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459.488 -0.497 0 10 JBAE CN(C[C@@H]1CCCO1)C(=O)COc1cn(CCO)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870546738 WEAPVIFDBWHRGU-FQEVSTJZSA-N 486.573 -0.031 0 10 JBAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(N)=O)cn2Cc2ccc(S(N)(=O)=O)cc2)CC1 1870668163 SHGCVDOXIOLHGJ-UHFFFAOYSA-N 477.543 -0.928 0 10 JBAE COCCN(CCOC)c1nc(=NC[C@@H](C)O)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871633109 VTMDCFKNJQIZEL-CYBMUJFWSA-N 459.507 -0.423 0 10 JBAE CCN(CC)CCNC(=O)c1ccc(Nc2nc(=NCCCO)nc(N(CCO)CCO)[nH]2)cc1 1871705052 RZDBHKSLYZBGFH-UHFFFAOYSA-N 490.609 -0.306 0 10 JBAE COCCCn1c(C(=O)N2CCN(CCO)CC2)cc2c(NCCN3CCOCC3)ncnc21 1875221479 REFSNHNUKXFLOY-UHFFFAOYSA-N 475.594 -0.038 0 10 JBAE C[C@H](C(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)N1CCN(C(=O)OC(C)(C)C)CC1=O 2358558131 YOENCDHRWSILMG-WBTNSWJXSA-N 486.566 -0.089 0 10 JBAE COc1ccccc1CC(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)CSC)CN3C(=O)[C@@H]21 25187334 KYJSIUBHHYHJCH-NARAOEGZSA-N 460.556 -0.214 0 10 JBAE biogenic 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494.640 -0.587 0 10 JBAE CC(=O)N[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2CCN2CCCS2(=O)=O)C1 1722819488 GFGGTAPEDZWAGV-INIZCTEOSA-N 453.569 -0.459 0 10 JBAE CCCNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](NC(C)=O)C1 1745784303 IAJKMXSNCFDBKD-IAGOWNOFSA-N 485.611 -0.368 0 10 JBAE C[C@@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1)N(C)C 1761500004 CSXCHSDCINYXLZ-MELADBBJSA-N 451.619 -0.692 0 10 JBAE CCC[C@@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)N1CCOCC1 1765450974 DMXXMWXRSULTJR-OXJNMPFZSA-N 488.611 -0.543 0 10 JBAE CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1768247589 DIJNHKDPYQEPOL-ZBFHGGJFSA-N 467.596 -0.547 0 10 JBAE COCC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H](C)CN2CCOCC2)CC1 1769144139 ARMLINUTYMUDMC-ZWKOTPCHSA-N 484.623 -0.557 0 10 JBAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC2CC2)C1 1769205610 AMKIDJDZURAQQC-HZPDHXFCSA-N 483.595 -0.900 0 10 JBAE CNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(N(C)C)CCOCC2)CC1 1769217891 ACZRPVXPWUOCST-HNNXBMFYSA-N 471.628 -0.039 0 10 JBAE CN([C@H]1CS(=O)(=O)C[C@H]1S(C)(=O)=O)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 1858197151 FYIYIXVQNFHSCQ-UONOGXRCSA-N 464.543 -0.829 0 10 JBAE CCOc1cccc([C@H]2C(C(=O)NCCN3CCOCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865723052 GMGHNHQEHPKEGF-KRWDZBQOSA-N 485.541 -0.374 0 10 JBAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1C(=O)O)C(C(=O)NCCCN1CCOCC1)=C(N)O2 1865723136 JFGVSXXXDJVAOM-INIZCTEOSA-N 499.524 -0.685 0 10 JBAE Cc1cccc([C@@H]2C(C(=O)NCCCN3CCOCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865723685 TUSQYCYZTANSEH-QGZVFWFLSA-N 469.542 -0.074 0 10 JBAE COc1ccc([C@@H]2C(C(=O)NCCCN3CCCC3=O)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865730541 RSBLOSKTDDEBGL-QGZVFWFLSA-N 483.525 -0.084 0 10 JBAE CCOC(=O)CCCOc1cn(CCOCCO)c(CN2CCN(CCO)CC2)cc1=O 1870373067 ZMQAAADRDKLVFS-UHFFFAOYSA-N 455.552 -0.311 0 10 JBAE COCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872947353 ASMMWHJLPCAUAP-SFHVURJKSA-N 480.587 -0.274 0 10 JBAE CC(C)(C)OC(=O)N1CC[C@](O)(C(=O)N2C[C@@H](C(N)=O)C[C@@H](NC(=O)C(F)(F)F)C2)C1 2076779137 RUBZWIOSNRYYGX-WVQJBOLRSA-N 452.430 -0.261 0 10 JBAE CN(C)S(=O)(=O)CCCNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2341864390 ABIYQZQHUXEGMZ-AWEZNQCLSA-N 451.523 -0.433 0 10 JBAE COC(=O)[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCNCC1 25429177 OIGFRKSBAIDFOK-YJBOKZPZSA-N 466.560 -0.435 0 10 JBAE biogenic CN1CCN(S(=O)(=O)N2CCN(C(=O)CNc3ccc(S(C)(=O)=O)cc3)CC2)CC1 1290817668 HINYZTHPYBPHLN-UHFFFAOYSA-N 459.594 -0.862 0 10 JBAE C[C@@H]1OCC[C@@]12CN(c1nnc(CN3CCCC3=O)n1CCNS(C)(=O)=O)C[C@@H](C)O2 1291276058 FJTOUAMBNXPTGL-ZRGWGRIASA-N 456.569 -0.278 0 10 JBAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)NC(CC)CC)n2Cc2nncn2C)C1 1296324894 DNKASBNBHFNQSA-CQSZACIVSA-N 453.573 -0.109 0 10 JBAE CC(C)[C@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N(C)C)CC1 1302495434 DGXIVKPKRPHOHV-OXJNMPFZSA-N 456.613 -0.203 0 10 JBAE CNS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(CCN2[C@@H](C)CC[C@H]2C)CC1 1315063369 FKOQTHLXLYKXIC-HDICACEKSA-N 484.671 -0.040 0 10 JBAE CS(=O)(=O)N1CCCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)NCC(F)F)CC1 1316351535 GJBSSHFCIUBMPD-UHFFFAOYSA-N 463.511 -0.633 0 10 JBAE CC(C)[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)N(C)C)CCO1 1359751561 GFHPYTAJDKGHPF-HZPDHXFCSA-N 494.640 -0.636 0 10 JBAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C1CC1)N(C)C 1360621785 FDZULULEMXHEJT-PVAVHDDUSA-N 492.668 -0.180 0 10 JBAE CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1500895127 CKTRBFLLFOMCSX-HNNXBMFYSA-N 452.541 -0.392 0 10 JBAE CCn1cnnc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N(C)C(C)=O)CC1 1502237658 DFHVXICMQDRFKJ-ZDUSSCGKSA-N 453.573 -0.005 0 10 JBAE CCO[C@]1(c2nnc(N(C)[C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)CCOC1 1516122362 CWCSECBEMAMJNY-DNVCBOLYSA-N 457.553 -0.588 0 10 JBAE COc1ncccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC(C)C)CC1 1518551000 HNJKYIRYGOBURJ-INIZCTEOSA-N 494.622 -0.013 0 10 JBAE CCn1cc(CN(C)c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC(F)F)cn1 1547614180 HZSKFYQJFSZLEQ-CQSZACIVSA-N 490.537 -0.155 0 10 JBAE CC(C)NC(=O)c1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)n1C[C@]1(O)CCO[C@H]1C 1608551337 CLLMTUSOEFPNKK-ZMPRRUGASA-N 463.583 -0.255 0 10 JBAE COc1ccc(Br)c(C(=O)N[C@@H]2C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@H]2O)c1 1616174432 TYRNLNXTJCTHRA-FMKPAKJESA-N 456.293 -0.400 0 10 JBAE CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@H](C)C1 1617324812 AGWVWZRCKVISLJ-HUUCEWRRSA-N 465.598 -0.339 0 10 JBAE CN(C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CC2)CC1)S(C)(=O)=O 1617788535 CDGMWTRFBXXAGR-INIZCTEOSA-N 476.625 -0.119 0 10 JBAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(C)CN(C)C2=O)[C@H](C)C1 1690850429 HBYXUXPNQLDTKP-PTSWNOGYSA-N 483.595 -0.854 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)COC(=O)N3)n1CCN1CCOC[C@@H]1C 1692776880 AOTJVXIGNSGASC-GJZGRUSLSA-N 471.584 -0.312 0 10 JBAE CN(C)c1cccnc1Cn1c(CN2CCCC2=O)nnc1N1CCN(S(C)(=O)=O)CC1 1696611479 AXAFAJJAOGLKCB-UHFFFAOYSA-N 462.580 -0.009 0 10 JBAE CC(C)[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNS(C)(=O)=O)CCO1 1706350637 CWSQEESZRQCHAV-GJZGRUSLSA-N 480.613 -0.979 0 10 JBAE C[C@H](CN1CCOCC1)Cn1c(CN2CCCC2=O)nnc1N1CCN(S(C)(=O)=O)CC1 1706824073 BOQANKPAJJENFA-QGZVFWFLSA-N 469.612 -0.550 0 10 JBAE CCN(CC)CC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2C[C@]2(O)CCN(C)C2)CC1 1710045126 CVLOBLNGEQKLNW-QFIPXVFZSA-N 464.615 -0.527 0 10 JBAE COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2ccccn2)CC1 1712461081 BGWQJEHSORLTMW-MRXNPFEDSA-N 451.553 -0.021 0 10 JBAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCCS(C)(=O)=O)C[C@@H]2C)CC1 1741063291 IPWQFQWAODNDMH-FUHWJXTLSA-N 483.639 -0.160 0 10 JBAE Cn1cc(-c2nnc(N3CCO[C@H](C(F)(F)F)C3)n2C[C@]2(O)CCS(=O)(=O)C2)cn1 1767463422 BOTRGEHSEWDKSB-SWLSCSKDSA-N 450.443 -0.004 0 10 JBAE COc1cccc([C@H]2C(C(=O)NCCCN(C)C)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1O 1865719100 UUNMYEUINXNBKQ-AWEZNQCLSA-N 459.503 -0.439 0 10 JBAE O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1865966447 