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NS(=O)(=O)c1nnc(/N=C/c2ccc(/C=N/c3nnc(S(N)(=O)=O)s3)cc2)s1 1772582492 POYLPFBKCBUDHA-IAGONARPSA-N 458.532 0.186 30 1 JCEF C=C1C[C@](OC)([C@H](O)C(=O)N[C@H](OC)[C@@H]2C[C@H](O)C(C)(C)[C@H](C[C@H](CO)OC)O2)O[C@@H](C)[C@H]1C 2356335029 RYMNJJUXEZDWPS-CVJGPHMPSA-N 489.606 0.722 30 1 JCEF C=C1[C@H]2C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)C(=O)[C@@H]2C[C@@]23C[C@H](CC[C@H]12)[C@](C)(O)C3 2356581965 RLZYGWADHXMHHW-DTJGMTFLSA-N 480.598 0.920 30 1 JCEF C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)c1 14680101 LFQREKVEOMIWQF-BBMSBQBJSA-N 494.449 0.290 30 1 JCEF endogenous,in-man O=S(=O)(O)O/N=C(\CCCCc1ccccc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 85772983 PJZFULXMEGMUDK-XVZKCVSJSA-N 451.519 0.065 30 1 JCEF in-man C=C1C(=O)O[C@@H]2/C=C(/CO)C[C@H](O)/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12 85959614 ITNBCDHJIVJLJO-KENVJYDZSA-N 452.456 0.366 30 1 JCEF N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl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c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@H]12 2356669556 HACVRJQARVMPPW-WZODHSEKSA-N 464.858 0.108 30 1 JCEF CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O 27089170 HILXJVQNDXBWMZ-XSDIEEQYSA-N 472.443 0.381 30 1 JCEF CC(C)(C)C(=O)ON[C@H](CCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O 49792729 IRPBILJMDZHAKG-CVXDVXMKSA-N 483.547 0.303 30 1 JCEF C=CCc1ccc(O[C@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 257488614 MXIGGCCKAQLWPD-BYGOBXPBSA-N 478.450 0.584 30 1 JCEF endogenous,in-man C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)cc4[C@@H]3CC[C@@]21C 2356637081 GKEOXSLQQBYORC-NFBLGWRZSA-N 474.550 0.791 30 1 JCEF Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)/N=C(\O)c4ccccc4O)C[C@H]3O)c12 28604534 NERGYNIRPZTXFM-DKRRZFASSA-N 450.433 0.029 30 1 JCEF C=C1[C@H](C)[C@H](C)O[C@H](O)[C@@H]1[C@H](O)C(=O)N[C@H](OC)[C@@H]1O[C@H](C[C@H](COC)OC)C(C)(C)C[C@@H]1O 2356535288 SOGVLNNXJMPAOS-YWELZKBOSA-N 489.606 0.578 30 1 JCEF C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@@H]3[C@@H]2O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]3OC)O[C@@H](C)[C@H]1C 2356706266 ZWMAIXIBZBVFJZ-UIDPAXNASA-N 487.546 0.440 30 1 JCEF CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@H]2[C@@H](O)[C@]34O[C@@]3(C)C(=O)O[C@H]4C=C(C)C[C@@H](OC(C)=O)[C@H](O)[C@@]12C 2356804048 XQVDRZGTTPRSQS-TUEPQQQHSA-N 480.510 0.558 30 1 JCEF CC(C)[C@H](O)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 263590789 PXCOYCUFJMMDCP-OJRWILAWSA-N 496.641 0.825 30 3 JCEF COc1cc2ccc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)N(C)CC(=O)O)cc2cc1OC 28756194 KBSPKDKYKLWVHG-MRXNPFEDSA-N 495.558 0.101 30 1 JCEF N#Cc1ccc(CSc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 49053141 FIZGZEAJLKVWBV-LSCFUAHRSA-N 495.410 0.012 30 1 JCEF COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95711210 GEMOEUXAAXRSAY-LQWHRVPQSA-N 481.615 0.473 30 1 JCEF NCCCCCNC(=O)C[C@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 34509593 VXPAAABROXRBQT-UTYWTXRGSA-N 459.591 0.738 30 1 JCEF CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(OC)c3ccccc3n1)c(=O)n2C 473247783 ICGAEPJGOWMJHL-UHFFFAOYSA-N 474.525 0.330 30 1 JCEF C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=CC4=C(C2=C3O)[C@H](O)[C@H](O)[C@](C)(O)C4=O)CC[C@H]1O 2356471966 GQVDWZKJJJFBJS-MLKKRMHUSA-N 456.447 0.751 30 1 JCEF COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@@]3(C)[C@H](O)C3=C(CCC3=O)[C@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356616216 TUYMZUKMKZFIIE-MXWKKJSMSA-N 496.597 0.609 30 1 JCEF C#CCNS(=O)(=O)CCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO 