smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(NCc1cccnc1-n1cncn1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 47122252 WZTVIJNWBNAOPA-UONOGXRCSA-N 404.452 -0.686 0 40 HBAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCC(C(N)=O)CC1 10233883 OEBSKAWJNJDBIC-UHFFFAOYSA-N 401.471 -0.499 0 40 HBAB CN(CC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ncccn1 23173889 KLTKIOFNOPMLCA-UHFFFAOYSA-N 407.452 -0.538 0 40 HBAB CN(C)CCNS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 31772745 AYRCLUKOSMJODZ-AWEZNQCLSA-N 410.539 -0.513 0 40 HBAB Cn1c(=O)c2c(nc(NC[C@@H]3CCOC3)n2CC(=O)NC[C@H]2CCCO2)n(C)c1=O 51313275 VUMPUFFCMSHQEC-QWHCGFSZSA-N 420.470 -0.823 0 40 HBAB COc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(=N)nc3O)[C@@H](O)[C@H]2O)cc1 1615120086 KHOJWOWKBYEUAH-APIJFGDWSA-N 408.386 -0.865 0 40 HBAB CC(=O)N[C@H]1CCN([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)N1 5371843 XFTNSCWVJKZXIS-UYJHQMFVSA-N 415.399 -0.985 0 40 HBAB 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COc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1S(=O)(=O)NC1CC1 24961010 SHRANSLWDXYGHU-UHFFFAOYSA-N 422.463 -0.050 0 40 HBAB CN(C)S(=O)(=O)N1CCN(C(=O)C[C@@H](NC(N)=O)c2ccccc2F)CC1 40070985 DOUCSQGRTKNVGJ-CQSZACIVSA-N 401.464 -0.124 0 40 HBAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCO)[C@H]1CCS(=O)(=O)C1 575424420 AFFNAXYQCBOGMK-ZDUSSCGKSA-N 406.482 -0.176 0 40 HBAB CCOC(=O)[C@H]1CN(c2ncccn2)C[C@@H]2CN(C(=O)c3ncn(C)n3)CCN2C1 585108211 XNBICVFUNAMZIM-CABCVRRESA-N 414.470 -0.569 0 40 HBAB Cn1c(O)c([C@@H]2c3ccc(O)cc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O 9356209 PLHCKHLTOLBSNU-NSHDSACASA-N 414.374 -0.822 0 40 HBAB CN1CCN(c2cc(C(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)ccn2)CC1 19662439 JZLLUDLCJZTDDK-UHFFFAOYSA-N 422.555 -0.068 0 40 HBAB CN1CCN(C[C@@]2(O)CCCN(C(=O)CCN3CCC(C(N)=O)CC3)CC2)CC1 257277377 NXSRXYISZWVGPE-OAQYLSRUSA-N 409.575 -0.435 0 40 HBAB CS(=O)(=O)N1CCN(C(=O)Cn2nnn(-c3ccccc3Cl)c2=O)CC1 22959096 JZJQKFDDOVEAKC-UHFFFAOYSA-N 400.848 -0.814 0 40 HBAB CC(C)N1C(=O)C[C@H](NC(=O)C(=O)Nc2ccc(OCC(=O)N(C)C)cc2)C1=O 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401.466 -0.867 0 40 HBAB NCCOc1ccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1 257266754 MEJDYCHLAOWFAF-LQKXBSAESA-N 413.438 -0.789 0 40 HBAB Cc1ccccc1OC[C@H](O)Cn1c(NCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C 9292703 HBWHIFIMRRZGHU-GFCCVEGCSA-N 417.422 -0.321 0 40 HBAB CC(=O)O[C@@H]1CO[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4963889 QBTOGAXXKRNOHY-SDBHATRESA-N 409.355 -0.974 0 40 HBAB CC(C)CNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 12940698 ISRAZWGQVPNWQE-HUUCEWRRSA-N 419.548 -0.560 0 40 HBAB Cc1cccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 13810830 BLMDVTLAADKDGN-AWEZNQCLSA-N 414.466 -0.419 0 40 HBAB CC(=O)N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 35338969 FVHWCXHHGJYXJH-UHFFFAOYSA-N 410.496 -0.190 0 40 HBAB O=S(=O)(Nc1ccccn1)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 4522239 NNJGIBJVMXVVOP-WFKFIOEPSA-N 411.436 -0.906 0 40 HBAB Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@](=O)(O)OP(=O)(O)O)O1 13434876 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biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@H](O)COc1ccccc1 5461292 HGNFZDIUVNUZJU-ZDUSSCGKSA-N 400.439 -0.727 0 40 HBAB CC(=O)N[C@@H]1Cc2ccc(S(=O)(=O)N3CCN(CC(=O)N(C)C)CC3)cc2C1 72345769 KQWQXGATPRJVFK-QGZVFWFLSA-N 408.524 -0.316 0 40 HBAB CC(=O)N1CCC[C@H]2NC(=O)CNC(=O)C3(CC=CC[C@H]21)CCN(CC(N)=O)CC3 2037819048 XKYABWOKMXSKOL-IAGOWNOFSA-N 419.526 -0.484 0 40 HBAB CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 3016194 BOKRMLBEIHESMA-OAHLLOKOSA-N 413.452 -0.553 0 40 HBAB CC(=O)OC[C@@H]1O[C@@H](O)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5052563 NNBSYZWMCHTYJQ-KKJSVHSVSA-N 401.290 -0.823 0 40 HBAB O=C(COC(=O)CCNS(=O)(=O)c1cccs1)N[C@H]1CCS(=O)(=O)C1 8882338 DOTWGJGVQVKFSD-JTQLQIEISA-N 410.495 -0.737 0 40 HBAB CNC(=O)NC(=O)CCSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 12522907 OYMOQRUGTSJCGC-UHFFFAOYSA-N 401.514 -0.045 0 40 HBAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12861335 DQFUUZWQEALRLF-UHFFFAOYSA-N 412.399 -0.665 0 40 HBAB C[C@H](C(=O)N1CCNC(=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2 72326684 ZYWPBIXRDBTRCT-XCLFUZPHSA-N 400.435 -0.136 0 40 HBAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CNC[C@H]21 1534612812 KNRNNSAYIDUVMS-UXLLHSPISA-N 407.496 -0.609 0 40 HBAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2N)c(=O)n(C)c1=O 3447965 HMRKNUFOYAGPBZ-UHFFFAOYSA-N 405.415 -0.247 0 40 HBAB CCc1cc(=O)oc2cc(OCC(=O)NCC(=O)NCC(=O)NCC(=O)O)ccc12 11866886 IANKJBJUGPLOEB-UHFFFAOYSA-N 419.390 -0.833 0 40 HBAB CN1CCC(C(=O)N2CCO[C@H](c3ccc4c(=O)n(C)c(=O)n(C)c4n3)C2)CC1 257318256 VNCXHNOIQSURQZ-INIZCTEOSA-N 401.467 -0.126 0 40 HBAB CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCn2ncnn2)c1 79108241 WVDSZSKCVRUFBW-UHFFFAOYSA-N 410.275 -0.182 0 40 HBAB CCn1cc(CN2CCO[C@]3(CO[C@@H](C(=O)N4CCC[C@@H](C(N)=O)C4)C3)C2)cn1 2056226497 SIAQAGYELQPGDJ-HLIPFELVSA-N 405.499 -0.013 0 40 HBAB O=C(NCCn1c(=O)oc2ccccc21)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12188768 JXWDQGWXECZVHA-LBPRGKRZSA-N 420.447 -0.124 0 40 HBAB O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 100152921 AFHJQYHRLPMKHU-HPPIYYCWSA-N 418.398 -0.891 0 40 HBAB in-vitro Cc1noc(C)c1C(=O)N1C[C@@H]2OCCS(=O)(=O)N(CC(=O)N(C)C)[C@@H]2C1 1534645818 IDXRAAWSXURPQQ-OLZOCXBDSA-N 400.457 -0.765 0 40 HBAB Cc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3cc(Cl)c(O)nc3=O)[C@@H](O)[C@H]2O)nc1 1615120442 SADRKJWAZYXSOP-YIYPIFLZSA-N 410.814 -0.775 0 40 HBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 5894355 NLYRNCNSVOZIHZ-KBPBESRZSA-N 400.478 -0.480 0 40 HBAB COCCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20548990 GYFQSWKDJHXCSE-NFWAQSGPSA-N 420.853 -0.028 0 40 HBAB CN1CCN(C[C@]2(O)CCCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC2)CC1 257276298 NTDJOMHXDAOUOA-FQEVSTJZSA-N 409.531 -0.302 0 40 HBAB CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(N(C)C)cc2)[C@@H](O)[C@H]1O 8627192 FJQZFZJYEAIKAD-OGWHTMIXSA-N 408.499 -0.961 0 40 HBAB biogenic,in-vitro Cn1c(=O)c2c(ncn2CCS(=O)(=O)N[C@@H]2CCOc3ccccc32)n(C)c1=O 12507618 SNYLBCYZCDXISR-CYBMUJFWSA-N 419.463 -0.123 0 40 HBAB COC(=O)Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)cn23)n(C)c1=O 22535342 LHJFBNDKNHEKEO-UHFFFAOYSA-N 418.454 -0.647 0 40 HBAB COCCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3nc[nH]n3)CC2)cn1 97162150 PUGDRSYDZQBOFB-UHFFFAOYSA-N 411.444 -0.237 0 40 HBAB O=C(O)COc1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O)cc1 257343161 ZRSQXEQLKIWIAM-BQGCOEIASA-N 419.390 -0.732 0 40 HBAB O=C1C[C@H](NC(=O)[C@H]2CC[C@@H](C(=O)N[C@H]3CNC(=O)C3)N2Cc2ccccc2)CN1 577550098 MQSZRRNSJSNXJB-ZYGGUILKSA-N 413.478 -0.971 0 40 HBAB CCn1c(N)c(C(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)c(=O)[nH]c1=O 9255677 OEYBIMQNZJRPAP-LBPRGKRZSA-N 402.363 -0.346 0 40 HBAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O 8754112 QTRONNNKMXYBLQ-JTQLQIEISA-N 408.454 -0.095 0 40 HBAB O=C1CN(S(=O)(=O)c2ccc(C(=O)OCCNc3ncccn3)cc2)CCN1 65621406 FIKDEHCAEOMMLZ-UHFFFAOYSA-N 405.436 -0.134 0 40 HBAB Nc1nc(O)c2nc(NOCc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 253614318 BTCJLKIHUKUMAR-CKRXIKOQSA-N 404.383 -0.731 0 40 HBAB Cc1noc(C)c1CCC(=O)N[C@@H]1CO[C@H](Cn2c(C)cc(O)nc2=O)[C@@H](O)[C@H]1O 1615118921 NREZDZWFUJHFDA-KJWYOANISA-N 422.438 -0.900 0 40 HBAB Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCN(C)C)cc1 4337420 LBYKZKHBISLZPK-MRXNPFEDSA-N 412.512 -0.474 0 40 HBAB COCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O 12889388 UZHPANJGAYCNSZ-UHFFFAOYSA-N 424.479 -0.304 0 40 HBAB Cn1nnnc1SCC(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 23134276 PBIPTCHLFCKOCP-UHFFFAOYSA-N 400.472 -0.378 0 40 HBAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCN1CCOCC1 31811339 ZVQOBTJLQUHEBL-AWEZNQCLSA-N 404.423 -0.121 0 40 HBAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CN2CCCCC2)[C@H](O)[C@H]1O 2037843524 DZSUMKPLLGFKTP-OMNBBPDLSA-N 403.487 -0.105 0 40 HBAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCC(C(N)=O)CC3)cc2)C1=O 11904946 JMOAAYLREYBTLK-NSHDSACASA-N 415.493 -0.115 0 40 HBAB C[C@H]1CN(C(C)(C)CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)C[C@@H](C)O1 14334631 FWMRAXSDLHQQFN-OKILXGFUSA-N 420.514 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O=C(O)CC[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c1)C(=O)O 216759563 UJRYRVGDAXBLHL-VXGBXAGGSA-N 424.362 -0.218 0 40 HBAB Cn1c(N)c(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(=O)n(C)c1=O 3298493 BQXYHPRCJMGBHT-JTQLQIEISA-N 420.447 -0.242 0 40 HBAB COCC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@H](C)C(=O)OC 5398137 ORBYSQZNOHMFCT-DOMZBBRYSA-N 409.414 -0.197 0 40 HBAB biogenic,in-vitro Cn1c(=O)c2ccc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2n(C)c1=O 40069590 SIDYVINVCGBLRG-CQSZACIVSA-N 401.423 -0.904 0 40 HBAB COc1ccc(OC[C@@H](O)CN2CCN(CC(=O)N3CCN(C)CC3)CC2)cc1 71280835 VWBTZRPWVCUBKF-SFHVURJKSA-N 406.527 -0.174 0 40 HBAB CCCC[C@@H](N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(C)=O)CC1 643586523 LMJFZKTVIFOVGD-XMTFNYHQSA-N 403.520 -0.926 0 40 HBAB Cc1nc(C(=O)N[C@@H]2CO[C@H](Cn3cc(C)c(O)nc3=O)[C@@H](O)[C@H]2O)c(C)s1 1615117781 JIRAVOGYABLKOG-MHDGFBEUSA-N 410.452 -0.750 0 40 HBAB O=C(N[C@H]1CCS(=O)(=O)C1)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 20746064 XONVJZDODHDAPT-AWEZNQCLSA-N 418.475 -0.244 0 40 HBAB COc1ccc(N2C[C@@H](C(=O)NCC(=O)N3CCC(C(N)=O)CC3)CC2=O)cc1 32103279 NYAQPJKGBMDQEY-AWEZNQCLSA-N 402.451 -0.112 0 40 HBAB CC(=O)N[C@H]1[C@H](Oc2ccc(I)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 8834020 KGPUPMSGODKWLN-DHGKCCLASA-N 423.203 -0.386 0 40 HBAB biogenic Nc1ncnc2ncn(C[C@H]3OC[C@@H](NC(=O)c4ccccc4Cl)[C@H](O)[C@@H]3O)c12 2037978080 XCTFKGIQISOYIB-RJZRQDKASA-N 418.841 -0.019 0 40 HBAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)cc3C)[C@@H]2SC1 9431591 VMMRPZCPXPBATR-BBRMVZONSA-N 408.436 -0.198 0 40 HBAB Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 138825784 PAMBMLAUEGWIPT-MBEZOWKRSA-N 418.376 -0.893 0 40 HBAB in-vitro CC(=O)N[C@H](CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1 3342208 ZHHYPVVUUUFYHG-CYBMUJFWSA-N 402.407 -0.340 0 40 HBAB Cc1ccccc1OC[C@@H](O)Cn1c(NCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 9015214 CHFURNLXGWRBRT-NSHDSACASA-N 403.395 -0.332 0 40 HBAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCC(C(N)=O)CC1 10049460 SZNPZLYPCDYMEL-UHFFFAOYSA-N 415.498 -0.109 0 40 HBAB O=C(C(Sc1nnnn1-c1ccccc1)C(=O)N1CCOCC1)N1CCOCC1 16523814 DNEUSNNSBFPRML-UHFFFAOYSA-N 418.479 -0.159 0 40 HBAB COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(C(N)=O)CC3)[C@H]2O)cc1 20463915 WNDOXJMQWLDCAJ-ZQOJQMTGSA-N 420.466 -0.133 0 40 HBAB biogenic,in-vitro COc1ccc(NC(C)=O)cc1S(=O)(=O)N([C@H]1CS(=O)(=O)C[C@@H]1O)N(C)C 575426343 RKWHJOMRPUOZLL-STQMWFEESA-N 421.497 -0.721 0 40 HBAB C[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CCOCC1 19819036 YOOMITMHIDVFOF-ZDUSSCGKSA-N 417.509 -0.248 0 40 HBAB CCOCCS(=O)(=O)NCC(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 79100863 PPWYGNSMRCRICL-LLVKDONJSA-N 401.441 -0.388 0 40 HBAB Cc1nc(S(=O)(=O)NCC(=O)N2CCn3c(nnc3C(F)(F)F)C2)cn1C 523516515 JAKYTXPYJTYCQY-UHFFFAOYSA-N 407.378 -0.340 0 40 HBAB NCCCCCNC(=O)COc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1988187900 FFKSOQQBPAILQB-ZDUSSCGKSA-N 416.434 -0.288 0 40 HBAB Cc1cc2ccccc2n2c(=O)n(CCNC(=O)CN[C@H]3C=CS(=O)(=O)C3)nc12 19126985 DEYFFCNMPIUVQK-HNNXBMFYSA-N 415.475 -0.026 0 40 HBAB COCCn1c(N)c(C(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)c(=O)[nH]c1=O 26134670 SHQBHGCCAONOAZ-CYBMUJFWSA-N 419.438 -0.678 0 40 HBAB CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2C1 95910058 KAPPVCFMUONHIO-NLBIRPCGSA-N 418.527 -0.090 0 40 HBAB biogenic,in-vitro Cn1c(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc(=O)n(C)c1=O 6662787 DGJXCFPTQPCMQV-UHFFFAOYSA-N 416.459 -0.168 0 40 HBAB C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1 7425879 VGAAKJVZYWMORN-CHWSQXEVSA-N 403.439 -0.334 0 40 HBAB Cn1c(=O)c2cc(C(=O)NCCN3CCOCC3)n(Cc3ccco3)c2n(C)c1=O 23135267 JMGAYLRGMBHNNI-UHFFFAOYSA-N 415.450 -0.258 0 40 HBAB COCCNC(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 79101253 TWYZXOHHCWIFFI-UHFFFAOYSA-N 406.505 -0.091 0 40 HBAB CS(=O)(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1 96056181 AZBADQSZCKWZKI-QAPCUYQASA-N 409.512 -0.187 0 40 HBAB COCCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 13572903 KJHSXFHMBDDTOP-NFWAQSGPSA-N 420.853 -0.028 0 40 HBAB Cc1ccc(OC[C@H](O)Cn2c(NCCCO)nc3c2c(=O)[nH]c(=O)n3C)cc1 13810810 COEOLNGPUYLVKO-CYBMUJFWSA-N 403.439 -0.034 0 40 HBAB Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O1 13434875 DAEAPNUQQAICNR-LYFYHCNISA-N 411.204 -0.717 0 40 HBAB O=C(N[C@@H]1CCS(=O)(=O)C1)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 