NYZDRXIYZRGYEM-UHFFFAOYSA-N 486.325 -0.113 0 10 JBAE CCN1CCN(C(=O)[C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CC1 1868593940 IDLWATVYLIMUHD-QGZVFWFLSA-N 451.593 -0.095 0 10 JBAE O=C(COc1cn(CCCO)c(CN2CCN(c3ncccn3)CC2)cc1=O)NCCCO 1870355839 ISCHCXWGULCFJI-UHFFFAOYSA-N 460.535 -0.780 0 10 JBAE CN(C)C1CCN(Cc2cc(=O)c(OCC(=O)NCCCO)cn2CCCN2CCOCC2)CC1 1870357106 ZAIOAKPTKJXEDA-UHFFFAOYSA-N 493.649 -0.026 0 10 JBAE COCCOC(=O)COc1cn(CCN2CCOCC2)c(CN2CCN(C)CC2)cc1=O 1870476207 HNQIWLINIRRNDM-UHFFFAOYSA-N 452.552 -0.504 0 10 JBAE COc1cc(N2C[C@@H](C(=O)N3CCN(CC(=O)NCCN(C)C)CC3)CC2=O)cc(OC)c1OC 1873015903 BZNFKBHPJFCBHV-KRWDZBQOSA-N 491.589 -0.113 0 10 JBAE Cn1[nH]c(CNC(=O)OC(C)(C)C)nc1=NC(=O)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2080689857 OTFZQTWQGCULRW-KGYLQXTDSA-N 456.500 -0.459 0 10 JBAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1C(=O)NC1(C(N)=O)CCN(Cc2ccccc2)CC1 2332886134 XCYXNJCCHIMIDY-KZNAEPCWSA-N 462.547 -0.036 0 10 JBAE CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1Oc1ccc2c(C)cc(=O)oc2c1 616584588 FEMWMNCEGXUBRL-WJNMYVKJSA-N 459.429 -0.749 0 10 JBAE CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CC[C@H]2COC(=O)N[C@@H]2C1 1300300304 GSVGENFQZWZSPO-CWRNSKLLSA-N 459.546 -0.275 0 10 JBAE COCC(=O)NC1CCN(c2nnc(Cc3cccnc3)n2CCS(=O)(=O)N(C)C)CC1 1300915680 DTSSTIHSLGXUAL-UHFFFAOYSA-N 465.580 -0.113 0 10 JBAE CC(=O)N1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2C[C@H](C)O[C@@]3(CCOC3)C2)CC1 1301763717 IARPEQFEZKIYEL-FIKGOQFSSA-N 499.638 -0.563 0 10 JBAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4cnn(C)c4)n3CCS(=O)(=O)N(C)C)C[C@H]2C)CC1 1301764398 JHHHZSRZDBINGU-VQIMIIECSA-N 493.638 -0.441 0 10 JBAE CC[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1)N1CCCC1 1305834909 GONWIXSQIGDXHX-IRXDYDNUSA-N 469.612 -0.236 0 10 JBAE CN1CC[C@@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC(CC(=O)N(C)C)CC2)C1 1314922722 HCRBTNODUWEHHL-UTKZUKDTSA-N 468.624 -0.059 0 10 JBAE 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CC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN2CCCO)CC1 1540990884 GWHLSGKDYFYIID-ROUUACIJSA-N 454.597 -0.305 0 10 JBAE CC(C)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCS(C)(=O)=O)[C@@H](C)C1=O 1541556352 DUILYJRFHOYGOW-KBPBESRZSA-N 464.614 -0.374 0 10 JBAE CCn1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)[C@@H](C)CS(C)(=O)=O)c1=O 1547622892 GMRRREOZJQHNIO-UONOGXRCSA-N 474.609 -0.013 0 10 JBAE CCC(O)(CC)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)C[C@@H]1C 1613670369 FRKBEMWCUUMZKR-GJZGRUSLSA-N 458.585 -0.171 0 10 JBAE CCN1CCN(CCC(=O)NC[C@@H]2OC[C@H](n3cc(C)c(O)nc3=O)[C@H]3OC(C)(C)O[C@@H]23)CC1 1615124687 XJZJTLUIGXPVNT-XEYPJELSSA-N 479.578 -0.139 0 10 JBAE CCNC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCC[C@@H]2OC)CC1 1615936234 GOFAWYQEBTXNRO-BBWFWOEESA-N 471.628 -0.039 0 10 JBAE CS(=O)(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1620162340 BCMUOBBDDPNKDQ-INIZCTEOSA-N 488.636 -0.047 0 10 JBAE Cc1nccn1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1 1693387473 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COCC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCS(=O)(=O)C2)C1 1749644310 FVJXMOVHGMUUPQ-BBWFWOEESA-N 491.636 -0.092 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cccc(O)c3)CC2)n1C[C@@]1(O)CCN(C)C1 1761497350 DRHGWKKNZPPVPV-HRAATJIYSA-N 479.607 -0.013 0 10 JBAE CN(CCS(C)(=O)=O)c1nnc(Cc2cn3ccccc3n2)n1CCNS(C)(=O)=O 1768974163 DVUDIRBZJKYKMX-UHFFFAOYSA-N 455.566 -0.453 0 10 JBAE COc1ccc(OC)c([C@H]2C(C(=O)NCCCNC=O)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865729067 XMZVMFKCIXTAET-HNNXBMFYSA-N 473.486 -0.952 0 10 JBAE CS(=O)(=O)Nc1ccc(C(=O)N[C@H](CO)C(=O)NCCS(=O)(=O)Nc2ccccc2)cc1 1867610837 CXHWVMXCMHEUCV-QGZVFWFLSA-N 484.556 -0.293 0 10 JBAE CC(=O)NCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc(Br)c2)[nH]1 1871554700 FSXBYBNIFHCQNM-UHFFFAOYSA-N 479.383 -0.116 0 10 JBAE Cc1c(S(=O)(=O)N2CC[C@@H](N(C)c3ncc(Br)cn3)C2)c(=O)n(C)c(=O)n1C 1892110637 XMPRFEKVFSJOOM-GFCCVEGCSA-N 473.353 -0.156 0 10 JBAE CC(C)(C)OC(=O)N[C@@H]1CC(C(=O)N2C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)=C[C@H]1O 2136283166 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CNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)C2CC2)CC1 1618670684 BREYNUBEGFIENR-OXJNMPFZSA-N 470.596 -0.266 0 10 JBAE CO[C@@H]1CCC[C@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)CC1 1619484988 HSXOWISJWYVEOI-SOUVJXGZSA-N 464.614 -0.215 0 10 JBAE CN(C)C1(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)CC1 1662128034 FQKCPTRIEPLFJR-UHFFFAOYSA-N 458.562 -0.252 0 10 JBAE CC(C)(C)S(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)CC1 1706185922 GCANKECGUSRLGB-CYBMUJFWSA-N 462.598 -0.476 0 10 JBAE CC(=O)N1CCN(CCn2c(N3CC[C@@H](C(N)=O)C3)nnc2[C@]2(OC(C)C)CCOC2)CC1 1741065931 GVQDJPZSIJEZPN-GCJKJVERSA-N 463.583 -0.206 0 10 JBAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4ccc[nH]4)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1760623937 XMECMGONTTUESA-QAPCUYQASA-N 464.596 -0.189 0 10 JBAE CC[C@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCCC1=O 1763210923 BDAWIQSYYFFJPC-DLBZAZTESA-N 497.622 -0.272 0 10 JBAE CN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(c2ccnn2C)CC1 1766875635 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COCCCn1c(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891672981 AAKVQGKXIGBCOH-INIZCTEOSA-N 475.546 -0.214 0 10 JBAE O=C(NCC(=O)N1CC[C@H](Oc2ncccn2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892251133 ROLMAXNALYHSKI-KRWDZBQOSA-N 475.527 -0.093 0 10 JBAE CN1CCN(CCNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1 21024089 NJHHDCAVSBWARH-UHFFFAOYSA-N 458.567 -0.236 0 10 JBAE O=C(O)CCC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1 25411023 DZORWEXBWKQHKH-BODMPHMZSA-N 456.419 -0.266 0 10 JBAE biogenic O=S1(=O)CC[C@H](NC(=S)OCCOCCOC(=S)N[C@@H]2CCS(=O)(=O)C2)C1 40168546 OEOZHIBSSWPJLR-TXEJJXNPSA-N 460.621 -0.841 0 10 JBAE COCC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CC2)CC1 1300890389 FAOTWPVJCJPICY-INIZCTEOSA-N 456.569 -0.294 0 10 JBAE CC(=O)N1CCN(CCn2c(CN3CCCC3=O)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)CC1 1301774608 FRFQTMJKNZABQN-GOSISDBHSA-N 481.623 -0.422 0 10 JBAE CC(=O)NC[C@H]1CN(c2nnc(Cc3ccccn3)n2CCN2CCCS2(=O)=O)CCO1 1359450694 BWKYPMRMRPTHHA-SFHVURJKSA-N 463.564 -0.359 0 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469.612 -0.332 0 10 JBAE COC(=O)[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN(C)C(C)C)C1 1767909628 ADROAROLJODFPJ-JKSUJKDBSA-N 458.585 -0.050 0 10 JBAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N(C)C 1768221364 DADQYWDJZSUNJX-PMPSAXMXSA-N 480.657 -0.180 0 10 JBAE COCCN1C[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)[C@H]2CCS(=O)(=O)C2)CC1=O 1769878884 CMUCXIFGDROTGI-ILXRZTDVSA-N 454.553 -0.653 0 10 JBAE CS(=O)(=O)NCCn1c(-c2cccnc2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1770360291 AMGFIKHOVMXDSJ-UHFFFAOYSA-N 464.552 -0.537 0 10 JBAE CC(C)Cn1cc(C(=O)Nc2nnc(CCC(=O)N3CCN(CCO)CC3)c(O)n2)ccc1=O 1860896757 ZPCCJSZMQXFSNL-UHFFFAOYSA-N 473.534 -0.284 0 10 JBAE NCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)C(=O)CCCOc1ccc2ccccc2c1 1866314761 NQHFGSFKRRLMCX-UHFFFAOYSA-N 458.471 -0.370 0 10 JBAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCC(=O)Nc3ccccc3)cc2C1=O 1867498585 UTWIQZYKQSPCNR-SJCJKPOMSA-N 482.449 -0.399 0 10 JBAE