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C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCO[C@H]2C)CC1 1507730827 VZQGLFVUXYOLRI-ZWOKBUDYSA-N 468.580 -1.094 30 10 JAEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)NCCOC)CC1 1690644391 IKZXBEBXDHQXGE-MRXNPFEDSA-N 471.584 -1.318 30 10 JAEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749038693 XDKOAPCTHVQHMY-GJZGRUSLSA-N 497.603 -1.876 30 10 JAEE CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 253609602 MASIZQYHVMQQKI-FHTIMHPYSA-N 454.513 -2.012 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC=C)CC1 1748990137 UMDHCSYKCUUFOU-INIZCTEOSA-N 451.553 -1.332 30 10 JAEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1760554679 JURUGUJLLWFTBT-AWEZNQCLSA-N 481.622 -1.137 30 10 JAEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOC)[C@H]1CCS(=O)(=O)C1 1507634090 KYDUCXDNTVPSQL-LSDHHAIUSA-N 461.566 -1.116 30 10 JAEE C=CCS(=O)(=O)CCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1540908019 AULIYUFMBXWUCX-FOIQADDNSA-N 482.563 -1.322 30 10 JAEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@@H]1C 1760555124 XTYHHSONPLVHQW-LSDHHAIUSA-N 490.608 -1.121 30 10 JAEE CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1=O 1775953994 GWMAFZPFSLUKMN-BDOOMEFASA-N 472.443 -2.921 30 10 JAEE in-vitro C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC(=O)N2)CC1 1588930195 PKBYUAOQLHXYJA-IAGOWNOFSA-N 493.590 -1.145 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@H]1C 1760522216 OALPUKBQNIDJAR-ZIAGYGMSSA-N 455.541 -1.420 30 10 JAEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CCNS(C)(=O)=O 729673056 RXKUOUFMEHKRIX-UHFFFAOYSA-N 472.552 -1.088 30 10 JAEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1507741344 ZPLXRLIUODCAMU-NRFANRHFSA-N 478.575 -1.084 30 10 JAEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1722368042 OXSHDYSAUPBIFF-HUUCEWRRSA-N 450.521 -1.285 30 10 JAEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1690644537 RJCVFXGFIGDYSW-HNNXBMFYSA-N 467.552 -1.276 30 10 JAEE C[C@@H](NS(=O)(=O)O)[C@H](NC(=O)/C(=N\OC(C)(C)C(N)=O)c1csc(N)n1)C(=O)O 22049732 SOFNQUFSURUYTQ-MGVLGQCZSA-N 452.471 -1.940 30 10 JAEE in-vitro C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1cc[nH]n1 1588138437 CRLQDRPYEHJHBX-INIZCTEOSA-N 460.520 -1.163 30 10 JAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1689988173 KQSJLPDZUQQPSJ-KBPBESRZSA-N 458.566 -1.253 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1 1740959620 BCPAWWFBQXKKOU-INIZCTEOSA-N 471.584 -1.318 30 10 JAEE NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O 13831159 UIMOJFJSJSIGLV-PDWQJGMQSA-N 466.410 -2.876 30 10 JAEE in-vitro C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1286776272 OBTZOQPLUSIBRH-KRWDZBQOSA-N 483.595 -1.222 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)CC)CC1 1300700541 SBAIXAJWTSBILA-INIZCTEOSA-N 474.609 -1.199 30 10 JAEE C=CCS(=O)(=O)CCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@@]1(OCC)CCOC1 1540908029 AULIYUFMBXWUCX-MGPUTAFESA-N 482.563 -1.322 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1705904232 JKFAAPUVEGCARO-LSDHHAIUSA-N 482.567 -1.531 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCCS2(=O)=O)CC1 1740696104 MFBXUDGZAYYWQV-MRXNPFEDSA-N 456.594 -1.029 30 10 JAEE CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)COS(=O)(=O)O 1088574929 AWPDIFXYBYYGRI-CJRYBXIDSA-N 459.382 -4.337 30 10 JAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCN1CCCS1(=O)=O)[C@H]1CCS(=O)(=O)C1 1300493838 WKZWXGIOLBWANT-GJZGRUSLSA-N 470.577 -1.109 30 10 JAEE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O 575338571 LAVIBJFXURBICK-NTSCZRBYSA-N 495.566 -1.869 30 10 JAEE C=CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 1857789600 KNUPPNGCEAQRSV-SVIYODGASA-N 472.487 -1.546 30 10 JAEE O=C(C=Cc1ccccc1)OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O 1903846499 