1911586294 NECFDNDZCZSPAB-UHFFFAOYSA-N 461.273 0.993 30 1 JCEF C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)N2CCC[C@@H](CO)C2)C1 27521017 UZNQGSNEUKICQP-JFIYKMOQSA-N 480.635 0.222 30 1 JCEF NC(N)=NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1 34633567 OWTAUUCOCLKTMY-QGZVFWFLSA-N 482.582 0.009 30 1 JCEF CSCCCCC/C(=N/O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 95635826 QUHKCUMRZNSHRI-KEBPIHCLSA-N 466.582 0.308 30 1 JCEF in-vitro C[C@@]12CCC(=O)C=C1[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 2356344701 CZISKGRAMZYTOO-IBKGJXNHSA-N 466.571 0.674 30 1 JCEF CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 14692948 MLDQZNYFEGLVAS-NWLCXAKZSA-N 482.526 0.808 30 1 JCEF endogenous,in-man CCCCN(CC(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)CCCC2 28265627 OCGCTFYKUBLYAA-IBGZPJMESA-N 481.619 0.979 30 1 JCEF CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@@H]2[C@H](O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@@H](OC(C)=O)[C@H](O)[C@@]12C 255281529 XQVDRZGTTPRSQS-HFNPHWKCSA-N 480.510 0.558 30 1 JCEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)OC)c(=O)n2C 1857534975 RYCQOHVTWIZBAD-QGZVFWFLSA-N 464.526 0.682 30 1 JCEF C=C[C@@]1(C)CC[C@@H]2C(=CC(=O)[C@H]3[C@@](C)(CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)C[C@]23C)C1 2356793253 HCFODYKJCHNLMU-PDLKDVPBSA-N 496.597 0.059 30 1 JCEF C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O 95911183 LEVRALBKFMUOBN-FEQWJSIDSA-N 464.511 0.490 30 1 JCEF biogenic,in-vitro C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4[C@H]3C[C@@H]21 2356418949 BNDDTTIRGZIQSE-VFZKDHPXSA-N 496.516 0.497 30 1 JCEF C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)OC(=O)C(=CC)[C@@]23CC[C@](C)(O)CC(=O)[C@@]1(C(=C)C(=O)OC)O3 2356494265 XESPVRBIIZVOLH-JYTHNSPOSA-N 478.494 0.840 30 1 JCEF Nc1nc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 12405891 OQHQDJKKAVBZKY-VWSCUNPCSA-N 456.419 0.039 30 1 JCEF COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95715555 CJXQIJZYSRPBFC-YZLZLFLDSA-N 468.572 0.292 30 1 JCEF C[C@@](CCN1Cc2cc(C#Cc3ccc([C@H](O)CO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O 1857587873 IGDUVBBZILMBCM-DENIHFKCSA-N 475.523 0.396 30 1 JCEF CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\Nc1nc(=O)c2ccccc2[nH]1)OC(C)=O 31895017 FENOOCYBEBBYIR-NOBIMFIGSA-N 476.442 0.679 30 1 JCEF C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)O)[C@@H]12 169300734 WKVRXCYBZOWRLM-PRNSHJAGSA-N 466.483 0.899 30 1 JCEF CC(=O)O[C@H]1[C@@H](C)[C@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](/C=C(CO)\C=C/[C@@H](O)[C@]2(C)[C@@H]2O[C@H]12)OC(=O)[C@@H]3C 255278142 WVANZYSYMWBAHQ-QMQCBTKCSA-N 480.510 0.031 30 1 JCEF CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@H]1CN 653845118 RJFNYVOTFDNNOU-PKCARXMOSA-N 463.376 0.628 30 1 JCEF CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@H](O)[C@@H](O)CC(C)=C[C@H]3OC(=O)[C@@]4(C)O[C@]134)[C@H](OC(C)=O)C[C@@H]1O[C@@]12C 2356789186 CZOYHZYZYNWFTH-FVSSHCAYSA-N 480.510 0.558 30 1 JCEF CN(C)[C@@H]1C(=O)/C(=C(/N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 100445980 WKZUQOQLOHMCQC-XQLVDEIISA-N 478.885 0.282 30 1 JCEF COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(OC)=CC(=O)[C@@H](OC)[C@]1(O)C3=O 2356733227 GGJYJLRNKHMHQJ-GMKZXUHWSA-N 486.429 0.618 30 1 JCEF C=C[C@@H]1[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)OC=C2C(=O)OCC[C@@H]21 2356336286 KXDRSDLZKYGACK-NGOSXOSYSA-N 484.454 0.121 30 1 JCEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1C=CC1=CC(=O)OC1 2356791230 GMQSBMDFISXBIN-HSQQKXATSA-N 494.581 0.592 30 1 JCEF 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