C[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCC(C(N)=O)CC1 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NC(=O)CCNC(=O)C1=C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H](O)C1 25195469 AGZIJVDFAKIMKI-KCQAQPDRSA-N 451.423 -0.604 0 10 JBAE biogenic O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 170562102 YHDGQURPMLRCPK-ONTAFBOESA-N 453.451 -0.366 0 10 JBAE CC(=O)NC[C@@H]1CN(c2nnc(-c3cccnc3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1 1286940337 ALIKMSPZMAWNPL-VQIMIIECSA-N 450.521 -0.769 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncc(F)cn3)CC2)n1CCNC(=O)C1CC1 1288861929 GEMUDNNBPWLKQT-ZDUSSCGKSA-N 481.558 -0.330 0 10 JBAE COCC(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)CC1 1300910128 CYWLRHGEVROVIR-QGZVFWFLSA-N 492.602 -0.033 0 10 JBAE CCC(CC)NC(=O)c1nnc(N2CCN(c3cnccn3)CC2)n1CCNS(C)(=O)=O 1305783391 CXNWNFDEJREYDV-UHFFFAOYSA-N 465.584 -0.138 0 10 JBAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CCNC(=O)C3)n2CC(=O)NCC(F)F)c1 1503405110 GFECSYLPWDKZKM-UHFFFAOYSA-N 471.490 -0.487 0 10 JBAE CC(=O)N1CCN(CCn2c(N3CCS(=O)(=O)CC3)nnc2[C@]2(OC(C)C)CCOC2)CC1 1508275865 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CC(C)(Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOCC1)N1CCOCC1 1741251018 FFGKWHFXUIOJKX-INIZCTEOSA-N 458.585 -0.442 0 10 JBAE C[C@@H]1OCC[C@]1(O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(S(C)(=O)=O)CC1 1743382078 FFOJPFONZLZRRH-YWZLYKJASA-N 499.615 -0.030 0 10 JBAE CCN(CCS(C)(=O)=O)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCO[C@H]1C 1766922356 FRYHVKIEOQOXGX-VBQJREDUSA-N 450.583 -0.409 0 10 JBAE CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N(C)C[C@H]1CCN(C(C)=O)C1 1768301848 BLGASUYGIWOURJ-MRXNPFEDSA-N 455.585 -0.356 0 10 JBAE CNC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1769316718 DRKQDUOLZBRUSW-CABCVRRESA-N 454.557 -0.565 0 10 JBAE CS(=O)(=O)NCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCN1CCOCC1 1860929520 ILHJQLMXYJSGDF-IBGZPJMESA-N 470.592 -0.413 0 10 JBAE COc1cc(OC)c([C@H]2C(C(=O)N3CCOCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865726200 UJMLFRXDHAUYPX-INIZCTEOSA-N 488.497 -0.337 0 10 JBAE CCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(C(=O)O)cc2)CC1 1865731712 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CN1CC(=O)N=C1NC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N(C)C)cc21 65304909 UDAAZQPLBBKQBM-OAHLLOKOSA-N 462.532 -0.413 0 10 JBAE O=C1CC[C@H](C(=O)N2CCN(c3ccc(N4CCN(C[C@H]5CCCO5)CC4)nn3)CC2)CN1 585475754 ZKMGYIHRICVIEB-RBUKOAKNSA-N 457.579 -0.048 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)NC[C@H]3C2)n1C[C@H](c1ccco1)N(C)C 1288868277 DANZEGCMYRJYRJ-SOUVJXGZSA-N 466.568 -0.002 0 10 JBAE CCNC(=O)CN1CCN(c2nnc(CNC(=O)c3cccs3)n2CCS(C)(=O)=O)CC1 1296296825 ARRQIXKUDDIWON-UHFFFAOYSA-N 483.620 -0.428 0 10 JBAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCOCC3)n2CCS(=O)(=O)CC2CC2)C1 1302483260 GCQJQVKTTOTTQQ-HNNXBMFYSA-N 463.582 -0.728 0 10 JBAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1306250708 DCUNDLLTWIPWQO-CABCVRRESA-N 471.584 -0.806 0 10 JBAE CCN1C[C@H](C)N(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNS(=O)(=O)CC)C[C@@H]1C 1515800870 GVPSITTVIBZBFS-SOUVJXGZSA-N 465.646 -0.254 0 10 JBAE CCO[C@]1(c2nnc(N3CCO[C@H](C(=O)NC)C3)n2C[C@H]2CC(=O)N(CCOC)C2)CCOC1 1516220956 GDOYTQYFEVGTDH-PNLZDCPESA-N 480.566 -0.624 0 10 JBAE COCC(=O)NC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCC2)CC1 1518665434 FRKMZIWEHITQCX-GOSISDBHSA-N 499.638 -0.562 0 10 JBAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1CC1CCN(CCN(C)C)CC1 1541677617 FMZRAZNWZOMCSZ-UHFFFAOYSA-N 484.671 -0.229 0 10 JBAE COCCn1cc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC(C(N)=O)CC2)cn1 1555569712 DLYAPUITJDGJIT-MRXNPFEDSA-N 451.553 -0.227 0 10 JBAE CC(=O)N1CCC[C@@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)CC2)C1 1596062822 CJQNXRFIDHZAJO-SJORKVTESA-N 483.595 -0.804 0 10 JBAE CC(=O)NC[C@H]1CN(c2nnc(-c3cccn3C)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1 1596641609 HGYNBIMIWJHMRL-HNAYVOBHSA-N 452.537 -0.826 0 10 JBAE COc1cc(SC)ccc1C(=O)N[C@@H]1C[C@](O)(C(=O)N[C@@H]2CCCNC2=O)C[C@@H](O)[C@H]1O 1616175764 WQEJICBIHYLXCQ-DOGZNHFLSA-N 467.544 -0.843 0 10 JBAE COCCN1C[C@H](Cn2c(CN3CCCC3=O)nnc2N(C)CC(=O)N2CCOCC2)CC1=O 1619930275 FRBXRNCVZMONNR-QGZVFWFLSA-N 477.566 -0.810 0 10 JBAE O=C(Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(F)(F)F)CC1)N1CCOCC1 1698514028 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COc1cccc([C@@H](O)CNC(=O)CNC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)c1 1867645516 AREDVQHFAUZNBS-KRWDZBQOSA-N 455.423 -0.045 0 10 JBAE O=C(COc1cn(CCOCCO)c(CN2CCN(CCO)CC2)cc1=O)NC1CCCCC1 1870493803 FHABMTAKVSKBFU-UHFFFAOYSA-N 480.606 -0.205 0 10 JBAE Cc1nnc(NC(=O)COc2cn(CCCCCO)c(CN(CCO)CCO)cc2=O)s1 1870571294 CCSQRGJJNGTNEV-UHFFFAOYSA-N 469.564 -0.025 0 10 JBAE COc1ccc(CCNC(=O)COc2cn(CCN(C)C)c(CN(CCO)CCO)cc2=O)cc1 1870644312 YTKGTPGXFIPGSR-UHFFFAOYSA-N 490.601 -0.057 0 10 JBAE CCOC(=O)N1CCN(c2nc(=NCCN(C)C)[nH]c(=Nc3ccc4c(c3)C(=O)N(C)C4=O)[nH]2)CC1 1871632061 BYWYFMINSOLNJO-UHFFFAOYSA-N 497.560 -0.063 0 10 JBAE CC[C@H](C)OC(=O)c1cccc(N=c2nc(N(CCO)CCO)[nH]c(N(CCO)CCO)n2)c1 1871736058 DUGNINWTAJRBEQ-INIZCTEOSA-N 478.550 -0.426 0 10 JBAE CCN=c1[nH]c(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=NCc2ccc(S(N)(=O)=O)cc2)[nH]1 1871740011 CUCXRJOUFONRDB-UHFFFAOYSA-N 492.587 -0.912 0 10 JBAE COC(=O)[C@@H](CS(=O)(=O)N1C[C@H]2CCS(=O)(=O)[C@H]2C1)NC(=O)OCc1ccccc1 2286025758 FGSTWWLEEMIEIB-OAGGEKHMSA-N 460.530 -0.097 0 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COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 239433633 YFVGIJBUXMQFOF-RNKKGXIMSA-N 592.550 -0.795 0 10 JBAE in-vitro COC(=O)[C@@H]1O[C@@H](Oc2ccc(CCN)cc2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575232714 UFOGCSNQNPHYHI-HMPZBHLVSA-N 469.443 -0.035 0 10 JBAE CN1CC[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O 1128256917 CJVFVWBHWHSYRF-QGZVFWFLSA-N 452.533 -0.495 0 10 JBAE CC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCC(O)CC2)CC1 1286914206 BNCFRFFQNADRHT-HNNXBMFYSA-N 471.628 -0.160 0 10 JBAE COC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)CN2CCOCC2)CC1 1299429803 GGMBWCSEXONUEE-CVEARBPZSA-N 473.600 -0.255 0 10 JBAE CC(=O)N1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N(C)C[C@@H]2CCN(C(C)=O)C2)CC1 1301766377 GZYBTUKSESBPDL-RBUKOAKNSA-N 460.583 -0.302 0 10 JBAE COCCn1cc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCN(CC(=O)N(C)C)CC2)cn1 1301851554 CNTOIACCIXUQAS-QGZVFWFLSA-N 459.555 -0.669 0 10 JBAE CCN(CC)CC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2n[nH]c(C)n2)CC1 1313702215 BVANABPPKKGQFV-KRWDZBQOSA-N 493.638 -0.160 0 10 JBAE CC(=O)N1CCN([C@@H]2CN(c3nnc(Cc4cccnc4)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1359398778 FGZLQGXDPHEWKT-YLJYHZDGSA-N 490.634 -0.198 0 10 JBAE Cc1nc(S(=O)(=O)N2CCN(C(=O)N[C@@H]3CCN(CC(F)(F)F)C3=O)CC2)cn1C 1468715045 HSALIVHZIMQUBN-GFCCVEGCSA-N 452.459 -0.092 0 10 JBAE CCO[C@@]1(c2nnc(N3CCC(N(C)S(C)(=O)=O)CC3)n2CCC(=O)NC)CCOC1 1502680987 AJELBZCGXIKDPL-IBGZPJMESA-N 458.585 -0.074 0 10 JBAE CN(C)S(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1503406039 BQBNTOSENIAAAI-OAHLLOKOSA-N 473.625 -0.059 0 10 JBAE COc1ccccc1Cc1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1CCNS(C)(=O)=O 1518478058 BPUFZPHFKYFSDT-HNNXBMFYSA-N 486.620 -0.103 0 10 JBAE