XZGPUOQGERGURE-OCFFVZLTSA-N 492.477 -1.326 30 10 JAEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOC)[C@@H]1CCS(=O)(=O)C1 1507634083 KYDUCXDNTVPSQL-CABCVRRESA-N 461.566 -1.116 30 10 JAEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740575817 VZTWRYZFDQUMMU-CVEARBPZSA-N 479.563 -1.439 30 10 JAEE CC(=O)N[C@@H](C=O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O)[C@@H](OS(=O)(=O)O)[C@H](O)CO 1848436589 KRLLUAKFPATIPF-XPUACFEZSA-N 459.382 -4.337 30 10 JAEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@@H]12 8602941 IWVCMVBTMGNXQD-YBIRIINDSA-N 460.439 -1.244 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)CC1 1359301463 ZBAQYSKJSLNOTN-OAHLLOKOSA-N 455.541 -1.418 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1760523897 KNDNHSNUNLXVJY-KRWDZBQOSA-N 475.550 -1.018 30 10 JAEE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1NC(C)=O 616587581 LAVIBJFXURBICK-JOPBGKHMSA-N 495.566 -1.869 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2COCCO2)CC1 1507730736 UMLBZAIMLBRYCU-SJORKVTESA-N 454.553 -1.218 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1705904230 JKFAAPUVEGCARO-GJZGRUSLSA-N 482.567 -1.531 30 10 JAEE COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@H](C#N)[C@H]3C[C@@H]4[C@@H]([C@H]1[C@@H]2N(CCO)[C@H]4C#N)N3C 256917946 WTMKTMCADOSNBQ-QCBVCYGGSA-N 453.499 -1.436 30 10 JAEE C=C(CCC=C(C)C)CCO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 1615671643 PZQCYAJOGCQXOA-NFGHLGOBSA-N 492.518 -1.588 30 10 JAEE C=C1[C@@H](n2cnc3c(O)nc(N)cc32)C[C@H](O)[C@H]1CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O 1848438538 GMQIDGQRNSPPBH-IZPRTCNKSA-N 452.420 -1.894 30 10 JAEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N(C)C)CC1 1540904970 PPLOCZBEPZLFDM-MRXNPFEDSA-N 488.636 -1.009 30 10 JAEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1286342206 NWXNKUGICKFYIA-MRXNPFEDSA-N 481.579 -1.191 30 10 JAEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1705559880 GNNIGSJVUJGEKB-KGLIPLIRSA-N 460.582 -1.007 30 10 JAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCS(=O)(=O)NC[C@H]2CCCCO2)CC1 1631812162 ZAGZJTKBEZODID-OAHLLOKOSA-N 451.571 -1.730 30 10 JAEE C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690346180 MOQGNCPUNPDXHK-STQMWFEESA-N 473.943 -1.490 30 10 JAEE CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2333328764 NWUMPUQFMKERLR-KWOKUELKSA-N 496.550 -1.706 30 10 JAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC(=O)NCC(=O)NCc2ccccc2)CC1 1684009583 PAWQKMOBZBDRDD-UHFFFAOYSA-N 450.521 -1.786 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)CC1 1740960195 MYGKEIVSYYNASF-INIZCTEOSA-N 471.584 -1.318 30 10 JAEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2COCCO2)CC1 1286492778 IUKMMEHLVUVEJZ-ZWKOTPCHSA-N 496.590 -1.008 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCN(C)C2)CC1 1722437805 QKRCRCIGFOFCBW-FXAWDEMLSA-N 467.596 -1.567 30 10 JAEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCS(C)(=O)=O)CC1 1507728923 BNUIPGIGWRTFDL-OAHLLOKOSA-N 460.582 -1.589 30 10 JAEE CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1 136464159 XSPUSVIQHBDITA-DQMAFSCBSA-N 479.504 -1.190 30 10 JAEE CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 256103945 JHBBNAKIOKQRJS-LHURFDDSSA-N 470.581 -1.296 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOCCN(C)C)CC1 1359035687 BHCNAODOWDWJQR-SFHVURJKSA-N 469.612 -1.056 30 10 JAEE CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 1775984669 WOQQAWHSKSSAGF-XXUDRALKSA-N 482.567 -1.232 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)COC)CC1 1705904411 OLBNENUHHXWTOR-OAHLLOKOSA-N 485.567 -1.792 30 10 JAEE C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2[S@@](=O)C1 1848440658 SDMNIGJRMFVGSY-KEIGCJKLSA-N 469.457 -1.529 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)[C@H]1CC 1286790428 FBNBWVGDHYBOEK-ZIAGYGMSSA-N 455.541 -1.372 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)CC1 