20746063 XONVJZDODHDAPT-CQSZACIVSA-N 418.475 -0.244 0 40 HBAB CS(=O)(=O)N1CCN(C(=O)CCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 32092141 NQQDEJSFHRLLSE-OAHLLOKOSA-N 422.507 -0.350 0 40 HBAB COc1ccc(S(=O)(=O)N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1Cl 95461862 YGPXOMPTEVKQLX-KBPBESRZSA-N 424.928 -0.187 0 40 HBAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc(I)cc1 8742502 KGPUPMSGODKWLN-HPCHECBXSA-N 423.203 -0.386 0 40 HBAB C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O 31970581 FPUXKXIZEIDQKW-PSFWAXGOSA-N 408.403 -0.340 0 40 HBAB in-vitro C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)CCCCN)CC2)C[C@@H]1n1ccc(N)nc1=O 257320132 VVMKDGSAXIBDKV-DOXZYTNZSA-N 422.530 -0.645 0 40 HBAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)nn1 409295251 DLGNAAJTKCRCTL-JUWZCLJNSA-N 403.347 -0.250 0 40 HBAB COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O 585271777 HLOFCRSWIZAMMP-CTNGQTDRSA-N 423.510 -0.932 0 40 HBAB COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(C)c1 9600470 HVIKWXMYAHBNEI-HNNXBMFYSA-N 415.468 -0.771 0 40 HBAB CN(C)N([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426681 YDLXKBFGWJUONS-GHMZBOCLSA-N 412.873 -0.337 0 40 HBAB O=C(c1nccs1)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 643913217 LLSHSWWNVCYBNG-KBUPBQIOSA-N 404.485 -0.754 0 40 HBAB COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20566850 FTQQVQMCRJCVCG-MHMFGPJMSA-N 406.826 -0.418 0 40 HBAB C[C@@]1(NC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)CCS(=O)(=O)C1 8187093 YHRYSBCVHVWKET-MSOLQXFVSA-N 407.448 -0.090 0 40 HBAB CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(=O)n(CC(N)=O)nc12 33291979 XBSWQXZLRIOYAH-UHFFFAOYSA-N 406.830 -0.136 0 40 HBAB NC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 13513467 QFIBKUCJFOCLEQ-UHFFFAOYSA-N 417.509 -0.407 0 40 HBAB NC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3ccc(F)cc3)[C@H]3CO[C@@H]2O3)CC1 20463924 TUFRPFKUVNBEBK-MAPUTHEBSA-N 408.430 -0.002 0 40 HBAB biogenic,in-vitro O=C(NCCS(=O)(=O)c1ccccc1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 48302887 KVDZBFHQYGYWJO-UONOGXRCSA-N 414.505 -0.388 0 40 HBAB O=C(COc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 80879304 FLHMVFSWPWAGQW-WHTWZSQMSA-N 401.379 -0.545 0 40 HBAB CCOC(=O)[C@H]1CN(c2ncccn2)C[C@H]2CN(C(=O)C3CC(O)C3)CCN2C1 585108206 UVFTUCOVZUPCAY-JCCCHCCOSA-N 403.483 -0.240 0 40 HBAB CC(=O)N1CCN(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1 6368348 RJTJVGGCKGEKEL-YJYMSZOUSA-N 408.455 -0.279 0 40 HBAB COc1ccc(OC)c(CN2CCN(CC(=O)c3c(N)n(C)c(=O)[nH]c3=O)CC2)c1 25562131 IYJCQGZZPDFACL-UHFFFAOYSA-N 417.466 -0.327 0 40 HBAB COC(CNC(=O)C(=O)N1CCC[C@H](C)C1)CNC(=O)C(=O)N1CCC[C@H](C)C1 580965361 MVAGNWCDLWVJQP-GJZGRUSLSA-N 410.515 -0.249 0 40 HBAB COC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)CON1C(=O)c2ccccc2C1=O 1388695 PGHJWBIYQIVIFR-IAQYHMDHSA-N 408.388 -0.170 0 40 HBAB Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]3[C@@H]2O)c(=O)[nH]1 3871271 YUFCOOWNNHGGOD-SAFLGMAISA-N 424.104 -0.762 0 40 HBAB COC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O 13465735 SEOMFGCOXRQQMR-YHWZYXNKSA-N 406.434 -0.337 0 40 HBAB O=C(CCCn1nnc2ccccc2c1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 61721521 ACPQXQTWSNCKTI-OAHLLOKOSA-N 419.507 -0.097 0 40 HBAB COC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)o1 79108178 NSKVDEYIUDCBOM-ZDUSSCGKSA-N 423.447 -0.053 0 40 HBAB Cc1cc(C(=O)N[C@@H]2CO[C@H](Cn3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)c(C)o1 1615123897 WCDWZYDLCYWDGV-RJZRQDKASA-N 402.411 -0.462 0 40 HBAB CC(=O)NCCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2 2332243292 YPXRWQOGDGHVSS-HNNXBMFYSA-N 420.491 -0.043 0 40 HBAB COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c(OC)c1 6623779 IFWVVCRXMWYOSY-GDBFDAHBSA-N 411.407 -0.796 0 40 HBAB biogenic Nc1nc(N)c2c(n1)O[C@]1(CCN(C(=O)CCCNC(=O)c3cncc(O)c3)C1)C2 257271967 NAMXYWVGMHMUPI-LJQANCHMSA-N 413.438 -0.142 0 40 HBAB C/C(=N\N[C@H](C)CS(=O)(=O)C[C@@H]1C[N+](C)(C)C[C@H]1CS(=O)(=O)O)C(=O)O 257373060 FDTWLRXKVJMBTC-HHZWXVQGSA-O 414.526 -0.950 0 40 HBAB Cc1c(NC(=O)CN2CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2)cnn1C 643586586 UBVJHKTYXZKLGC-PSBWJHGTSA-N 414.503 -0.997 0 40 HBAB C[C@@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)c1ccco1)C(N)=O 4221685 SGYXAFWAABYACT-DYEKYZERSA-N 414.422 -0.537 0 40 HBAB biogenic,in-vitro CN1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2nc3ccccc3nc21 14900983 ZZKRHUYUGQIDOD-UHFFFAOYSA-N 420.433 -0.140 0 40 HBAB CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccccn1 2332242175 NUMGAYROZSZCSP-ULQDDVLXSA-N 423.539 -0.443 0 40 HBAB CCCn1c(N)c(C(=O)CN2CCCC[C@H]2CNS(C)(=O)=O)c(=O)n(C)c1=O 40072421 NXUBVJQDUSRIKQ-LBPRGKRZSA-N 415.516 -0.874 0 40 HBAB O=C(NC1CCN(c2ncccn2)CC1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 40108847 BJYKQUSAXUETIX-UKRRQHHQSA-N 407.496 -0.403 0 40 HBAB CS(=O)(=O)N1CCN(C(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)CC1 72325722 ZYTOVRAHOFJCCF-INIZCTEOSA-N 420.491 -0.258 0 40 HBAB biogenic CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@H]3C1=O 248085473 RUOFSJFYLUGBQO-YUWJWYLASA-N 423.473 -0.008 0 40 HBAB CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1 253618064 OJMMVQQUTAEWLP-LVJDBADSSA-N 406.545 -0.857 0 40 HBAB Cn1cc(C(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)c2ccccc21 1615121199 NHPWAOZTHIBHQX-LFVTVUPYSA-N 414.418 -0.640 0 40 HBAB Cn1c(N2C[C@H]3CN(C4=NS(=O)(=O)c5ccccc54)C[C@@H]3C2)cc(=O)n(C)c1=O 1888866280 QGRKDTHLCXQUIN-STQMWFEESA-N 415.475 -0.399 0 40 HBAB CCOC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1 9883916 DVJABLHYQJUACP-UHFFFAOYSA-N 401.397 -0.261 0 40 HBAB COc1ccc(CNC(=O)CN2C(=O)C(=O)N(CCCN3CCOCC3)C2=O)cc1 89442446 RYZKWZUXWQDQIA-UHFFFAOYSA-N 418.450 -0.176 0 40 HBAB C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O 100258974 FPUXKXIZEIDQKW-BHFNQICGSA-N 408.403 -0.340 0 40 HBAB in-vitro O=C([C@@H]1CCCC[C@H]1C(=O)N1CCN2CCOC[C@@H]2C1)N1CCN2CCOC[C@@H]2C1 544583411 WAROIXWFDJJVCK-VNTMZGSJSA-N 420.554 -0.121 0 40 HBAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CC4(C3)NC(=O)NC4=O)c2)C[C@@H](C)O1 1180851076 JVIZGSMAGKJEJI-TXEJJXNPSA-N 422.463 -0.482 0 40 HBAB CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cccnc1 2332242160 LXANJBHHXLRUJU-ULQDDVLXSA-N 423.539 -0.443 0 40 HBAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCN(CC(N)=O)CC2)cc1 14244843 CWOSETVWTMYQCO-UHFFFAOYSA-N 