CCN1CCN([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)C2)CC1 1547699026 BOABECVHCALFRB-CVEARBPZSA-N 456.617 -0.807 0 10 JBAE CCS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1548313706 HCOVZMXBFVVDRF-AWEZNQCLSA-N 462.536 -0.084 0 10 JBAE CCS(=O)(=O)NCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C)C(=O)C1 1552378265 BISKFPLEZWNZKD-UHFFFAOYSA-N 470.577 -0.434 0 10 JBAE COC(=O)[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCC(=O)NC2CC2)C1 1554535516 FHFVJQOIOHONSN-GDBMZVCRSA-N 484.579 -0.331 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](N3CCCC3=O)C2)n1C[C@]1(O)CCO[C@@H]1C 1611686214 BZJZADTXEASDHR-QCUYGVNKSA-N 456.569 -0.371 0 10 JBAE Cc1cc(CN2CCN(c3nnc([C@H]4CCS(=O)(=O)C4)n3CC(=O)N(C)C)CC2)on1 1612649632 HDUBCYAWUHMBMO-HNNXBMFYSA-N 451.553 -0.113 0 10 JBAE NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](NC(=O)Nc2cccc(F)c2)C1 1616175799 XCOWDSMQQLMQLH-LIRWSHPHSA-N 474.489 -0.225 0 10 JBAE CCS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCC(=O)N(C)C)CC1 1617362208 HPWGTUANWYUINZ-OAHLLOKOSA-N 490.652 -0.043 0 10 JBAE CC(=O)N1CCN(CCOc2ccc(CCNC(=O)NC[C@@H](C)S(N)(=O)=O)cc2)CC1 1630969823 JBLYNYQTLZFGSX-MRXNPFEDSA-N 455.581 -0.252 0 10 JBAE CN1CC2(CCN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c3ccc4c(c3)OCCO4)C2)C1 1634388326 GLFLERRMOBZZGH-HNNXBMFYSA-N 452.533 -0.466 0 10 JBAE CC(C)(C)OC(=O)N1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)[C@H](CO)C1 1640796571 ARRCYIDXJVWGHW-KGLIPLIRSA-N 458.537 -0.408 0 10 JBAE O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC(CO)(CO)C1 1648024335 DLRJYTNTKRNTRC-UHFFFAOYSA-N 457.524 -0.312 0 10 JBAE COCC(=O)N1CCN(c2nnc(COc3ccc(F)cc3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1697712180 DRDXXHHBCQTNBT-OAQYLSRUSA-N 497.549 -0.159 0 10 JBAE CC(C)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1706509549 CLWHMUBKXRGITJ-INIZCTEOSA-N 454.597 -0.053 0 10 JBAE Cc1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1CCS(=O)(=O)N1CCSCC1 1707911115 AJFGIWVYWOFVFM-UHFFFAOYSA-N 457.626 -0.634 0 10 JBAE CCN(CCCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)NC)CC1)S(C)(=O)=O 1710141166 DCJVZQZOGHTNFQ-UHFFFAOYSA-N 453.573 -0.188 0 10 JBAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc(C(=O)N2CCCC2)n1CCN1CCN(C(C)=O)CC1 1729184399 HWYSWZHSKZZZSA-KRWDZBQOSA-N 483.639 -0.062 0 10 JBAE CNS(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1729740397 HFURICIYJLGBKB-HNNXBMFYSA-N 452.541 -0.344 0 10 JBAE COC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCOCC2)CC1)OC 1730458595 BPXPVEMLDKLTMF-WBVHZDCISA-N 460.601 -0.149 0 10 JBAE CCCNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](NC(C)=O)C1 1745784304 IAJKMXSNCFDBKD-IRXDYDNUSA-N 485.611 -0.368 0 10 JBAE CO[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1)c1ccccc1 1748438786 CDLNLHFXQBFYQK-IRXDYDNUSA-N 464.548 -0.065 0 10 JBAE C[C@H]1COCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCOCC1 1763221942 GAQFZLXSWRDVQX-JKSUJKDBSA-N 472.568 -0.915 0 10 JBAE CS(=O)(=O)[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CC2)C1 1771346725 BZTDSQWTPSAVTG-KBPBESRZSA-N 480.634 -0.229 0 10 JBAE O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCCO 1857788307 IIFSCYFMGWFCPT-ZHALLVOQSA-N 463.597 -0.113 0 10 JBAE CCS(=O)(=O)c1ccc(Cl)cc1CC(=O)N[C@@H](CC(N)=O)C(=O)NCCN1CCOCC1 1861003165 AMZOPTDGWUXRAD-INIZCTEOSA-N 488.994 -0.515 0 10 JBAE NC(=O)CC[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2F)c1)C(=O)NCCCNC=O 1861262425 RWMSPABAHVIWDR-SFHVURJKSA-N 459.478 -0.348 0 10 JBAE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)c1c(Cl)cc(Cl)cc1Cl 1866331024 VLTJLHYRJGMMIV-UHFFFAOYSA-N 453.666 -0.109 0 10 JBAE Cc1cc(CCNC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)no1 1867498661 VGFGMVQDUHVWCY-MEDUHNTESA-N 458.427 -0.498 0 10 JBAE CS(=O)(=O)Nc1ccc(C(=O)N[C@@H](CO)C(=O)NCCC[C@@H]2CCS(=O)(=O)C2)cc1 1867614662 ZFAATWFAUOCKJZ-CJNGLKHVSA-N 461.562 -0.520 0 10 JBAE O=C1C[C@@H](C(=O)N2CCN(c3ccc4nncn4n3)CC2)CN1CCN1C(=O)CSC1=O 1872993647 SZIMUPDYNXRKMF-CYBMUJFWSA-N 458.504 -0.683 0 10 JBAE COCCCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(N3CCN(CCO)CC3)ncnc21 1873555968 GPMGQPZLDBCSMV-UHFFFAOYSA-N 473.578 -0.114 0 10 JBAE CO[C@H]1CS(=O)(=O)C[C@@H]1N(C)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2286045500 QSMMXCLVTDUMSK-ILXRZTDVSA-N 464.518 -0.560 0 10 JBAE COC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1 77303240 PSLDDVLWELZUJX-UKNAQKAOSA-N 474.415 -0.268 0 10 JBAE in-vitro CN(CC(=O)N1CCN(c2ccc(N3CCN(C[C@@H]4CCCO4)CC3)nn2)CC1)S(C)(=O)=O 585473903 IMQXQHCYSBGKNP-SFHVURJKSA-N 481.623 -0.682 0 10 JBAE CCS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(CCOC)C3=O)[C@H](C)C1 1128756190 HGAVDLOKXGXWQF-CYBMUJFWSA-N 459.546 -0.027 0 10 JBAE CO[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 1212459275 CVOLDJOXHKOFKB-HZPDHXFCSA-N 452.576 -0.049 0 10 JBAE CC(=O)NC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCCCS2(=O)=O)CCO1 1286936392 CLQZVSBWXILODW-IRXDYDNUSA-N 468.580 -0.177 0 10 JBAE CC(=O)NC[C@@H]1CN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CCCS(=O)(=O)C2)CCO1 1286936486 DLCTXRXXMBFJFZ-HZPDHXFCSA-N 456.569 -0.418 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1CCN1CCCC1 1288855464 FYSALHFJTOVTNX-DLBZAZTESA-N 469.612 -0.188 0 10 JBAE CCC(CC)NC(=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1CCC(=O)N1CCOCC1 1291987481 APMNYNQRRWFEET-UHFFFAOYSA-N 479.582 -0.260 0 10 JBAE CCN(C)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(NC(=O)COC)CC1 1295072707 HBVORARDPHKFGO-AWEZNQCLSA-N 456.569 -0.610 0 10 JBAE CN(C)C(=O)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccs2)CC1 1298014889 FUHJCPOIMHFSBC-KRWDZBQOSA-N 497.647 -0.069 0 10 JBAE CS(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c(Cl)c1 1442989627 GLLQECVUGXYHDJ-CABCVRRESA-N 451.954 -0.061 0 10 JBAE C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCN1CC(F)(F)F 1494320446 ATMLMKOGBUCKEG-IGCXYCKISA-N 480.513 -0.148 0 10 JBAE CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(N2CCCC2=O)CC1 1503813871 FSYDACHOPFFLGM-MRXNPFEDSA-N 483.595 -0.662 0 10 JBAE COCC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CCN2CCOC(C)(C)C2)CC1 1504526995 IATUDYAWGGTFTF-UHFFFAOYSA-N 451.572 -0.178 0 10 JBAE CN(C)C(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1516987632 AGELSAUYYNBXFP-INIZCTEOSA-N 466.568 -0.602 0 10 JBAE C[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)CCN1S(C)(=O)=O 1520794365 AWHDBNPTVDOELA-XHSDSOJGSA-N 492.624 -0.740 0 10 JBAE CC(=O)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2C[C@@H]3CCC(=O)N[C@H]3C2)C1 1540956826 WDSQYQTYNHRFSC-HJWJTTGWSA-N 467.596 -0.138 0 10 JBAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCCC2)CC1 1547767087 CRWZZSSUHQJYRM-GOSISDBHSA-N 467.640 -0.076 0 10 JBAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1C[C@@H](C)N1CCOCC1 1611702493 BWKXEUHFEBJWER-HZPDHXFCSA-N 493.656 -0.919 0 10 JBAE CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCNC(=O)C2)NC(=O)c2ccccc2OCCN(C)C1=O 1615135893 RUAKNWPITMNUKF-ROUUACIJSA-N 487.557 -0.485 0 10 JBAE CCNC(=O)CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H]2COCCO2)CC1 1615933368 ACHSDIIPMKSBDI-INIZCTEOSA-N 458.523 -0.401 0 10 JBAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4ccccn4)n3CCNS(C)(=O)=O)C[C@@H]2C)CC1 1690863119 BGVFQFAJSMRIHM-LPHOPBHVSA-N 476.607 -0.122 0 10 JBAE CCO[C@]1(c2nnc(N3CCN(S(C)(=O)=O)[C@@H](C)C3)n2C[C@H]2CCS(=O)(=O)C2)CCOC1 