1359301462 ZBAQYSKJSLNOTN-HNNXBMFYSA-N 455.541 -1.418 30 10 JAEE CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O 616589220 WOQQAWHSKSSAGF-FODGTHPMSA-N 482.567 -1.232 30 10 JAEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1705568879 WTKGGTJOXHNPMS-HNNXBMFYSA-N 472.593 -1.034 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OC)CC1 1508091738 OQUGUZSIYOSIOC-CQSZACIVSA-N 471.540 -1.198 30 10 JAEE Nc1nc2c(ncn2[C@@H]2O[C@H](CS)[C@@H](O[P@](=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1 168056331 ZNRHZZUZTIGCHR-UUOKFMHZSA-N 459.270 -1.515 30 10 JAEE CC(=O)N[C@H](CS)C(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O 253859984 MQBCDKMPXVYCGO-BWGHSNKFSA-N 486.496 -6.452 30 10 JAEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1748818050 UXYVYWGFACMXCH-CABCVRRESA-N 488.592 -1.674 30 10 JAEE O=C(O[C@@H]1[C@H]2C=CO[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]2[C@]2(CO)O[C@H]12)c1ccccc1 1076499747 GOHHRVCULPSXEU-SOHNGJOOSA-N 466.439 -1.726 30 10 JAEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)NC)C1 1540892627 PIEUNLMCKBXCJO-GJZGRUSLSA-N 478.597 -1.059 30 10 JAEE C[C@@H]1O[C@H](O[C@H]([C@H](O)C=O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O 2333314576 KARNWFDIYRKBOE-GPXQNDDSSA-N 488.442 -2.852 30 10 JAEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)[C@@H](C)C1 1540903307 CMHUBKJJVVOYLH-GJZGRUSLSA-N 490.608 -1.121 30 10 JAEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N(C)CC)[C@@H]1CCS(=O)(=O)C1 1722363904 ICAQYYCYNLJLRL-ZIAGYGMSSA-N 460.582 -1.007 30 10 JAEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1301475499 UHWNZYYOXMRYER-UHFFFAOYSA-N 458.523 -1.257 30 10 JAEE C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 2333059781 FSCNUJMKSQHQSY-UJBCBYEKSA-N 458.460 -1.934 30 10 JAEE N#C[C@H](O[C@H]1C[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)c1ccccc1 254565479 FBBQPGUPGNHSSI-YTGJIGIESA-N 455.460 -2.444 30 10 JAEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCS1(=O)=O 1722426867 NRFOMWJYFJJLPX-INIZCTEOSA-N 490.608 -1.268 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(CC)C(=O)C1 1508088286 AFACALOFUNKGMY-HNNXBMFYSA-N 469.568 -1.028 30 10 JAEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1740994759 WECVTGUWUXPHFY-UHFFFAOYSA-N 484.579 -1.077 30 10 JAEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760187535 WSTPINGIFOEESB-ZIAGYGMSSA-N 464.591 -1.149 30 10 JAEE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]2NC(=N)N)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]1(O)C=O 238809697 ZQCCXYFQNUNFDL-ZNZBNXIPSA-N 568.537 -7.969 30 10 JAEE N#C[C@H](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)c1ccccc1 100033627 XUCIJNAGGSZNQT-BVQZMVKBSA-N 457.432 -3.108 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CNC(=O)C2)C1 1749669146 HTPNKDCIWDOAPE-KUHUBIRLSA-N 467.552 -1.370 30 10 JAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1540862801 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C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCOC2)CC1 1705638910 BAUMGXFAZPQQBI-LPHOPBHVSA-N 454.553 -1.482 30 10 JAEE CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 2039285652 MASIZQYHVMQQKI-CIRZKVHPSA-N 454.513 -2.012 30 10 JAEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCN(C)C2)CC1 1722437809 QKRCRCIGFOFCBW-YLJYHZDGSA-N 467.596 -1.567 30 10 JAEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1760187532 WSTPINGIFOEESB-KBPBESRZSA-N 464.591 -1.149 30 10 JAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CC1 1539431197 QDLRQGYXIZEWRK-MRXNPFEDSA-N 453.569 -1.108 30 10 JAEE C=CCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1 1616149939 SFQLDKSMEHBZRN-BIGXIKBRSA-N 474.459 -3.228 30 10 JAEE C=CCOC[C@@H](O)Cn1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)nc2c1c(O)nc(=O)n2C 606629947 HRLUBQSGQTZUNQ-VIFPVBQESA-N 462.423 -1.783 30 10 JAEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC 1588233823 RRWJSFYWXHOEMO-HNNXBMFYSA-N 458.566 -1.377 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(=O)NC)C1 1595550273 BLIAFEOQSRIBJB-KUHUBIRLSA-N 469.568 -1.124 30 10 JAEE C#CC[C@H]1NC(=O)CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC1=O)[C@@H](O)[C@H]2O 2080415160 SOLJSRCLOMTCIJ-VQEGESQYSA-N 452.508 -2.899 30 10 JAEE C[C@H](NS(=O)(=O)O)[C@H](NC(=O)/C(=N\OC(C)(C)C(N)=O)c1csc(N)n1)C(=O)O 22049737 SOFNQUFSURUYTQ-VQSOLXJISA-N 452.471 -1.940 30 10 JAEE in-vitro C=CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 616587611 LFZORGOUSJSBOB-USTKDNCBSA-N 494.578 -1.066 30 10 JAEE NC(=O)OC[C@@H]1[C@@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O 11616379 UIMOJFJSJSIGLV-NYYYVAHTSA-N 466.410 -2.876 30 10 JAEE CS(=O)(=O)OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H](O)[C@@H](COS(C)(=O)=O)OS(C)(=O)=O 44361935 UUVIQYKKKBJYJT-ZYUZMQFOSA-N 494.540 -3.650 30 10 JAEE in-man C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@@H]1C 1760522215 OALPUKBQNIDJAR-UONOGXRCSA-N 455.541 -1.420 30 10 JAEE NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O 12496595 WUUNPBLZLWVARQ-QAETUUGQSA-N 496.613 -2.034 30 10 JAEE endogenous,in-man CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O 59976040 LAVIBJFXURBICK-OEUZHLKXSA-N 495.566 -1.869 30 10 JAEE CC1(C)O[C@@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]2O1 585668938 POCSFDKCXYULQS-NZFPMDFQSA-N 454.497 -1.471 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@]2(CCOC2)C1 1690672061 GNYQVMXXFNQGQL-BEFAXECRSA-N 470.552 -1.091 30 10 JAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1286778471 ATAYPDULCMOLQG-MRXNPFEDSA-N 482.611 -1.065 30 10 JAEE CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO 2333319573 LJPWQHXQPRJXES-CBMQUATKSA-N 496.466 -4.770 30 10 JAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC)c(C)c2)CC1 1309801923 NZEITDKTRWCCIK-UHFFFAOYSA-N 450.564 -1.323 30 10 JAEE CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 18202350 FYDOORKXBWEKQM-GUQPPTOYSA-N 460.439 -1.400 30 10 JAEE in-vitro C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1300483864 MQXLBOKEFPNDAE-SUNYJGFJSA-N 472.593 -1.007 30 10 JAEE C=C(CCC=C(C)C)CCO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 1615671645 PZQCYAJOGCQXOA-XYDDJNEYSA-N 492.518 -1.588 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)CC1 1740960196 MYGKEIVSYYNASF-MRXNPFEDSA-N 471.584 -1.318 30 10 JAEE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 575231627 MASIZQYHVMQQKI-PDWJLPHZSA-N 454.513 -2.012 30 10 JAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1540862799 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COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@H]3[C@@H]4[C@@H](C[C@H]([C@@H]1C#N)N4C)[C@@H](C#N)N(CCO)[C@H]23 256917949 WTMKTMCADOSNBQ-QEKHGCSESA-N 453.499 -1.436 30 10 JAEE C/C(COc1ccccc1C(N)=O)=N\Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 504083275 YWRHPNSKEWLQBJ-NFMRMVROSA-N 472.462 -1.014 30 10 JAEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)CC1 1359045872 WMGBPCRSIVRPQV-MRXNPFEDSA-N 481.579 -1.335 30 10 JAEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@H]1C 1760555121 XTYHHSONPLVHQW-CABCVRRESA-N 490.608 -1.121 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)[C@@H](C)C1 1301499757 FLVKGJZWOASIGG-UONOGXRCSA-N 455.541 -1.420 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](COC)C1 1740959973 ICDLZJIXCQAPSC-CABCVRRESA-N 458.541 -1.235 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC2CC2)CC1 1300700021 KQFXZGUYPMPQTI-KRWDZBQOSA-N 465.580 -1.108 30 10 JAEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CCNS(C)(=O)=O)CC1 1749016110 ZZFCSPCGFBTMHC-UHFFFAOYSA-N 451.553 -1.085 30 10 JAEE Cc1cnc2c(N=C3NC(=O)[C@@H]4NCN([C@H]5C[C@@H](O)[C@@H](CO)O5)[C@@H]4N3)cc3c(nc(N)n3C)c2n1 604933975 GVRXLQYOKUKEPN-WYEVINAZSA-N 482.505 -1.860 30 10 JAEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(C)CN(C)C2=O)CC1 1588837047 PQZMOHBWALPJBS-OXQOHEQNSA-N 465.580 -1.156 30 10 JAEE CCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 256103939 JHBBNAKIOKQRJS-JOWGGMAUSA-N 470.581 -1.296 30 10 JAEE O=C(O)CN(CC(=O)O)CC(=O)N(C(=O)CN(CC(=O)O)CC(=O)O)[C@@H](CS)C(=O)O 207431717 KKTYGQSNLRUNTC-QMMMGPOBSA-N 467.409 -3.333 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC(=O)N2)CC1 1539451926 FOMBEGQXPDEMEZ-CVEARBPZSA-N 451.553 -1.355 30 10 JAEE N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O 936069590 XXHCDBRWXKYSBK-NOAMYHISSA-N 483.471 -7.051 30 10 JAEE in-vitro C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1690644538 RJCVFXGFIGDYSW-OAHLLOKOSA-N 467.552 -1.276 30 10 JAEE O=C[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@@H]1O 504646923 GKRYPTFRMAISOC-JVPLMJIZSA-N 498.393 -4.763 30 10 JAEE CC1=C[C@@H]2O[C@H]3[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O 1848441673 PUMXWMGECQIOGB-LDNOAZJDSA-N 458.460 -3.014 30 10 JAEE Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)NCCS)[C@@H](O)[C@H]1O 31541498 FPIGRWUROXHTJS-WOUKDFQISA-N 486.340 -1.219 30 10 JAEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740782968 ZYZMCZWFHZGPQZ-UONOGXRCSA-N 453.525 -1.666 30 10 JAEE COc1ccc(C=NN(C)c2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1 254380734 LELVSDYNFSATPG-LSCFUAHRSA-N 461.435 -1.090 30 10 JAEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1722365110 CQXOUUHOSNOHGX-JKSUJKDBSA-N 485.588 -1.334 30 10 JAEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)C[C@H]1C 1690724225 KQOZVPLENOBLOF-CABCVRRESA-N 490.608 -1.121 30 10 JAEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)CC1 1286820498 MKKFIAUMBLFXGH-MRXNPFEDSA-N 490.608 -1.120 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)N1CCOCC1 1722698740 LGTCDKKYVSJPQC-OAHLLOKOSA-N 485.567 -1.792 30 10 JAEE CC(C)C[C@H](C=O)NC(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C)C=O)[C@H]1CCNC(=N)N1 575125012 LAAPTJZMTVJGEE-IETPZCKNSA-N 496.569 -2.392 30 10 JAEE C=C1[C@@H](n2cnc3c(O)nc(N)nc32)C[C@H](O)[C@H]1CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O 575417292 MCUVCQZONGVYQH-KRGAZODMSA-N 453.408 -2.499 30 10 JAEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2COCCO2)CC1 1588837434 UMLBZAIMLBRYCU-DLBZAZTESA-N 454.553 -1.218 30 10 JAEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740782967 ZYZMCZWFHZGPQZ-KGLIPLIRSA-N 453.525 -1.666 30 10 JAEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@](F)(C#N)C3)n2CC(=O)N2CCOCC2)C1 1505139815 GVAANHPMHGAJEI-KSSFIOAISA-N 471.515 -1.088 30 10 JAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC[C@@H]1NC(=O)NC1=O 1690019628 NLLWICLSPBAXLZ-LSDHHAIUSA-N 463.520 -1.328 30 10 JAEE C=C1[C@@H](n2cnc3c(O)nc(N)cc32)C[C@H](O)[C@H]1CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 575418277 GMQIDGQRNSPPBH-OQXQLMLSSA-N 452.420 -1.894 30 10 JAEE CC(=O)N[C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 941250557 MQBCDKMPXVYCGO-PAJDKWHFSA-N 486.496 -6.452 30 10 JAEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1594813813 ZGVAXDWOLBHNNC-JKSUJKDBSA-N 497.578 -1.649 30 10 JAEE C#CCN(c1nnc(CN2CCCC2=O)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1722370931 FYDLLAPEWYFYAT-CQSZACIVSA-N 458.566 -1.424 30 10 JAEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1539220030 GWFQMGKKNAEESP-MDZRGWNJSA-N 471.605 -1.127 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1540870965 ATZMQZXXAIYKLD-UONOGXRCSA-N 469.524 -1.446 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NC(C)C)CC1 1539452658 XFNYRUAZSDIIGH-INIZCTEOSA-N 453.569 -1.109 30 10 JAEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCOC2)CC1 1722447631 NQANIXATFBPIIP-UWJYYQICSA-N 496.590 -1.272 30 10 JAEE C[S@](=O)CCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2333056130 HUCGRJSHMZWRQQ-KCRFXLQZSA-N 451.541 -1.409 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)[C@@H]1CC 1286790423 FBNBWVGDHYBOEK-KBPBESRZSA-N 455.541 -1.372 30 10 JAEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)N(C)C 1690047021 KNVRKSGLBDCENR-INIZCTEOSA-N 472.593 -1.035 30 10 JAEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690484818 FBRDOQXZJJZVKN-LSDHHAIUSA-N 467.552 -1.276 30 10 JAEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1741002484 IZZYXSMMIKYUAU-GJZGRUSLSA-N 499.619 -1.323 30 10 JAEE C#CC[C@H]1NC(=O)CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC1=O)[C@H](O)[C@@H]2O 2080415161 SOLJSRCLOMTCIJ-YMBUTIGBSA-N 452.508 -2.899 30 10 JAEE CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 256103949 JHBBNAKIOKQRJS-NYOJYESTSA-N 470.581 -1.296 30 10 JAEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1540862044 PGLZUWNLVSXFMQ-UHFFFAOYSA-N 462.555 -1.301 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(=O)NC)C1 1595550274 BLIAFEOQSRIBJB-LIRRHRJNSA-N 469.568 -1.124 30 10 JAEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749038695 XDKOAPCTHVQHMY-LSDHHAIUSA-N 497.603 -1.876 30 10 JAEE CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 584578411 WOQQAWHSKSSAGF-XLQVLROVSA-N 482.567 -1.232 30 10 JAEE CS(=O)(=O)CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn3ccccc23)c1=O 729673126 TYOPKSHSJXNXBI-UHFFFAOYSA-N 487.563 -1.036 30 10 JAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCS(=O)(=O)C1 1539267230 YAGUHBFTRONHLG-QAPCUYQASA-N 471.561 -1.767 30 10 JAEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)[C@H](C)C1 1540903304 CMHUBKJJVVOYLH-CABCVRRESA-N 490.608 -1.121 30 10 JAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1300466638 YYWINZRNGQXAIJ-HUUCEWRRSA-N 460.582 -1.038 30 10 JAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1300681884 BYKCYFXDINBWJQ-JKSUJKDBSA-N 473.625 -1.075 30 10 JAEE O=C(O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12)c1ccc(O)cc1 70647112 UXSACQOOWZMGSE-GYNZNVMQSA-N 482.438 -2.020 30 10 JAEE in-vitro C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(C)(=O)=O)CC1 1507728918 BNUIPGIGWRTFDL-HNNXBMFYSA-N 460.582 -1.589 30 10 JAEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1705568880 WTKGGTJOXHNPMS-OAHLLOKOSA-N 472.593 -1.034 30 10 JAEE C#CC[C@H]1NC(=O)CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC1=O)[C@H](O)[C@H]2O 2080415159 SOLJSRCLOMTCIJ-VKSPVCMPSA-N 452.508 -2.899 30 10 JAEE O=C[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@@H]1O 2333268801 GKRYPTFRMAISOC-VQPQPLGVSA-N 498.393 -4.763 30 10 JAEE CS(=O)(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 1540728356 DFHJRZKXUGFSKK-UHFFFAOYSA-N 455.562 -1.032 30 10 JAEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760187534 WSTPINGIFOEESB-UONOGXRCSA-N 464.591 -1.149 30 10 JAEE N#C[C@H](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)c1ccccc1 2065316229 XUCIJNAGGSZNQT-WGUPFLGISA-N 457.432 -3.108 30 10 JAEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 941195448 BWPAUHFEZFTASB-LUVPITIUSA-N 476.438 -2.756 30 10 JAEE CS(=O)(=O)OCC[C@@H](OS(C)(=O)=O)[C@@H](CCOS(C)(=O)=O)OS(C)(=O)=O 166984701 SCYHCAJXPUBWAA-NXEZZACHSA-N 462.542 -1.591 30 10 JAEE C[N+](C)(C)[C@@H](Cc1cnc([S@@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[nH]1)C(=O)O 219964487 SJHLSLUUWIBQNS-HBCRSHFUSA-O 462.505 -2.019 30 10 JAEE in-vitro Nc1nc(O)c2c(n1)NC[C@@H](CN([CH-]O)C1=C=C=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C#C1)N2[CH-]O 1083079951 BEHJHSISRWMJLH-UONOGXRCSA-N 499.440 -1.334 30 10 JAEE C=CCCOCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690497255 LBWFSRROXSKXES-ZIAGYGMSSA-N 455.541 -1.372 30 10 JAEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1539220027 GWFQMGKKNAEESP-GJYPPUQNSA-N 471.605 -1.127 30 10 JAEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12 100303029 OWFJMIVZYSDULZ-WYWHCLSUSA-N 460.439 -1.400 30 10 JAEE in-vitro