404.514 -0.835 0 40 HBAB CN(C)C(=O)CN1[C@@H]2CN(C(=O)c3c(F)cccc3F)C[C@@H]2OCCS1(=O)=O 1534645944 XBGPDHLVXSGZRX-KGLIPLIRSA-N 417.434 -0.092 0 40 HBAB COC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1)OC 9600257 HTICBZJRHYUWNB-ZDUSSCGKSA-N 419.431 -0.976 0 40 HBAB O=C(CN1CCC[C@]2(CNC(=O)c3ccccc3O2)C1)N[C@@H]1CCS(=O)(=O)C1 12087296 OXWWCFHSUBCZRU-KUHUBIRLSA-N 407.492 -0.053 0 40 HBAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCc2ccccc2C1 24051218 GWFZRNCEKXOFHN-INIZCTEOSA-N 415.537 -0.085 0 40 HBAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@@H](O)CN2CCOCC2)C1=O 40018189 FUHKRCGRQRBSIQ-MAUKXSAKSA-N 401.427 -0.878 0 40 HBAB Cn1c(=O)c2c(ncn2CC(=O)N2C[C@H]3CN(c4nccs4)C[C@H]3C2)n(C)c1=O 1888909532 RCNDSEHYAJEZOQ-TXEJJXNPSA-N 415.479 -0.515 0 40 HBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccnc2)C1 4794246 JCVZUBROQFDQHI-CYBMUJFWSA-N 407.452 -0.516 0 40 HBAB CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1 12422773 HYZSDQKJXKNGEB-JTQLQIEISA-N 408.436 -0.808 0 40 HBAB O=CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)CC1 19818647 GMTMLNGERBRMJQ-MRXNPFEDSA-N 421.885 -0.230 0 40 HBAB COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(C)cc1 20465305 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O=C1N[C@H]2[C@H](CS[C@@H]2CCCCC(=O)N2C(=O)C[C@@H](S(=O)(=O)O)C2=O)N1 100006274 DFVVNNDNKJVLRR-HAYRHPOISA-N 405.454 -0.746 0 40 HBAB in-vitro CNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@H]3O)c12 257275543 NPVCVRDYXLJYHP-MMDVMMEASA-N 406.443 -0.090 0 40 HBAB CC(=O)NCc1ccc(S(=O)(=O)NCCN[C@@]2(C)CCS(=O)(=O)C2)cc1 575425042 XJJJVHLRULNQMS-INIZCTEOSA-N 403.526 -0.232 0 40 HBAB NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426330 RBPALUDYXIRUGJ-QWRGUYRKSA-N 412.873 -0.855 0 40 HBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2097682 ULXDFYDZZFYGIY-AVNXNWIJSA-N 409.355 -0.974 0 40 HBAB O=C1c2c(O)cccc2[C@@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(CO)cc(O)c21 4523265 AFHJQYHRLPMKHU-WNXATLPWSA-N 418.398 -0.891 0 40 HBAB biogenic,in-man COC(=O)c1ccc2ccccc2c1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O 12483065 XMJHZTRWQLYYPD-QOSLBHJFSA-N 405.403 -0.051 0 40 HBAB CN1CCN(S(C)(=O)=O)C[C@@H]1c1nnc2ccc(C(=O)N3CCOCC3)cn12 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COCCn1c(N)c(C(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)c(=O)[nH]c1=O 26134676 SHQBHGCCAONOAZ-ZDUSSCGKSA-N 419.438 -0.678 0 40 HBAB CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOC)O2 8672480 VWKRUPZVCSQNTL-AWEZNQCLSA-N 406.482 -0.230 0 40 HBAB COc1ccc2c(C)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1OC 9341550 FKEJVZPRDGLHMI-QWHCGFSZSA-N 411.432 -0.065 0 40 HBAB COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C1=O 225387132 MIESDGGHJMUOII-HIFRSBDPSA-N 407.854 -0.129 0 40 HBAB biogenic,in-vitro CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1 253618065 OJMMVQQUTAEWLP-QHOFKZQSSA-N 406.545 -0.857 0 40 HBAB O=C(C1CN(c2cc(-n3cccn3)ncn2)C1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 390827115 UKDKJKIPSQUHGT-INIZCTEOSA-N 411.466 -0.052 0 40 HBAB NCCCCCNC(=O)COc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1988187899 FFKSOQQBPAILQB-CYBMUJFWSA-N 416.434 -0.288 0 40 HBAB NC(=O)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)O 4089633 HCVRARSYUXAOKD-HOTGVXAUSA-N 416.478 -0.256 0 40 HBAB biogenic CN(C(=O)COCc1nc2ccccc2n1C)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257315536 VBWJKQAEBCPZIK-CBGDNZLLSA-N 415.494 -0.128 0 40 HBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc(C(N)=S)c2N)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5544927 VNARSZSQAHLTMW-AVNXNWIJSA-N 400.413 -0.577 0 40 HBAB CCCO[C@H]1O[C@@H](CS(=O)(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5882764 TVTDOMAUIWOWKD-QRTUWBSPSA-N 412.413 -0.179 0 40 HBAB O=c1[nH]cnc2c1nc(N1CC[C@@H](c3ccccc3)C1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 8739976 BQDSOBROADHSRZ-BYMDKACISA-N 413.434 -0.275 0 40 HBAB biogenic COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCCO)CC2)cc1 6754667 SDDLTGHLBYJYHO-UHFFFAOYSA-N 413.496 -0.289 0 40 HBAB O=C(NCCN1CCOCC1)NCc1ccccc1S(=O)(=O)N1CCOCC1 12979177 ZHNWIKDJOSFARL-UHFFFAOYSA-N 412.512 -0.161 0 40 HBAB Cc1cn(CCCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O 5845691 DYWFHRCBQCBQJQ-LBPRGKRZSA-N 413.431 -0.357 0 40 HBAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1 225599099 AYWYZKFBBAWSCL-UHFFFAOYSA-N 402.502 -0.155 0 40 HBAB CCn1cnc2c(N3C[C@H]4CN(C(=O)c5cnc(O)n(C)c5=O)C[C@H]4C3)ncnc21 1888913382 GJVYRWMRFXSHBZ-TXEJJXNPSA-N 410.438 -0.146 0 40 HBAB O=C(NCCN1CCOCC1)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 94992988 NZHHGFXABONYNE-UHFFFAOYSA-N 413.478 -0.099 0 40 HBAB COc1ccc(S(=O)(=O)N(CCN)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575425996 KEAYQOTVIMUIPX-LBPRGKRZSA-N 405.498 -0.210 0 40 HBAB COCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 20548531 CNDRAIMKSNTWMT-ZCQATVAHSA-N 400.435 -0.454 0 40 HBAB COCCCNS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 31772723 KLLBBCFMHCWXAB-AWEZNQCLSA-N 411.523 -0.038 0 40 HBAB CN1CCN(C[C@]2(O)CCCN(C(=O)CCN3CCC(C(N)=O)CC3)CC2)CC1 257277376 NXSRXYISZWVGPE-NRFANRHFSA-N 409.575 -0.435 0 40 HBAB NCCCOc1cccc(C(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)nc(N)nc43)C2)c1 257292314 QKXTWDQJTALDLX-KBPBESRZSA-N 412.454 -0.224 0 40 HBAB COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)c(C)c1 4357660 MJONCVKQIWTPFF-OAHLLOKOSA-N 417.459 -0.250 0 40 HBAB Cn1c(N)c(C(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)c(=O)n(C)c1=O 18933448 ALKHFXGHJXPBRB-UHFFFAOYSA-N 419.869 -0.040 0 40 HBAB O=c1n(C[C@H](O)CN2CCOCC2)c2ccccc2n1C[C@H](O)CN1CCOCC1 20463781 PFYCPZAAPGXJLH-QZTJIDSGSA-N 420.510 -0.811 0 40 HBAB CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1 31168002 UCJHITBUIWHISE-GGECFJTPSA-N 408.403 -0.308 0 40 HBAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575426740 ZDZMFKDXOZHPRP-GFCCVEGCSA-N 406.482 -0.176 0 40 HBAB Cc1ccccc1OC[C@H](O)Cn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C 1791386 LZGRIJNTTYMIIQ-LLVKDONJSA-N 419.463 -0.251 0 40 HBAB CC(=O)N1CCN(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1 6368353 RJTJVGGCKGEKEL-BFUOFWGJSA-N 408.455 -0.279 0 40 HBAB COCCCNC(=O)NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 9959287 IESBFFVJNTUYQJ-KZULUSFZSA-N 412.443 -0.107 0 40 HBAB COC(=O)C(I)(C(=O)OC)C(OC)(C(=O)OC)C(=O)OC 9969838 SOIJMILTTZLBAO-UHFFFAOYSA-N 418.136 -0.763 0 40 HBAB CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1 21985994 OJMMVQQUTAEWLP-NNZCWYCVSA-N 406.545 -0.857 0 40 HBAB CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)N1CCC(C(N)=O)CC1 32105032 GMPJRKOCPBZGRI-BNOWGMLFSA-N 402.517 -0.389 0 40 HBAB C/C(=C\C=C\C[C@@H](C)[C@H](CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O 238747691 WHRWRZSKZMYJOX-GPSLNCNOSA-N 404.412 -0.741 0 40 HBAB biogenic,in-vitro CC(C)NC(=O)N1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C(C)C 2332242157 LPFUFGWZCSEZQK-IHRRRGAJSA-N 417.532 -0.921 0 40 HBAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 3355155 CUQLZVVVWFFYML-UHFFFAOYSA-N 413.477 -0.038 0 40 HBAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(c2ncccn2)CC1 9255826 URJAZPALEYYBAL-UHFFFAOYSA-N 413.482 -0.014 0 40 HBAB CC(=O)N1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)CC1 11905929 DYZCDCAZXLUZCX-UHFFFAOYSA-N 415.493 -0.086 0 40 HBAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CC(=O)NC3CC3)CC1)n2C 22801969 YTEJARVUFRTSIZ-UHFFFAOYSA-N 417.514 -0.380 0 40 HBAB Cc1ccc(S(=O)(=O)[C@H](O)[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1 71618134 WPXQVADJANHFII-IJNPPISZSA-N 421.435 -0.872 0 40 HBAB O=C(O)c1ccc(Cl)c(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575426209 OQSKNJVAFWMOHR-GHMZBOCLSA-N 412.873 -0.936 0 40 HBAB O=C1COC(=O)N1CC1CN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)C1 575616133 JOYALZGTOZLJGY-UHFFFAOYSA-N 407.404 -0.061 0 40 HBAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 3959885 ULXDFYDZZFYGIY-ADGXKJENSA-N 409.355 -0.974 0 40 HBAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1 96231629 QTYFGVOMYDUATA-ZFWWWQNUSA-N 409.464 -0.149 0 40 HBAB CC1(C)NC(=O)N(CCC(=O)N2CCC([C@@H]3NC(=O)N[C@H]4OCC[C@H]43)CC2)C1=O 257302952 SFCQXANCWMIPFC-QEJZJMRPSA-N 407.471 -0.011 0 40 HBAB C/C(=C\C=C\C[C@H](C)[C@@H](CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O 514288200 WHRWRZSKZMYJOX-HHJAAICRSA-N 404.412 -0.741 0 40 HBAB biogenic,in-vitro C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O 13813132 FPUXKXIZEIDQKW-SGJVHJQESA-N 408.403 -0.340 0 40 HBAB endogenous,in-man CN(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)CC1 96345104 NWRABGKUWSJLJU-CYBMUJFWSA-N 420.495 -0.134 0 40 HBAB O=C(CN1C(=O)CNC1=O)NCc1ccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)cc1 257269237 MPDRRFQDKMYUPW-JQFCIGGWSA-N 401.423 -0.039 0 40 HBAB O=c1n(C[C@@H](O)CN2CCOCC2)c2ccccc2n1C[C@H](O)CN1CCOCC1 13804055 PFYCPZAAPGXJLH-HDICACEKSA-N 420.510 -0.811 0 40 HBAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 21999942 ULXDFYDZZFYGIY-JDTTZNEISA-N 409.355 -0.974 0 40 HBAB COCn1[nH]cnc1=NCCN1C(=O)[C@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12 524732333 MSPMGKVQFNPTPB-ZUEVXXBESA-N 400.439 -0.058 0 40 HBAB O=S1(=O)C[C@@H](O)[C@@H](N(CCO)S(=O)(=O)c2ccc(Br)cc2)C1 575424241 UFIHQQGJLAFJBT-NWDGAFQWSA-N 414.299 -0.410 0 40 HBAB O=C(C1CN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)C1)N1CCCCC1 585290857 GNEPXXBDWZHYEX-QUCCMNQESA-N 423.535 -0.273 0 40 HBAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1 2638140 WTNHGANYVLQYHD-UHFFFAOYSA-N 424.435 -0.111 0 40 HBAB CS(=O)(=O)N1CCN(CCNC(=O)COCc2nc(-c3ccncc3)no2)CC1 96182022 JBDXYDAWBVODOS-UHFFFAOYSA-N 424.483 -0.658 0 40 HBAB O=C(O)CCCNC(=O)COc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 888088058 RZVLFEVSXBBCIP-LLVKDONJSA-N 417.374 -0.552 0 40 HBAB O=C1COc2c(cccc2NC(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)N1 573948240 KDECWHPZQBZCLQ-UHFFFAOYSA-N 415.406 -0.157 0 40 HBAB Cc1noc(CCNC(=O)CCNS(=O)(=O)c2ccc3nc(O)nc(O)c3c2)n1 2087114259 ALUGLTDXICZNNP-UHFFFAOYSA-N 422.423 -0.240 0 40 HBAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(c2ncccn2)CC1 12993554 MGSUFGPFCZUVRI-ZDUSSCGKSA-N 406.468 -0.709 0 40 HBAB CN1CCN(C(=O)c2ccc([C@@H]3CCCN3C(=O)CNS(C)(=O)=O)nc2)CC1 19708209 RHKBYCXGWIVETL-INIZCTEOSA-N 409.512 -0.318 0 40 HBAB CN(C)C(=O)CN1CCN(C)C2(CCN(C(=O)c3cccc(=O)n3C)CC2)C1=O 1565548365 BEGLDDOFCRAYDS-UHFFFAOYSA-N 403.483 -0.778 0 40 HBAB C[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC(N)=O 2726000 HPHBSDZOVWQSFW-NTYUQYKDSA-N 411.436 -0.153 0 40 HBAB CCOC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OCC)n(C)c1=O 17440326 FBDHYQAHEQBWPF-UHFFFAOYSA-N 417.216 -0.215 0 40 HBAB COCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F 57681228 JBTQSZDEMYNLAX-UHFFFAOYSA-N 418.429 -0.204 0 40 HBAB O=C(O)CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc2cccnc12 575426673 YCBVODWGZHJYIK-NEPJUHHUSA-N 400.434 -0.532 0 40 HBAB COc1ccc(S(=O)(=O)N2CC(NC(=O)c3nnn4cc(C)nc(O)c34)C2)cc1 1567094034 TYCZNUSVTBDHKK-UHFFFAOYSA-N 418.435 -0.050 0 40 HBAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2)C1=O 19796708 MXEARSCNPRPVBI-CYBMUJFWSA-N 417.509 -0.390 0 40 HBAB Cn1c(N)c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)n(C)c1=O 21847523 GDSGEHFVOSKHJY-UHFFFAOYSA-N 415.450 -0.605 0 40 HBAB COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5cnc[nH]5)C[C@@H]4C3)ncnc21 1888930515 UOKHDPXFTVAQLA-STQMWFEESA-N 418.483 -0.047 0 40 HBAB Cc1nn(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C 8727532 OEWSDUQJGPLGHW-CQSZACIVSA-N 418.541 -0.072 0 40 HBAB COCCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20567177 RMMJLMWNKADNFU-NFWAQSGPSA-N 404.398 -0.542 0 40 HBAB Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)c1 20638877 NBJKWIKASRKRGG-KRWDZBQOSA-N 401.467 -0.575 0 40 HBAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)CN1CCOCC1 78875744 CHJODZLOSYZINI-WCQYABFASA-N 418.541 -0.265 0 40 HBAB CC(C)(C)CN1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C1CC1 2332242053 AKFKNRKRLNXIBF-KKUMJFAQSA-N 400.545 -0.238 0 40 HBAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)Cn1ccc(=O)[nH]c1=O 5324454 JMUUYLCAVUYVDV-UHFFFAOYSA-N 408.798 -0.170 0 40 HBAB COc1ccc(OC)c(S(=O)(=O)N(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)c1 575422649 NVDQBTWRKLOOCV-NWDGAFQWSA-N 409.482 -0.765 0 40 HBAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 575426520 UVWRPZDIGFRKBO-MNOVXSKESA-N 413.857 -0.821 0 40 HBAB Cc1ccccc1CC(=O)N[C@@H]1CO[C@H](Cn2cc(C)c(O)nc2=O)[C@@H](O)[C@H]1O 1615116609 CEELYEYWWOITSJ-XYVMCAHJSA-N 403.435 -0.586 0 40 HBAB CC1(C)CC2(CC3(C1)S(=O)(=O)CCS3(=O)=O)S(=O)(=O)CCS2(=O)=O 1627340 OYMULRJUZZIIOQ-UHFFFAOYSA-N 420.552 -0.725 0 40 HBAB CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCCO2 13004804 RSJYCLOUTNFVRX-GFCCVEGCSA-N 418.493 -0.228 0 40 HBAB C[C@H]1CN(C2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)C[C@H](C)O1 