1696081044 ANMIKXMGESGJEK-FRQCXROJSA-N 491.636 -0.165 0 10 JBAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@]3(OCC)CCOC3)n2C[C@H]2CCS(=O)(=O)C2)C1 1710342301 GFLVLPVLEPIZAW-GPMSIDNRSA-N 491.636 -0.117 0 10 JBAE CCS(=O)(=O)N(C)CCCn1c(C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1710883533 DNXKMYZKFOVCGD-UHFFFAOYSA-N 457.601 -0.761 0 10 JBAE CC[C@@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)CC1)N1CCCC1 1744115944 CSUWQUSCCYQYHT-HOTGVXAUSA-N 477.657 -0.156 0 10 JBAE CCN(CC)C(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@]2(OC)CCOC2)CC1 1766571171 DZRIZZSHJHPPPD-AVRDEDQJSA-N 498.650 -0.024 0 10 JBAE COC1(C)CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1769735496 GTHDNTAPWOUSBM-OLZOCXBDSA-N 450.587 -0.605 0 10 JBAE CO[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCOCC2(C)C)C[C@H]1OC 1770293155 AWZLGQAJMUJWOV-HRCADAONSA-N 460.601 -0.151 0 10 JBAE CCCn1cc(C(=O)Nc2nnc(CCC(=O)NCCN3CCOCC3)c(O)n2)ccc1=O 1860887600 BHBPUMVHMYEPCI-UHFFFAOYSA-N 459.507 -0.218 0 10 JBAE COCCN(CCOC)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(O)c1 1865730475 CJRMEPYETJEXSC-OAHLLOKOSA-N 460.487 -0.394 0 10 JBAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1F)C(C(=O)N1CCC(C(N)=O)CC1)=C(N)O2 1865731517 SDYFYXVYJDOXDK-CQSZACIVSA-N 457.462 -0.358 0 10 JBAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCCCC(=O)NC3CC3)cc2C1=O 1867498609 VBTODGPOVQHHHW-MEDUHNTESA-N 474.470 -0.979 0 10 JBAE CC(C)COC(=O)COc1cn(CCN2CCOCC2)c(CN(CCO)CCO)cc1=O 1870424053 YXMFWFUWPKXSNX-UHFFFAOYSA-N 455.552 -0.455 0 10 JBAE Cn1c(=O)c2cc(S(=O)(=O)N3CCN(c4ccc5nncn5n4)CC3)ccc2n(C)c1=O 1890587220 MZBWRMMPUWUHSI-UHFFFAOYSA-N 456.488 -0.814 0 10 JBAE CC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O 2049382249 PQDHEOQDWGUXCC-UHFFFAOYSA-N 459.496 -0.076 0 10 JBAE CC(C)(C)OC(=O)N[C@H]1COCC[C@@]1(NCC(CO)(CO)NC(=O)OC(C)(C)C)C(=O)O 2326141380 DXDDQPPPCWXBKN-RBZFPXEDSA-N 463.528 -0.039 0 10 JBAE COCC(=O)N1CCN(S(C)(=O)=O)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC 4277785 CNLOWAANMJOATN-IRXDYDNUSA-N 471.532 -0.986 0 10 JBAE biogenic COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 239433635 YFVGIJBUXMQFOF-ZKHBLJIDSA-N 592.550 -0.795 0 10 JBAE in-vitro C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)NCC3CCS(=O)(=O)CC3)CC2)C[C@@H](C)O1 1225463597 AQWKEODWYVTUER-GASCZTMLSA-N 452.599 -0.508 0 10 JBAE C[C@H](O)CN1CCN(C(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)[C@H](C)C1 1251731327 DHLFZACEOYGNNE-CABCVRRESA-N 454.549 -0.073 0 10 JBAE Cc1n[nH]cc1CCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1 1289160497 ACOKXMMADGGSAK-HNNXBMFYSA-N 468.584 -0.152 0 10 JBAE C[C@@](O)(Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(S(C)(=O)=O)CC1)C1CC1 1303883611 FTXIBXPCDYMDLR-KBXCAEBGSA-N 461.610 -0.187 0 10 JBAE CNC(=O)[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1314993092 FKOLOXOLLLRJFN-JKSUJKDBSA-N 467.596 -0.213 0 10 JBAE CCS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1503284220 GCKGBGPWFMRPSR-IRXDYDNUSA-N 469.612 -0.536 0 10 JBAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)CN2CCCC2)CCO1 1503777674 ICJLJWKLTLUTEP-KURKYZTESA-N 499.638 -0.706 0 10 JBAE CNC(=O)CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N2CCOCC2)CC1 1503804825 GHACAAZERTTZOP-INIZCTEOSA-N 485.611 -0.952 0 10 JBAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)N4CCCC4)n3CC(=O)N(C)C)C[C@@H]2C)CC1 1508232210 LPYHMUFZBPHICD-PKOBYXMFSA-N 474.610 -0.019 0 10 JBAE C[C@@H]1SCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N2CCOCC2)[C@H]1C 1512590200 GKTQTOXZEIGVFJ-HRCADAONSA-N 488.636 -0.200 0 10 JBAE CCNC(=O)CN1CCN(c2nnc(Cc3ccncc3)n2CC2(C(N)=O)CCOCC2)CC1 1547768102 FDFLGRFCHQBBIV-UHFFFAOYSA-N 470.578 -0.196 0 10 JBAE CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCC(S(=O)(=O)N2CCCC2)CC1 1556364137 HTKSSCDBGCUAMD-UHFFFAOYSA-N 452.599 -0.763 0 10 JBAE C[C@@H]1CN(C(=O)Cn2cc(NC(=O)N3CCN(S(=O)(=O)N(C)C)CC3)cn2)C[C@@H](C)O1 1562452293 FLRHBVIEBZUNMH-HUUCEWRRSA-N 457.557 -0.525 0 10 JBAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H](C)NS(C)(=O)=O)n3Cc3cnn(C)c3)C[C@H]2C)CC1 1596268288 VJEMOUYRYIBVRC-JTDSTZFVSA-N 493.638 -0.341 0 10 JBAE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3cccnc3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 1616172672 WLFIGUYIARBIRT-VNTMZGSJSA-N 454.483 -0.547 0 10 JBAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCS(=O)(=O)[C@H](C)C3)CC2)cc1 1655329518 IVCWWXKJLFQWFC-OAHLLOKOSA-N 457.574 -0.159 0 10 JBAE CNS(=O)(=O)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCNC(=O)CC1 1697030446 GQVHIDDFAIORPJ-UHFFFAOYSA-N 463.568 -0.672 0 10 JBAE CS(=O)(=O)[C@@H]1CCCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1698294364 HEVHIPROLRWIME-ARFHVFGLSA-N 488.636 -0.086 0 10 JBAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CC1 1729198847 CTNRMHZOMKMVIJ-MMEWPQADSA-N 497.665 -0.607 0 10 JBAE CS(=O)(=O)NCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC2(CCCC2)C1 1731018665 BDUMRVKQWBHBHI-HNNXBMFYSA-N 492.624 -0.690 0 10 JBAE Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)N3CCCC3)CC2)n(C)n1 1742661165 DKRAMQUKIKDENF-KRWDZBQOSA-N 493.638 -0.277 0 10 JBAE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC=CO1 1752273562 AABWCIOVOOOKLQ-OAGGEKHMSA-N 454.553 -0.029 0 10 JBAE CCCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](CNC(C)=O)C1 1764574619 BCVLGXBWLPVUIH-DLBZAZTESA-N 485.611 -0.510 0 10 JBAE COc1cc([C@H]2C(C(=O)N3CCN(C(C)=O)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1O 1865725250 HLGBZSVVSRZTFY-INIZCTEOSA-N 485.497 -0.817 0 10 JBAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)cc1O)C(C(=O)NCCCN1CCCC1=O)=C(N)O2 1865730501 QXLIZPFFAXMBAN-MRXNPFEDSA-N 485.497 -0.682 0 10 JBAE CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O 1867648419 GFCCAWDQDHAYHN-SGTLLEGYSA-N 496.476 -0.335 0 10 JBAE CCN(CC)CCNC(=O)COc1cn(CCN2CCOCC2)c(CN2CCC(O)CC2)cc1=O 1870535354 QIAYSRYFSUOXNB-UHFFFAOYSA-N 493.649 -0.026 0 10 JBAE C[C@H]1CN(c2nc(=NCCOCCO)[nH]c(=Nc3ccc4c(c3)C(=O)N(C)C4=O)[nH]2)C[C@@H](C)O1 1871633203 NIIAOGGUQZHCOF-OKILXGFUSA-N 471.518 -0.281 0 10 JBAE CC(=O)N1CCN(c2nc(=NCCOCCO)nc(Nc3ccc(N4CCN(C)CC4)cc3)[nH]2)CC1 1871656424 CPFHNFKQZIOOMS-UHFFFAOYSA-N 499.620 -0.122 0 10 JBAE CN([C@H]1CCN(S(C)(=O)=O)C1)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2286027013 QHHAHGFYEUBQME-LSDHHAIUSA-N 463.534 -0.339 0 10 JBAE CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)NCC(N)=O 8740221 QHLKTHFFIPVGER-OTWHNJEPSA-N 492.621 -0.900 0 10 JBAE biogenic O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257578113 VWBWQPAZMNABMR-FEIGSWCOSA-N 450.396 -0.695 0 10 JBAE O=C(CS(=O)(=O)C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1)NC1CC1 585329048 CUVOMMNJKQOZPY-UHFFFAOYSA-N 455.558 -0.011 0 10 JBAE CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C(=O)NC 1129924511 FBWBYZJWXJJAAS-QGZVFWFLSA-N 454.549 -0.202 0 10 JBAE CC(C)C(=O)Nc1cc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)ccn1 1136948561 DPLANFXSKNDSKU-INIZCTEOSA-N 451.549 -0.263 0 10 JBAE CC(C)N1CCCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1287983926 BJEAHMQLSHQKNC-HXUWFJFHSA-N 454.597 -0.016 0 10 JBAE C[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(C)CCCO2)CCN1S(C)(=O)=O 1288868062 CNPNVZFJXTXNFQ-VBQJREDUSA-N 464.614 -0.073 0 10 JBAE COC[C@@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1)OC 1315802125 