C#CCN(c1nnc(CN2CCCC2=O)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1358965912 DNZDSINYHLVZQG-HNNXBMFYSA-N 472.593 -1.081 30 10 JAEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCS(=O)(=O)C1 1690046298 AJYQVXLSKPYTHT-QFBILLFUSA-N 485.588 -1.377 30 10 JAEE N#C[C@H](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)c1ccccc1 238809606 XUCIJNAGGSZNQT-UZJVPUQWSA-N 457.432 -3.108 30 10 JAEE CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1775984666 WOQQAWHSKSSAGF-KGVZPYAVSA-N 482.567 -1.232 30 10 JAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](NS(=O)(=O)c2cccs2)[C@@H](C)O)CC1 1636475541 MUTWTBVUVYILHC-TZMCWYRMSA-N 450.564 -1.612 30 10 JAEE C=CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 2037521846 LFZORGOUSJSBOB-WHCZQRNLSA-N 494.578 -1.066 30 10 JAEE C=CCc1ccc(O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 2069668920 IXBZGANUFHLILF-NUASCYGXSA-N 458.460 -1.849 30 10 JAEE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1NC(C)=O 616587569 LAVIBJFXURBICK-DFJUZVJWSA-N 495.566 -1.869 30 10 JAEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1595823850 SXHKAQJXYFOAQD-UHFFFAOYSA-N 493.590 -1.072 30 10 JAEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2COCCO2)CC1 1286492775 IUKMMEHLVUVEJZ-ROUUACIJSA-N 496.590 -1.008 30 10 JAEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1359048927 DQOFBXLPQJQHSW-OLZOCXBDSA-N 455.566 -1.598 30 10 JAEE CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 616585434 KCCBGPCYGBPHBR-XZWPAVHZSA-N 468.540 -1.622 30 10 JAEE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O 2037829653 VTWUSCNZCBEDQO-KAXHSSPGSA-N 488.439 -6.703 30 10 JAEE C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](CC(N)=O)C(N)=O)=C[C@H](NC(=O)[C@@H](C)NC)[C@H]1O 1614386085 DTCMPUUHXBPIIS-DJEPCVJESA-N 454.484 -3.104 30 10 JAEE CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 616589222 WOQQAWHSKSSAGF-FQNYCCSXSA-N 482.567 -1.232 30 10 JAEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCOC2)CC1 1705638909 BAUMGXFAZPQQBI-APWZRJJASA-N 454.553 -1.482 30 10 JAEE CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCOP(=O)(O)O)C3=O)N1C[C@@H]1N[C@@H]12 104948919 MNOGBRROKHFONU-CJUKMMNNSA-N 458.364 -1.911 30 10 JAEE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 575231631 MASIZQYHVMQQKI-TZKYPUSKSA-N 454.513 -2.012 30 10 JAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)N(C)C)CC1 1286479328 GVEDTEOTSSMRLI-INIZCTEOSA-N 453.569 -1.156 30 10 JAEE C#CCN(c1nnc(CN2CCCC2=O)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1722370930 FYDLLAPEWYFYAT-AWEZNQCLSA-N 458.566 -1.424 30 10 JAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1722368041 OXSHDYSAUPBIFF-GJZGRUSLSA-N 450.521 -1.285 30 10 JAEE CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 1775984668 WOQQAWHSKSSAGF-XCCNGPICSA-N 482.567 -1.232 30 10 JAEE C=CCOC[C@H](O)Cn1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)nc2c1c(O)nc(=O)n2C 606629941 HRLUBQSGQTZUNQ-SECBINFHSA-N 462.423 -1.783 30 10 JAEE C=CCS(=O)(=O)CCn1c(CC)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1690725067 DOSVTCODXWGIEI-UHFFFAOYSA-N 454.553 -1.051 30 10 JAEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1508081334 XDWVLQIEUAHANK-UHFFFAOYSA-N 471.522 -1.512 30 10 JAEE C#CCN(c1nnc(CN2CCCC2=O)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1300502891 ZHQZYFDUQRJOKL-CQSZACIVSA-N 458.566 -1.424 30 10 JAEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12 1073364059 JLGOGFIHBRJQHY-BHOONSPOSA-N 460.439 -1.400 30 10 JAEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOC)[C@@H]1CCS(=O)(=O)C1 1507634089 KYDUCXDNTVPSQL-HUUCEWRRSA-N 461.566 -1.116 30 10 JAEE O=C(C=Cc1ccccc1)OC[C@@]12O[C@@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 2053487578 SCIGYBYAZUFDLA-NVZUWZMTSA-N 492.477 -1.326 30 10 JAEE COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O 8221342 WAYNIXHIORQRDI-RWLFMTGCSA-N 