40135476 XBKAJFJCVSOLCS-STQMWFEESA-N 400.501 -0.654 0 40 HBAB CNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O 9120277 JZGDXFAVKGMKBT-AUTRQRHGSA-N 405.404 -0.759 0 40 HBAB CN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1 9575562 SIFPWKGWJWUPPG-KZULUSFZSA-N 407.448 -0.138 0 40 HBAB COc1ccc(C(=O)NC[C@@H](O)CN2CCOCC2)cc1S(=O)(=O)NC(C)C 32802936 IWWLKBSXRUBONX-OAHLLOKOSA-N 415.512 -0.195 0 40 HBAB Nc1nc(O)c2nc(NOCc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 253614320 BTCJLKIHUKUMAR-SDBHATRESA-N 404.383 -0.731 0 40 HBAB CC(=O)N1CCCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccsc3)[C@H]2O)CC1 514289662 XYRUHLBISGEGGD-HRCADAONSA-N 403.526 -0.291 0 40 HBAB biogenic,in-vitro COc1ccc(CN2CCO[C@@]3(CO[C@@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)cc1 2056226147 LMZFLFMYZXMBSL-IEBWSBKVSA-N 410.492 -0.032 0 40 HBAB O=C(Nc1ccc(-n2cnnn2)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12790779 IBPDROXFXMKSPA-CYBMUJFWSA-N 403.424 -0.234 0 40 HBAB O=c1c2ccccc2nnn1C1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 72347167 NQDNVEBMCOAZHW-CYBMUJFWSA-N 412.493 -0.055 0 40 HBAB CNC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1 95966247 PVURIRZMWAFLBT-INIZCTEOSA-N 400.545 -0.692 0 40 HBAB COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12C(=O)N(CC(N)=O)c1ccccc12 9189951 BGQCFCUNCZHVQZ-OAQYLSRUSA-N 424.413 -0.453 0 40 HBAB O=C(c1cn(Cc2cccc(F)c2)nn1)N1CC(S(=O)(=O)N2CCOCC2)C1 95999289 PLZIFPTYHCURQL-UHFFFAOYSA-N 409.443 -0.048 0 40 HBAB Cn1c(=O)c2cc(C(=O)N3CCCN(C[C@H]4CCCO4)CC3)cnc2n(C)c1=O 625188503 IMPNKDHKOHMJFD-OAHLLOKOSA-N 401.467 -0.041 0 40 HBAB 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COCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)cc1 9576441 CHIGSCQKZNPHJG-HNNXBMFYSA-N 415.468 -0.689 0 40 HBAB COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238760902 RNWHJIWNYIOZFG-BEDFBCNSSA-N 410.419 -0.452 0 40 HBAB biogenic,in-vitro NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426331 RBPALUDYXIRUGJ-WDEREUQCSA-N 412.873 -0.855 0 40 HBAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](C)[C@H]2C(=O)OC 104245771 MRGZUAQTUKEBIR-DLTUONGUSA-N 400.380 -0.260 0 40 HBAB Cn1c(=O)c2c(nc(NCCO)n2C[C@H](O)COc2ccccc2Cl)n(C)c1=O 23115203 KTPMFBUISAYHKV-NSHDSACASA-N 423.857 -0.069 0 40 HBAB C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCCN1CCOCC1 25107630 IKHSWQZFZZDURW-CQSZACIVSA-N 401.467 -0.191 0 40 HBAB Cc1ccc([C@@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)N2CCOCC2)o1 25245810 FKMZEAQJOWOMOI-CYBMUJFWSA-N 412.468 -0.663 0 40 HBAB CCN(CC)C(=O)CN1CCCN(C(=O)Cn2cnc3c(cnn3C)c2=O)CC1 29028109 FZXQKLBSUZUPAZ-UHFFFAOYSA-N 403.487 -0.467 0 40 HBAB COc1ccc(S(=O)(=O)N2C[C@@H]3OCCN(S(=O)(=O)N(C)C)[C@@H]3C2)cc1 96248733 KFZIATNXTNMVFF-CABCVRRESA-N 405.498 -0.425 0 40 HBAB CN1C(=O)C(C(c2ccccc2O)C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)N(C)C1=O 16188963 DDHYQNIQLJGRTI-UHFFFAOYSA-N 416.390 -0.191 0 40 HBAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@H]1CCS(=O)(=O)C1 102401220 PEKKJHXJLWPPPZ-RWMBFGLXSA-N 400.453 -0.602 0 40 HBAB CN1CCN(CC(=O)N2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)CC1=O 95960981 LZCNDOOCIRJTGL-UHFFFAOYSA-N 415.560 -0.586 0 40 HBAB C[C@H]1CN(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ncccn3)CC2)C[C@@H](C)O1 106627552 SYJKVNJXAVLVDI-QLFBSQMISA-N 412.516 -0.225 0 40 HBAB Cc1cccc(OC[C@H](O)Cn2c(NCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)c1 9292716 WRCLWBDRDWHQEV-GFCCVEGCSA-N 417.422 -0.321 0 40 HBAB Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CCN2CCOCC2)n(C)c1=O 20590162 FJJJEXDBMYMEHE-UHFFFAOYSA-N 403.487 -0.012 0 40 HBAB COCCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 247829232 GYFQSWKDJHXCSE-JQZVDIJISA-N 420.853 -0.028 0 40 HBAB COCCN1C(=O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C12CCOCC2 1772595528 CZPHKSSGFYJWNE-CQSZACIVSA-N 413.500 -0.910 0 40 HBAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(O)nc2=O)[C@@H](O)[C@@H]1O 257220352 DKMOWHKAHIUKQF-DMTCVQMQSA-N 401.391 -0.480 0 40 HBAB CC(=O)NC[C@]1(O)CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O 257314815 UYORGHFHCJEICJ-TZIWHRDSSA-N 421.494 -0.642 0 40 HBAB CN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O 1259272498 XJZJFLWNQGEREP-MRXNPFEDSA-N 405.542 -0.316 0 40 HBAB COc1cccc(CN2C[C@@H]3C[C@H](NC(C)=O)CN3C(=O)[C@@H]2CNC(=O)C2CC2)n1 2332242004 JYZQPRHXWUJDAW-BZSNNMDCSA-N 415.494 -0.094 0 40 HBAB CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccncc1 2332242168 MYYPDDWREJNVQE-ULQDDVLXSA-N 423.539 -0.443 0 40 HBAB Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H](O)COc2ccccc2)n(C)c1=O 2425145 WEWSLVLECUNWOT-AWEZNQCLSA-N 415.450 -0.290 0 40 HBAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 4825797 NIKKBQIEDMSCKO-GFCCVEGCSA-N 411.418 -0.045 0 40 HBAB COCCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 16024702 PDGSHFYEXOKJPC-IPJQRFBASA-N 420.853 -0.028 0 40 HBAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3374151 VVDYBEFEJXWEOY-UKTHLTGXSA-N 400.391 -0.431 0 40 HBAB C[C@H]1CCCN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)C1 26824135 IZAZSCYZXBCKRC-HRCADAONSA-N 424.589 -0.065 0 40 HBAB O=C1N[C@H]2OCC[C@H]2[C@H](C2CCN(C(=O)CNC(=O)c3cncc(O)c3)CC2)N1 257307067 SXBVEICSBKUGRS-ZVZYQTTQSA-N 403.439 -0.200 0 40 HBAB Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 5944175 YUEFCBIQEYHRCS-UHFFFAOYSA-N 402.407 -0.561 0 40 HBAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCC2=O)cc1 12882694 WIXWBDBXOAEQNS-UHFFFAOYSA-N 411.436 -0.042 0 40 HBAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C(C)=O)CC2)cc1 13371646 UIYDNJNUDHJKSE-IRXDYDNUSA-N 416.521 -0.201 0 40 HBAB Cn1c(-c2ccccn2)nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c1=O 38533312 REHXONNWNRVLTQ-UHFFFAOYSA-N 408.484 -0.568 0 40 HBAB O=S1(=O)CC[C@@H](N(C[C@H](O)CO)S(=O)(=O)c2cccc3cccnc23)C1 575426397 SMRJMRIKBKUUBA-KGLIPLIRSA-N 400.478 -0.234 0 40 HBAB NC(=O)[C@H]1C[C@@H](O)CN1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8826415 AWVXRQWLDAFBNX-TZMCWYRMSA-N 414.509 -0.675 0 40 HBAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCC(C(N)=O)CC3)cc2)C1=O 11904945 JMOAAYLREYBTLK-LLVKDONJSA-N 415.493 -0.115 0 40 HBAB O=C(CN1CCN(CC(=O)NC2CC2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 22925435 IMCQTVYHODXBTF-UHFFFAOYSA-N 403.439 -0.040 0 40 HBAB CCCNC(=O)CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 58166970 KORYEUUOPOJWSY-UHFFFAOYSA-N 