CVIFEZPNPROSEU-RRFJBIMHSA-N 465.598 -0.688 0 10 JBAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)N4CCCC4)n3CCCS(C)(=O)=O)C[C@@H]2C)CC1 1359398453 YPSKMASKRIOODA-HKUYNNGSSA-N 495.650 -0.062 0 10 JBAE O=S1(=O)C[C@@H](N2CCOCC2)[C@@H](NS(=O)(=O)c2ccc(OCC(F)(F)F)nc2)C1 1462968949 HJCRCSWXLMHMMU-QWHCGFSZSA-N 459.468 -0.201 0 10 JBAE Cc1cc(C)n(C[C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CC(=O)N3CCOCC3)CCO2)n1 1511746587 GIICZSFKXQROPO-SFHVURJKSA-N 474.566 -0.006 0 10 JBAE CN(C)S(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](N2CCCC2=O)C1 1517028403 BZWCXEOKYZQHEE-MRXNPFEDSA-N 467.596 -0.117 0 10 JBAE CN(c1nnc([C@@H]2CCC(=O)N2)n1CCCS(C)(=O)=O)C1CCN(S(C)(=O)=O)CC1 1517048412 DLNRJUHMQAPTCC-AWEZNQCLSA-N 462.598 -0.476 0 10 JBAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](N3CCCC3=O)C2)n1CCCN1CCOCC1 1541928550 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459.569 -0.231 0 10 JBAE CN(C)C(=O)CN1[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2OCCS1(=O)=O 1615635323 FXLJVEVIDUIIOL-LSDHHAIUSA-N 451.954 -0.168 0 10 JBAE CCn1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C(=O)N3CCOCC3)CC2)cn1 1615703863 HSILHPAYBRBISC-MRXNPFEDSA-N 495.610 -0.273 0 10 JBAE CS(=O)(=O)N1CCN(c2nnc(-c3ccccc3F)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1620169631 ACXFWYDVUSZTCZ-SFHVURJKSA-N 473.552 -0.285 0 10 JBAE CS(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 1656575217 ASNZHZNODCAHLK-UHFFFAOYSA-N 453.542 -0.074 0 10 JBAE CNC(=O)c1cccc(CCNC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1 1677950859 AROORWGCQQCXQM-UHFFFAOYSA-N 452.581 -0.592 0 10 JBAE CCN(CC)C(=O)CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)CC1 1695587470 AXLHFHZALVGOOS-GOSISDBHSA-N 499.638 -0.072 0 10 JBAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)NCC(F)(F)F)C1 1706033645 CRXKVEXDESBXKE-YPMHNXCESA-N 483.517 -0.081 0 10 JBAE CC(C)NC(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1706650143 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CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCOC4)n3CCNS(C)(=O)=O)C[C@@H]2C)CC1 1301765960 NRCJEWNLAUJEMJ-RYQLBKOJSA-N 469.612 -0.680 0 10 JBAE Cc1nccn1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1304709975 BFULZCKOLHXESH-DOTOQJQBSA-N 480.595 -0.079 0 10 JBAE COCCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)N(C)C)C[C@H]1C 1316118023 GBHFSUQLNWYPQD-MRXNPFEDSA-N 457.601 -0.438 0 10 JBAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)N(C)C)CC(C)(C)O1 1512385791 DUTXYQZVRAEWCT-CHWSQXEVSA-N 452.603 -0.217 0 10 JBAE CCCN(C)C[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)NC)C1 1514626910 GVHUZBKPQAOWIX-JKSUJKDBSA-N 462.642 -0.103 0 10 JBAE CN(C)C(=O)COc1cccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCNC(=O)C2)c1 1516979699 ICDIYALYMRBTLL-MRXNPFEDSA-N 476.559 -0.368 0 10 JBAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@]3(O)CCO[C@@H]3C)C[C@@H]2C)CC1 1541001291 LIOHWWFUPVFWJD-UVELEOGVSA-N 477.610 -0.055 0 10 JBAE CNC(=O)[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[S@](=O)C(C)(C)C)CCO1 1554440508 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CCNC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCCC2)CC1 1615962489 DJGISYAIVDFORU-GOSISDBHSA-N 498.654 -0.052 0 10 JBAE COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1619919031 HITHXRMTVYXTFM-OAHLLOKOSA-N 480.613 -0.882 0 10 JBAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(CCO)C[C@@H]3C)CC2)cc1 1643406774 HDLHFJIYWNCNQC-KRWDZBQOSA-N 452.577 -0.280 0 10 JBAE CCS(=O)(=O)NCCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 1666025327 BYURVSPXIPMGBN-UHFFFAOYSA-N 453.608 -0.121 0 10 JBAE CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)NCC)CC1 1695220409 BCMFOWMTFDTSDL-INIZCTEOSA-N 457.601 -0.331 0 10 JBAE CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCSCC1)[C@H]1CCS(=O)(=O)C1 1695527276 BBVMIOUZPRDRDK-CABCVRRESA-N 480.682 -0.050 0 10 JBAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN2CCCO[C@H](C)C2)CC1 1710330995 CMOYFZDRAFQAOM-MOPGFXCFSA-N 476.626 -0.012 0 10 JBAE CCNC(=O)N1CCN(c2nnc(C(=O)NC(CC)CC)n2CCS(=O)(=O)N(C)C)CC1 1710333598 AJUDXEMDCZKZOZ-UHFFFAOYSA-N 472.616 -0.061 0 10 JBAE 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453.517 -0.415 0 10 JBAE Cc1ccc([C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCNC(=O)C2)N2CCOCC2)o1 1611988530 DIVKOPRFSOTFKX-CVEARBPZSA-N 481.579 -0.201 0 10 JBAE CCn1ccc(C(=O)N2CC[C@@H]3N(CCOC)S(=O)(=O)CC[C@]3(C(=O)N3CCOCC3)C2)n1 1614596729 GBDGMLWYSSXDGS-RXVVDRJESA-N 483.591 -0.355 0 10 JBAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CC3(O)CCOCC3)C[C@@H]2C)CC1 1690863737 IVNZIHZVYFTYQC-PKOBYXMFSA-N 477.610 -0.053 0 10 JBAE CCOCc1nnc(N2CCN(CC(=O)NC(C)C)CC2)n1CCN1CCN(C(C)=O)CC1 1710736881 ATPORSZROWKRDO-UHFFFAOYSA-N 464.615 -0.375 0 10 JBAE COCCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@]2(O)CCO[C@@H]2C)CC1=O 1712473838 GACQTHYITMHVRU-QVKFZJNVSA-N 459.507 -0.240 0 10 JBAE CNC(=O)[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CC(=O)N(CCOC)C2)C1 1748183173 HJTPNWKFJXVESM-SJORKVTESA-N 461.567 -0.142 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@]1(O)CCC[C@@H]1C 1751225465 HLFVTSHHLYWKSC-TWOQFEAHSA-N 471.628 -0.350 0 10 JBAE CCNC(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)CC1 1765658216 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C[C@H]1C(=O)N(C)CCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCN1CCC(O)CC1 1723952068 IDWWDZJCQOTJLK-CABCVRRESA-N 457.601 -0.598 0 10 JBAE CNC(=O)N1CCN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)N2CCSCC2)CC1 1748284360 DBZUWDBEOSXUIT-UHFFFAOYSA-N 481.608 -0.425 0 10 JBAE CS(=O)(=O)[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccccn2)C1 1750199989 GKWKPXCLBHWXEV-DLBZAZTESA-N 484.604 -0.128 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCOCC3)CC2)n1CC(=O)NCC(F)F 1751225241 GFIBPPXZHBCPKX-ZDUSSCGKSA-N 479.554 -0.429 0 10 JBAE C[C@@H]1COCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCOCC1 1763221937 GAQFZLXSWRDVQX-CVEARBPZSA-N 472.568 -0.915 0 10 JBAE CCN1CCN(CCCn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CCS(C)(=O)=O)CC1 1767158302 FVPPBOZFSMTAFK-KRWDZBQOSA-N 476.669 -0.311 0 10 JBAE CN(C)C(=O)CCn1c(Cc2ccc(F)cc2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1768450678 HMYSMOGAGDJZSL-UHFFFAOYSA-N 499.551 -0.047 0 10 JBAE CNC(=O)[C@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCN(C(C)=O)CC1 1769141097 GNQRMDTXOUAMRC-QAPCUYQASA-N 499.638 -0.312 0 10 JBAE CNS(=O)(=O)CCn1c(Cc2ccncc2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1769375797 BUSMVXOVYSUSAJ-SFHVURJKSA-N 476.607 -0.444 0 10 JBAE CS(=O)(=O)N1CCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1771359117 BXHKPNOSSUEZOP-UONOGXRCSA-N 460.582 -0.864 0 10 JBAE O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1 1858395697 RLOSYGWODFRYOS-KBPBESRZSA-N 469.541 -0.762 0 10 JBAE Cc1c(NC(=O)[C@H](NC(=O)CCCNS(C)(=O)=O)[C@H](C)O)c(=O)n(-c2ccccc2)n1C 1860934353 SYOJJHDNKBKQNZ-KBXCAEBGSA-N 467.548 -0.382 0 10 JBAE CCN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)c(OC)c1 1865729225 FHCAHWHXJSBSLA-OAHLLOKOSA-N 460.487 -0.363 0 10 JBAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1C(=O)O)C(C(=O)N1CCC[C@@H]1CO)=C(N)O2 1865739389 MMDMCUVQHQMNMQ-RISCZKNCSA-N 456.455 -0.540 0 10 JBAE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@@H]4[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)cc3C2=O)cc1 