480.466 -1.344 30 10 JAEE in-vitro C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740782966 ZYZMCZWFHZGPQZ-KBPBESRZSA-N 453.525 -1.666 30 10 JAEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@@H]12 105005387 IWVCMVBTMGNXQD-RCRDKZKFSA-N 460.439 -1.244 30 10 JAEE C[S@](=O)CCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2333227927 OOGAQHVYHLPICD-INAWAZHTSA-N 465.568 -1.019 30 10 JAEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1300482371 FAJQLGCASTYVDK-RBSFLKMASA-N 461.566 -1.070 30 10 JAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](OC)[C@H](OC)C1 1722698799 MNKWQTDFUCGWDY-QLFBSQMISA-N 458.541 -1.237 30 10 JAEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNS(C)(=O)=O)C1 1722717743 CXNJPXTYIPLXQX-CABCVRRESA-N 478.597 -1.059 30 10 JAEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1286779525 VHVBDJGUDCRQGY-UHFFFAOYSA-N 460.539 -1.011 30 10 JAEE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O 575232729 ZMHROAVAQHSNOY-LSFJHKERSA-N 495.566 -1.869 30 10 JAEE CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)C1=O 605692716 GWMAFZPFSLUKMN-JHFKPESTSA-N 472.443 -2.921 30 10 JAEE in-vitro C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1286778812 FGZTUJBWGXHSFY-INIZCTEOSA-N 482.611 -1.065 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)C[C@@H]1C 1286791389 SKWRAHHDOXMQDX-HOCLYGCPSA-N 469.568 -1.030 30 10 JAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1300681878 BYKCYFXDINBWJQ-CVEARBPZSA-N 473.625 -1.075 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(=O)OC)C1 1760522818 ZGZFTIMVTFCLFK-KBPBESRZSA-N 456.525 -1.088 30 10 JAEE OC[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)/C=N/Nc1nncc2ccccc12 1776009525 RNMZGXFACLJOMO-WNZSTUGISA-N 484.462 -3.712 30 10 JAEE CN(C)[C@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 2070812781 LUIPXMIQGDWPOS-QUOJQKCVSA-N 460.439 -1.870 30 10 JAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1300466637 YYWINZRNGQXAIJ-GJZGRUSLSA-N 460.582 -1.038 30 10 JAEE O=C(CCN1C(=O)C=CC1=O)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 725431670 JLOXUKSUJLLWBT-NSHDSACASA-N 459.433 -1.548 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](OC)[C@H](OC)C1 1722698800 MNKWQTDFUCGWDY-ZNMIVQPWSA-N 458.541 -1.237 30 10 JAEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1286383736 FAJQLGCASTYVDK-KKUMJFAQSA-N 461.566 -1.070 30 10 JAEE C[C@@H]1O[C@H](O[C@H]([C@H](O)C=O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O 2333314577 KARNWFDIYRKBOE-NDCUSDMQSA-N 488.442 -2.852 30 10 JAEE CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O 77312018 WSRKPJOHKUHAFB-ABBNSYCWSA-N 468.496 -2.484 30 10 JAEE in-vitro C#CCN(c1nnc(C(=O)N2CCCC2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1539200297 FVILNGXRESNNPD-AWEZNQCLSA-N 458.566 -1.310 30 10 JAEE CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@@H]12)c1csc(N)n1 40163265 XSPUSVIQHBDITA-ZAHLWZCVSA-N 479.504 -1.190 30 10 JAEE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 140511501 MASIZQYHVMQQKI-KQQDEHDTSA-N 454.513 -2.012 30 10 JAEE CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1NC(C)=O 253609597 LAVIBJFXURBICK-IQQHNCAKSA-N 495.566 -1.869 30 10 JAEE N#C[C@H](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)c1ccccc1 238809608 XUCIJNAGGSZNQT-ZGFYAMJCSA-N 457.432 -3.108 30 10 JAEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(=O)NC)C1 1749038485 SSJGHZJXRTUUOS-HUUCEWRRSA-N 472.593 -1.071 30 10 JAEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)[C@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 941195455 BWPAUHFEZFTASB-NPGQELSCSA-N 476.438 -2.756 30 10 JAEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)N(C)C)CC1 1286479336 GVEDTEOTSSMRLI-MRXNPFEDSA-N 453.569 -1.156 30 10 JAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(C)=O)CC1 1740960015 JAYPFIKQQRIIGH-INIZCTEOSA-N 469.568 -1.028 30 10 JAEE