401.467 -0.182 0 40 HBAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N([C@H]1CS(=O)(=O)C[C@H]1O)N(C)C 575426342 RKWHJOMRPUOZLL-QWHCGFSZSA-N 421.497 -0.721 0 40 HBAB COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1C(N)=O 1775965829 LGMSDAZCVNEQQT-UHFFFAOYSA-N 409.399 -0.239 0 40 HBAB NC(=O)[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)nnn2O)c1ccccc1 26219529 PIHUDDFGJDBQDK-HNNXBMFYSA-N 405.392 -0.283 0 40 HBAB CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@@H]3C[C@H]12 200112491 MTCQOMXDZUULRV-XGKBUVFBSA-N 414.414 -0.036 0 40 HBAB O=C1C[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@H]3CNC(=O)C3)N2Cc2ccccc2)CN1 577550096 MQSZRRNSJSNXJB-VQHPVUNQSA-N 413.478 -0.971 0 40 HBAB COCCNC(=O)CN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 32908944 UREPUYPHKHLWCG-UHFFFAOYSA-N 418.546 -0.043 0 40 HBAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(Nc2cccnn2)C1 585148868 KCMAVBZGZYXPFX-UHFFFAOYSA-N 403.464 0.434 0 40 HBAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1)c1ccco1 20465067 NAUHKSCVMVEREO-LTIDMASMSA-N 403.439 -0.889 0 40 HBAB biogenic,in-vitro O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 32904900 SNKZWYSBNILNMA-UHFFFAOYSA-N 415.450 -0.152 0 40 HBAB NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426329 RBPALUDYXIRUGJ-MNOVXSKESA-N 412.873 -0.855 0 40 HBAB CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)CC1 20803022 IIUAQXJGHCMKJH-SFHVURJKSA-N 417.510 -0.012 0 40 HBAB CCOC(=O)C1=C(CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)NC(=O)NC1 32777868 YJMPGMIRFXYADL-VIFPVBQESA-N 415.497 -0.061 0 40 HBAB COC(=O)/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c(OC)c1 49942593 IFWVVCRXMWYOSY-ADBHQHQMSA-N 411.407 -0.796 0 40 HBAB CCC[C@@H]1CN(C(=O)CN2CCCNC2=O)CCN1C(=O)CN1CCCNC1=O 532143910 HBSXSJDLHDDOKD-OAHLLOKOSA-N 408.503 -0.344 0 40 HBAB C[C@@H]1CN(c2ccc(S(N)(=O)=O)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 10105206 LVZLKSDQUJEQCI-SNVBAGLBSA-N 404.452 -0.131 0 40 HBAB Cc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 13810688 UIJZHVBEQKOAJS-AWEZNQCLSA-N 414.466 -0.419 0 40 HBAB CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 57279472 JDOPMAFYBYGRRB-LLVKDONJSA-N 401.470 -0.166 0 40 HBAB COc1ccc(S(=O)(=O)N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1Cl 95461864 YGPXOMPTEVKQLX-UONOGXRCSA-N 424.928 -0.187 0 40 HBAB CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)CN12 514290022 RHSQYBQVRTXLTB-DLBZAZTESA-N 401.467 -0.920 0 40 HBAB biogenic,in-vitro 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O=C([C@@H]1Nc2ccccc2S(=O)(=O)N1)N1CCO[C@]2(CCS(=O)(=O)C2)C1 1163171204 ZNROVNGYODOOFB-UKRRQHHQSA-N 401.466 -0.867 0 40 HBAB COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5cnc[nH]5)C[C@H]4C3)ncnc21 1888930513 UOKHDPXFTVAQLA-BETUJISGSA-N 418.483 -0.047 0 40 HBAB O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1ncccn1 9874763 NBKNUZVQDYUHNP-TZMCWYRMSA-N 424.410 -0.079 0 40 HBAB CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@@H](OC)C[C@@](O)([C@@]5(O)[C@H]6O)[C@](O)(C[C@H]23)[C@H]14 100392898 SAENAALZZONVML-NANGWDTGSA-N 409.523 -0.520 0 40 HBAB biogenic,in-vitro Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)O)n(CCc3ccccc3)c2n(C)c1=O 33274169 IGWVOMZCVLQIMZ-UHFFFAOYSA-N 420.447 -0.075 0 40 HBAB O=C(CCS(=O)(=O)C1CCCC1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 40120550 UKZOXSSQDCIBAY-UHFFFAOYSA-N 415.512 -0.737 0 40 HBAB CS(=O)(=O)N1CCN(C(=O)C[C@@H]2N=C(O)N(CCc3ccccc3)C2=O)CC1 95473787 FFPJGTUIKYGGEG-HNNXBMFYSA-N 408.480 -0.152 0 40 HBAB COc1cc(OC)c2c(C)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1 9306531 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0 40 HBAB Cn1ccnc1C(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21 2037977733 ADQPHJIATQMRTH-MHDGFBEUSA-N 405.411 -0.428 0 40 HBAB CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)CC1 12029340 YHRLXUNXZRAUAF-MRXNPFEDSA-N 414.505 -0.048 0 40 HBAB NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 16428739 PTTULQXMLFJIMW-UHFFFAOYSA-N 411.480 -0.190 0 40 HBAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC[C@@H]1CCCO1 22228406 AZHFMSZQCCLVSD-HNNXBMFYSA-N 411.480 -0.381 0 40 HBAB Cc1cc(N2CCOCC2)nc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1 1889096256 OKMYTDGHSYDUIO-UHFFFAOYSA-N 401.471 -0.654 0 40 HBAB O=C([C@@H]1Nc2ccccc2S(=O)(=O)N1)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 1163171203 ZNROVNGYODOOFB-HIFRSBDPSA-N 401.466 -0.867 0 40 HBAB C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5C[C@@H](C(C)(C)C)[C@@]36[C@H](O)C(=O)O[C@H]6O[C@]4(C(=O)O5)[C@]21O 1529054349 FPUXKXIZEIDQKW-IHLDPJLASA-N 408.403 -0.340 0 40 HBAB NC(=O)c1nn(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c(=O)c2ccccc12 9336490 UAFYJAGGAKHIDY-OAHLLOKOSA-N 407.386 -0.225 0 40 HBAB O=C(Cn1cnnn1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9983555 FCPVNVOYTLLWKT-UHFFFAOYSA-N 408.440 -0.633 0 40 HBAB COC(=O)c1nccnc1C(=O)C1=NN[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 12653996 NKIFYPGPDSVRTO-WCQYABFASA-N 409.358 -0.028 0 40 HBAB biogenic C[C@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CCOCC1 19819038 YOOMITMHIDVFOF-CYBMUJFWSA-N 417.509 -0.248 0 40 HBAB COCCn1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22852653 AGMGKAVPWNHTCT-UHFFFAOYSA-N 404.471 -0.255 0 40 HBAB COc1c2ccoc2cc2oc(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(=O)c12 4897163 SJRACCTZSAUMGO-NCOUIZKXSA-N 408.359 -0.136 0 40 HBAB NC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9329691 ZZAPZXRMBSSRCE-CVEARBPZSA-N 424.413 -0.082 0 40 HBAB biogenic O=C(Cn1ccccc1=O)N1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1 1565549356 QAFUZNXBOWPAKV-UZLBHIALSA-N 400.435 -0.118 0 40 HBAB Cc1ccc(OC[C@H](O)Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1 12232302 BXCYLCQHUHOXRI-CQSZACIVSA-N 417.466 -0.024 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CS(=O)(=O)c1ccc(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 22932234 NCLPZFKZURLUTH-HNNXBMFYSA-N 415.537 -0.167 0 40 HBAB O=CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2Cl)CC1 35771258 AIMYCGCDBIXHNZ-INIZCTEOSA-N 421.885 -0.230 0 40 HBAB O=C(COc1ccccc1)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 38967521 CSOYVKQCJFQSMZ-OUCADQQQSA-N 401.379 -0.222 0 40 HBAB COc1cccc(COCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1 40107332 BGPHKXBGPFKJGD-UHFFFAOYSA-N 405.451 -0.259 0 40 HBAB CC(=O)N1CCN([C@H]2CCN(C(=O)Cn3nnc4ccccc43)CC[C@@H]2O)CC1 