1865878740 QZUCNNUGVQFYQG-MXBGAEMTSA-N 472.450 -0.979 0 10 JBAE COCCOC(=O)COc1cn(CCN2CCOCC2)c(CSc2nnnn2C)cc1=O 1870274663 WYNRPXVRZULYRL-UHFFFAOYSA-N 468.536 -0.435 0 10 JBAE CN1CCN(Cc2cc(=O)c(OCC(=O)NCCCO)cn2CCCN2CCCC2=O)CC1 1870354678 OARVQVZRTPIUAM-UHFFFAOYSA-N 463.579 -0.514 0 10 JBAE Cc1nnc(NC(=O)COc2cn(CCN3C(=O)CSC3=O)c(CN3CC(O)C3)cc2=O)s1 1870572305 LBIOMCCPEPUGDE-UHFFFAOYSA-N 494.555 -0.102 0 10 JBAE O=C(COc1cn(CCCO)c(CN2CCN(c3ncccn3)CC2)cc1=O)N1CCOCC1 1870584231 UAEZHRRLDWXXQW-UHFFFAOYSA-N 472.546 -0.420 0 10 JBAE CN1CCN(c2nc(=NCCc3cnc[nH]3)nc(Nc3ccc(S(N)(=O)=O)cc3)[nH]2)CC1 1871510378 YQUUDCPRCMJMGB-UHFFFAOYSA-N 458.552 -0.186 0 10 JBAE O=C(NCCCn1ccnc1)C1CCN(C(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CC1 1872947926 FELUEONMZLBZNK-ROUUACIJSA-N 465.576 -0.336 0 10 JBAE CNS(=O)(=O)CCN(C)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC 2270501661 RSASFPQJSXTATL-AWEZNQCLSA-N 451.523 -0.735 0 10 JBAE CC[C@](C)(O)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)OC(=O)[C@H]1O)[C@H]23 257782915 ZMTPMWQLYFVWSP-PISQTQCESA-N 485.530 -0.959 0 10 JBAE biogenic CC(=O)N[C@@H]1CCCN(C(=O)CN2CCN(CCNS(=O)(=O)c3ccccc3)CC2)C1 1196429006 BGTJQUZWAHBXNE-LJQANCHMSA-N 451.593 -0.290 0 10 JBAE CNC(=O)C(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1298936381 DTYXJUPEWKWYFB-QGZVFWFLSA-N 495.650 -0.303 0 10 JBAE CNC(=O)CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)CN1CCCC1 1299218577 BOKZIPYOPNIPCU-IAGOWNOFSA-N 471.628 -0.085 0 10 JBAE CNC(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1299242952 HXBWQPQERRCGFQ-AWEZNQCLSA-N 488.574 -0.202 0 10 JBAE CO[C@]1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)[C@@H](C)CS(C)(=O)=O)CCOC1 1299794137 BKLIHCACJVLOPO-ZENOOKHLSA-N 453.587 -0.437 0 10 JBAE Cc1cc(C)n(C[C@@H]2CN(c3nnc([C@H]4CCS(=O)(=O)C4)n3CC(=O)N(C)C)CCO2)n1 1304767887 ARKIRMLMWGVFIE-IRXDYDNUSA-N 465.580 -0.013 0 10 JBAE C[C@@H]1CCCN1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(C)(=O)=O 1305057711 BRZPNAQDPLMTNX-CVEARBPZSA-N 478.641 -0.424 0 10 JBAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)O)CC1 1305642939 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1618834062 CZQNSDCVUJEOAP-ZIAGYGMSSA-N 461.614 -0.176 0 10 JBAE C[C@@H]1COCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1693851435 BNEJGRIFBDQLNJ-NCOADZHNSA-N 491.636 -0.093 0 10 JBAE CN(C)C(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCn2cc(Cl)cn2)CC1 1696593795 AJNRPLFMCCAYDZ-HNNXBMFYSA-N 485.014 -0.060 0 10 JBAE CNC(=O)[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C(C)C)N2CCCC2)CCO1 1711357984 GEUZOWQUUDQMKW-BBWFWOEESA-N 471.628 -0.040 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CC[S@](=O)C(C)(C)C 1723953692 FSIKQLUQMJHBLK-HBOFSXGPSA-N 475.641 -0.009 0 10 JBAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CCOCCS(C)(=O)=O)C1 1741019490 NZKXTSJIBXWCMG-HOTGVXAUSA-N 456.569 -0.405 0 10 JBAE CC(C)NC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)C(C)(C)C)CC1 1741700678 FVIAEMWMGQZQQT-MRXNPFEDSA-N 499.638 -0.170 0 10 JBAE CC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1)N1CCCC1 1744148560 BZERDCDVIJLBAD-SJORKVTESA-N 490.652 -0.280 0 10 JBAE CN(C)C(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCC(=O)NC2CC2)CC1 1747545184 CFSCJBHAQMZGFV-MRXNPFEDSA-N 481.623 -0.551 0 10 JBAE CC(=O)N(C)C1CCN(c2nnc(CN3CCCC3=O)n2CCCNS(C)(=O)=O)CC1 1749783031 HHLQOGIPTUCTSW-UHFFFAOYSA-N 455.585 -0.213 0 10 JBAE CC(C)[C@](C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)N1CCOCC1 1760865116 BQWMTCRERPJBKC-OXQOHEQNSA-N 488.611 -0.687 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cnn(C)c3)C(=O)C2)n1C[C@H](C)N(C)C 1761497440 GCQWUHHNDCUTJF-KBPBESRZSA-N 453.573 -0.575 0 10 JBAE CS(=O)(=O)NC1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCN2CCC(O)CC2)CC1 1771363446 CKFVEKPEJWLSDB-QGZVFWFLSA-N 469.612 -0.406 0 10 JBAE O=C(O)CNC(=O)CNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)C(F)(F)F)cc1 1858974620 SVCMUEDBJCATTI-UHFFFAOYSA-N 454.383 -0.904 0 10 JBAE CC(=O)Oc1ccc(C(=O)N=c2nnc(CCC(=O)NCCc3nn4cnnc4s3)c(O)[nH]2)cc1 1860838325 OMLSCCBLMRKRJO-UHFFFAOYSA-N 497.497 -0.033 0 10 JBAE CCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(OC)c2OC)CC1 1865731260 MTQNQDUEKPNDOT-INIZCTEOSA-N 485.541 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ZYGZPYXXYYEJPI-SFHVURJKSA-N 452.508 -0.630 0 10 JBAE in-vitro Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(OCC(N)=O)cc2)CC1 238825772 DSBNYALARJKOIY-UHFFFAOYSA-N 485.588 -0.014 0 10 JBAE Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(=O)NCCCN1CCOC1=O 728406574 HJXKLBNWROGVLN-UHFFFAOYSA-N 454.505 -0.087 0 10 JBAE CN1CC[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O 1128256915 CJVFVWBHWHSYRF-KRWDZBQOSA-N 452.533 -0.495 0 10 JBAE CN(C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)CC2CC2)CC1)S(C)(=O)=O 1298195958 DFSFRGNWFZIWNA-INIZCTEOSA-N 488.636 -0.086 0 10 JBAE CCCNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)OC)C1 1313480078 FEKQHXGYPRSHOE-JKSUJKDBSA-N 486.595 -0.083 0 10 JBAE CN(CCS(C)(=O)=O)c1nnc(Cc2cn3ccccc3n2)n1CC(=O)N1CCOCC1 1314887044 DEFLDNUKMQHWCC-UHFFFAOYSA-N 461.548 -0.144 0 10 JBAE C[C@H]1CN(c2nnc(Cc3cccnc3)n2CC(=O)N2CCOCC2)CCN1S(C)(=O)=O 1505286239 FBNGOQFLFPHHGD-INIZCTEOSA-N 463.564 -0.407 0 10 JBAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1C[C@H]1CCCO1 1510207322 AUOUZNDFZWBWQL-HZPDHXFCSA-N 471.584 -0.359 0 10 JBAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCOC3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1515491805 CWQJFHDYQWPNSG-DYESRHJHSA-N 484.623 -0.678 0 10 JBAE CCN1CCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1515857098 HRHVYWNNVQTFLG-ZACQAIPSSA-N 492.668 -0.035 0 10 JBAE CC(C)Cc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1CCNS(C)(=O)=O 1541461381 CGVLDDOMJMKANV-MRXNPFEDSA-N 478.641 -0.343 0 10 JBAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)NC[C@H]3C2)n1CCC(=O)N1CCCCC1 1541945218 DJDTWJQIAWJBIA-CABCVRRESA-N 468.584 -0.495 0 10 JBAE CS(=O)(=O)c1ccccc1CC(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 1544482795 DOPCDARSPXNYNB-MRXNPFEDSA-N 457.574 -0.920 0 10 JBAE O=C([C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N(Cc1cccnc1)[C@H]1CCS(=O)(=O)C1 1544524576 BSDUJTZXIMPCCJ-BBWFWOEESA-N 455.558 -0.367 0 10 JBAE CCO[C@@H](CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1)C(C)C 1547843361 BOMQQWJDQDUZPV-JKSUJKDBSA-N 458.585 -0.002 0 10 JBAE CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CC[C@H](O)C2)NC(=O)c2ccccc2OCCNC1=O 1615073877 WOCSZGIZPSVAKR-SZMVWBNQSA-N 460.531 -0.192 0 10 JBAE CC(=O)N1CCN(C(=O)[C@@H]2CCC(=O)N2)CCCCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615115020 VGDLUSWSUHLTPK-XWUOBKMESA-N 471.595 -0.094 0 10 JBAE CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)N(C)C(C)C)CC1 1618804106 FEZAFEOKNVEJJW-QGZVFWFLSA-N 499.638 -0.170 0 10 JBAE C[C@H]1C(=O)N(C)CCN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CCNS(C)(=O)=O 1707951340 ADHDOELXKUZFOR-AWEZNQCLSA-N 499.619 -0.589 0 10 JBAE CNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)N2CCOCC2)CC1 1711348491 AICHUVJHZCZVSW-CABCVRRESA-N 457.601 -0.429 0 10 JBAE CS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CCOC2)C1 1712701240 GGGZPBQLHTZNSW-PBHICJAKSA-N 463.582 -0.728 0 10 JBAE CS(=O)(=O)NCCn1c(Cc2ccccn2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1712712095 ALKIUMSQBPSISN-UHFFFAOYSA-N 476.607 -0.443 0 10 JBAE CNC(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1729715481 HHXNAPRZTAVUKI-UHFFFAOYSA-N 489.602 -0.115 0 10 JBAE CN(CC(=O)N1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCOCC1(C)C 1747663924 HNRFCPSGGCNMQO-KRWDZBQOSA-N 484.623 -0.414 0 10 JBAE CC(=O)NC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2ccn(C)n2)CCO1 1750011428 AFJXYFRGNJDGGT-XJKSGUPXSA-N 454.557 -0.794 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](CC(N)=O)C2)n1CCN1CCOC[C@H]1C 1761493389 HRVJALCFYOSAMJ-OWCLPIDISA-N 457.601 -0.299 0 10 JBAE CCO[C@]1(c2nnc(N3CCC(NS(C)(=O)=O)CC3)n2CC(=O)NC(C)C)CCOC1 1767442576 GFHFFZRUNSSFDB-LJQANCHMSA-N 458.585 -0.027 0 10 JBAE CNS(=O)(=O)CCn1c(COc2ccc(OC)cc2)nnc1N1CCN2C(=O)NC[C@H]2C1 1769379620 DBBKTWPAJKZCMM-AWEZNQCLSA-N 465.536 -0.371 0 10 JBAE CCOc1cc([C@H]2C(C(=O)N3CCC(O)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1O 1865732910 STOSIGSVQCHOJQ-INIZCTEOSA-N 472.498 -0.134 0 10 JBAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1C(=O)O)C(C(=O)N1CCC[C@H](CO)C1)=C(N)O2 1865737220 LDZIFHBCBMPQKL-SWLSCSKDSA-N 470.482 -0.292 0 10 JBAE CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)c1cc(OC)c(OC)c(OC)c1Br 1867464107 IRBYXSUIFYZJEB-WPRPVWTQSA-N 462.297 -0.184 0 10 JBAE COCCn1c(C(=O)N(CCO)CCO)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875226841 SMMOOGAIAHIYTF-UHFFFAOYSA-N 466.520 -0.388 0 10 JBAE Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)n1 1889914252 CLPWBRYDJQBGBG-UHFFFAOYSA-N 460.516 -0.349 0 10 JBAE OCCOCCN=c1nc(N2CCN(CC=Cc3ccccc3)CC2)[nH]c(=NCCOCCO)[nH]1 2325760177 NXDAIGIFOROKGX-UHFFFAOYSA-N 487.605 -0.608 0 10 JBAE O=C(CN1C(=O)c2ccccc2C1=O)NCCS(=O)(=O)N1CCN(c2ncccn2)CC1 13726513 DUZJIODPSPERFQ-UHFFFAOYSA-N 458.500 -0.659 0 10 JBAE COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OC2 65747905 VCDAVVIRONUCLX-CEZIPSMXSA-N 482.482 -0.008 0 10 JBAE CCC(=O)NCC[C@@H]1CCc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c21)CCO3 77300947 JZXYMHQWDSDNPN-JKQJZOLFSA-N 451.472 -0.161 0 10 JBAE in-vitro CS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cs1 1136317182 GETYIMBHPDTDHC-LBPRGKRZSA-N 456.589 -0.574 0 10 JBAE COCCN1CCN(CC(=O)N(CC(C)C)c2c(O)nc(=O)n(CC(C)C)c2N)CC1=O 1192313851 FCAZCGQVGXXENU-UHFFFAOYSA-N 452.556 -0.033 0 10 JBAE CC(=O)NC[C@H]1CN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CCCS(=O)(=O)C2)CCO1 1286936485 DLCTXRXXMBFJFZ-HOTGVXAUSA-N 456.569 -0.418 0 10 JBAE CCN1CCN([C@@H](C)Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CO)CC2)CC1 1296131243 IFMCSRCATXRFOJ-AZUAARDMSA-N 499.682 -0.154 0 10 JBAE CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C(=O)NC)C2)CC1 1296191886 CNXBAUKMBRGSRO-OKZBNKHCSA-N 462.599 -0.546 0 10 JBAE COC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)NCC(F)F)CC1 1299429783 FXDAAOYLBGEXHE-SNVBAGLBSA-N 453.472 -0.842 0 10 JBAE CC[C@@H](CNS(C)(=O)=O)NC(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 1311902499 FLKSXRWJWQSKAB-JKSUJKDBSA-N 455.585 -0.091 0 10 JBAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C(C)(C)C)C1 1314969576 IEBIVKKEYKLYSZ-YCRPNKLZSA-N 499.638 -0.264 0 10 JBAE COCC[C@](C)(O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 1504750151 FGKMMFLDPIIWBO-XLPNERPQSA-N 458.585 -0.077 0 10 JBAE CN(Cc1cccc(F)c1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1517132900 HAHNCUBFZDUBDN-MRXNPFEDSA-N 490.583 -0.064 0 10 JBAE CNC(=O)[C@]1(C)CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C1 1517478242 HBPCUBPOVIVFIW-PJIJBLCYSA-N 453.569 -0.527 0 10 JBAE CNC(=O)[C@H]1CN(c2nnc(COc3ccc(C)cc3)n2CCS(=O)(=O)NC)CCO1 1517546978 GCGGGCLQOVHGBF-MRXNPFEDSA-N 452.537 -0.334 0 10 JBAE CCNC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1547774443 BTMKMJJUVKKXPD-CVEARBPZSA-N 455.585 -0.085 0 10 JBAE CO[C@@H]1COC[C@H]1NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1 1570705308 DAEODRGIWNXDPB-RRFJBIMHSA-N 454.954 -0.048 0 10 JBAE CC(=O)N1CCN([C@@H]2CCC[C@H](NC(=O)COc3ccc(S(N)(=O)=O)cc3C)[C@@H]2O)CC1 1615077433 YRNHCABCYBZHNQ-UEXGIBASSA-N 468.576 -0.416 0 10 JBAE CN1C(=O)COc2ccc(C(=O)N3CCN(S(=O)(=O)[C@@H]4CCS(=O)(=O)C4)CC3)cc21 1625126095 DKMWFCIAVOLGKY-CQSZACIVSA-N 457.530 -0.684 0 10 JBAE O=C(CCN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1)Nc1ccc(N2CCCC2=O)cc1 1644996110 CMPRSCAFSJBFDR-OALUTQOASA-N 450.561 -0.083 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCS(C)(=O)=O)n1CCN1CCOC[C@H]1C 1692770161 HPXPEJSLEANGCJ-KGLIPLIRSA-N 452.603 -0.910 0 10 JBAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2C[C@H](C)O[C@H](C)C2)CCO1 1696970614 BCCZNJUORATLRR-XDNAFOTISA-N 484.623 -0.369 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](C(=O)NCC(F)(F)F)C2)n1C[C@]1(O)CCO[C@@H]1C 1706865681 BTJRTXURECIXER-PFHKOEEOSA-N 498.528 -0.067 0 10 JBAE CNC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCOCC2)C[C@H]1C 1711394377 CACYSZCHZPUDOI-HUUCEWRRSA-N 457.601 -0.286 0 10 JBAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)CS(C)(=O)=O)n1CCN1CCSCC1 1751194574 CPRUJLXRVZGTFP-KGLIPLIRSA-N 468.671 -0.194 0 10 JBAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCOCC3)CC2)n1CCC(=O)N(C)C 1751223346 CGFLNTUSKHMRIA-OAHLLOKOSA-N 457.601 -0.332 0 10 JBAE 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463.583 -0.193 0 10 JBAE C[C@@H](CC(N)=O)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCSCC1 1692672045 DAFKIGWBUCELDM-GJZGRUSLSA-N 475.641 -0.640 0 10 JBAE CNC(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(S(=O)(=O)CCOC(C)C)CC1 1697004780 HVIOJNUBGPUPTB-MRXNPFEDSA-N 458.585 -0.205 0 10 JBAE CC(=O)N1CCCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCNS(C)(=O)=O)CC1 1705979913 CNVGIOWJRKLUFC-LJQANCHMSA-N 458.585 -0.074 0 10 JBAE CC(C)NC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(=O)C2CC2)CC1 1706646769 FSGPRXQDZSOASA-KRWDZBQOSA-N 497.622 -0.416 0 10 JBAE CCCNC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1709832284 ICHOLQAWYMFTCI-CABCVRRESA-N 455.585 -0.089 0 10 JBAE CCN1CCN([C@@H]2CCN(c3nnc(C(=O)N4CCCC4)n3CCNS(C)(=O)=O)C2)CC1 1710287092 GPJAXFWWBJRWKZ-QGZVFWFLSA-N 468.628 -0.721 0 10 JBAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(CN3CCCC3=O)n2CCN2CCSCC2)C1 1728687436 HRJQENRFPDWWPO-INIZCTEOSA-N 471.653 -0.033 0 10 JBAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCSCC2)C1 1729634864 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Cc1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1762602953 AYGVVHNLCXJDSE-GOSISDBHSA-N 455.519 -0.322 0 10 JBAE CC[C@@H]1C(=O)NCCN1c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCN1CCCO 1765004310 HTDNNIKKTWOZEH-GVDBMIGSSA-N 454.597 -0.258 0 10 JBAE CCS(=O)(=O)N(C)CCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1768265322 DEODADVVJVJPCB-QGZVFWFLSA-N 499.638 -0.085 0 10 JBAE CN(C)S(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC(Cn2cncn2)CC1 1768527423 FTHRSVKOZATBLO-UHFFFAOYSA-N 465.584 -0.200 0 10 JBAE COC[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(C)=O)CC1 1769209566 CHLAUKNCTYMCAZ-WBVHZDCISA-N 458.585 -0.048 0 10 JBAE COCCN1CCN(c2nnc(-c3cnn(-c4ccccc4)c3)n2CCNS(C)(=O)=O)CC1=O 1769905568 FXCPUYZDSBAJME-UHFFFAOYSA-N 488.574 -0.025 0 10 JBAE CS(=O)(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1771350036 HFDDBKWZVUCUPM-CQSZACIVSA-N 462.594 -0.265 0 10 JBAE CN(C[C@@H](O)CNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccccc1 1858028577 HBZKHQBPPDOPJR-HNNXBMFYSA-N 481.552 -0.116 0 10 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