257327780 XCSATQZOSPSPFG-OALUTQOASA-N 400.483 -0.053 0 40 HBAB OC[C@@H]1O[C@H](Oc2c[nH]c3ccc(I)cc23)[C@@H](O)[C@H](O)[C@@H]1O 2569719 XNKCQUZRJVDUFR-ZSLBOAEBSA-N 421.187 -0.049 0 40 HBAB CCc1cccc(OC[C@@H](O)Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)c1 7425517 BDMFAKMRCAVRQF-AWEZNQCLSA-N 417.466 -0.160 0 40 HBAB NC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccc4c(c3)OCO4)[C@H]3CO[C@@H]2O3)CC1 12529669 BHGAIEVMNXRZBY-YFYQMDMQSA-N 405.451 -0.445 0 40 HBAB biogenic,in-vitro O=CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2)CC1 19818646 GMTMLNGERBRMJQ-INIZCTEOSA-N 421.885 -0.230 0 40 HBAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575426519 UVWRPZDIGFRKBO-GHMZBOCLSA-N 413.857 -0.821 0 40 HBAB O=C1OCCOC(=O)N2CCN(CC2)C(=O)OCCOC(=O)N2CCN1CC2 4801942 IICJYURKYIKIDO-UHFFFAOYSA-N 400.388 -0.218 0 40 HBAB Cn1c(=O)c2c(ncn2Cc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C)c1=O 23273335 YGMCWMKCZLVTCG-UHFFFAOYSA-N 419.463 -0.497 0 40 HBAB Cc1c(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC4(CC3)OCCO4)=C2)cnn1C 12155152 UHKJRWGBOFXJBE-UHFFFAOYSA-N 409.468 -0.043 0 40 HBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 23249331 CBOOIPIMOTUPHL-HXUWFJFHSA-N 422.530 -0.242 0 40 HBAB Cn1nc(N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)ccc1=O 77100964 FZTAGJFESHGGLL-CQSZACIVSA-N 405.480 -0.040 0 40 HBAB Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1 95472959 WZAOMRAUNUQDIA-UHFFFAOYSA-N 400.501 -1.000 0 40 HBAB COc1ccc([C@H](c2n(CCO)c(C)c(C)[n+]2[O-])C2C(=O)NC(=O)NC2=O)cc1O 524734444 FLDMCYQIDNWEGO-AWEZNQCLSA-N 418.406 -0.441 0 40 HBAB Cc1ccc(OC[C@H](O)Cn2c(NCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1 9290850 QONVLBPOVIGRQX-GFCCVEGCSA-N 417.422 -0.321 0 40 HBAB Cc1ccc2nc(COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc(=O)n2c1 9468676 DYTBGMLVOFGHBQ-UHFFFAOYSA-N 410.390 -0.507 0 40 HBAB Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)NC4CCC4)[C@@H](O)[C@H]3O2)cn1 225517565 XYNVSVIQFVFCHA-GRLWTPEZSA-N 407.471 -0.436 0 40 HBAB biogenic,in-vitro COC(=O)c1ccc2ccccc2c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O 4129506 XMJHZTRWQLYYPD-VMNRDUPSSA-N 405.403 -0.051 0 40 HBAB COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 9544285 NAWKNXZQUMMWBY-LBPRGKRZSA-N 414.436 -0.720 0 40 HBAB CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O)N(C)C1 263583628 OJMMVQQUTAEWLP-BGOXWTGISA-N 406.545 -0.857 0 40 HBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(F)ccc2F)n(C)c1=O 4825736 VIKNZTBUBWAZQJ-UHFFFAOYSA-N 407.333 -0.106 0 40 HBAB CCOC(=O)Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)cn23)n(C)c1=O 22514776 ZZFRYGCHULMVRH-UHFFFAOYSA-N 418.454 -0.647 0 40 HBAB NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Br)cc1 575423213 OQULTRVOYOEHBX-VXGBXAGGSA-N 413.315 -0.444 0 40 HBAB O=S1(=O)CC[C@@H](N(C[C@@H](O)CO)S(=O)(=O)c2cccc3cccnc23)C1 575426399 SMRJMRIKBKUUBA-ZIAGYGMSSA-N 400.478 -0.234 0 40 HBAB Cc1ccc(OC[C@H](O)Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1 12232297 WDRSZEDJLXTVKI-CYBMUJFWSA-N 403.439 -0.414 0 40 HBAB CC(C)(C)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1=O 19654931 XPZHTYXNEKJXDS-AWEZNQCLSA-N 402.517 -0.645 0 40 HBAB O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 33913484 AFHJQYHRLPMKHU-LRHINVFKSA-N 418.398 -0.891 0 40 HBAB O=c1c2ccccc2nnn1C1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 72347168 NQDNVEBMCOAZHW-ZDUSSCGKSA-N 412.493 -0.055 0 40 HBAB O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1 4271418 VPDQNVQUTILSAU-INIZCTEOSA-N 404.448 -0.139 0 40 HBAB 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419.434 -0.425 0 40 HBAB CC(C)(O)[C@@H]1Oc2cc3oc(=O)ccc3cc2[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31163748 HGHSJJSYVZPIAW-ONEHALKGSA-N 424.402 -0.818 0 40 HBAB biogenic,in-vitro CN(C(=O)OC(C)(C)C)[C@H]1C[C@H](O)[C@@](O)(CN2CCC(C(N)=O)CC2)[C@H](O)C1 257333558 YCBKBQWWECNJFL-LMYXDKKISA-N 401.504 -0.334 0 40 HBAB CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)[C@H]1CCS(=O)(=O)C1 12880491 YJWIHEZCHFKDJC-LBPRGKRZSA-N 405.498 -0.695 0 40 HBAB O=C(CCN1CCN(C(=O)CN2CCOCC2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 21433938 BHYFGGVOCOOWAH-UHFFFAOYSA-N 416.482 -0.339 0 40 HBAB Cc1nc(N)nc(C)c1CC(=O)N1CCOC[C@](O)(CNC(=O)c2cscn2)C1 257299173 RPABJLDAHJSSGA-SFHVURJKSA-N 420.495 -0.305 0 40 HBAB O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O)[C@@H]1CCCN1C(=O)OCc1ccccc1 4061554 XWRDYAXBPAPLJE-AIVZJVSBSA-N 411.407 -0.869 0 40 HBAB C[C@H](O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)O 49181820 JMRJLJOBHHWYIV-ZPYKYEBLSA-N 414.411 -0.941 0 40 HBAB biogenic,in-vitro 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Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCN(c3cnccn3)CC2)n(C)c1=O 48355869 KHIXUDVLCIULLG-UHFFFAOYSA-N 418.845 -0.774 0 40 HBAB O=C(NCc1ccc(-n2cncn2)nc1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 46988290 LYIGMWRDADOSOI-KBPBESRZSA-N 404.452 -0.686 0 40 HBAB O=C(NCC(=O)N1CCOCC1)[C@@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96192204 BVSPHJPXMAIGDJ-LLVKDONJSA-N 403.361 -0.227 0 40 HBAB NC(=O)C1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 8991501 QJKPYZGYGBGFHZ-INIZCTEOSA-N 401.467 -0.461 0 40 HBAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(CC(=O)N2CCCC2)CC1 21865784 UXMDFQXUQDNRHK-HNNXBMFYSA-N 423.539 -0.099 0 40 HBAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@H](O)CN2CCOCC2)C1=O 40018184 FUHKRCGRQRBSIQ-CRAIPNDOSA-N 401.427 -0.878 0 40 HBAB O=C(C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)N1CCOCC1 40158394 OVURPGIBBZZROX-UHFFFAOYSA-N 407.452 -0.745 0 40 HBAB CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1ccccc1)C2 514289488 MKPQCXZFJZBYQW-QZTJIDSGSA-N 400.479 -0.315 0 40 HBAB biogenic,in-vitro O=c1[nH]c2ccc(S(=O)(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2[nH]1 23702777 PNKVKNPXAIXKID-LLVKDONJSA-N 400.482 -0.650 0 40 HBAB COCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 57681209 BLZLIMPFAGVHEI-UHFFFAOYSA-N 400.439 -0.344 0 40 HBAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCCO)cc1 260725548 XYDUKVUXWNWWFI-CYBMUJFWSA-N 401.485 -0.588 0 40 HBAB O=C(N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1)c1cccc(F)c1 1549161901 PVGXUIYMVWCJCY-RCCFBDPRSA-N 405.430 -0.192 0 40 HBAB COc1ccccc1CC(=O)N[C@@H]1CO[C@H](Cn2cc(C)c(O)nc2=O)[C@@H](O)[C@H]1O 1615156960 YWEFQQSSYIDFEF-LFVTVUPYSA-N 419.434 -0.886 0 40 HBAB CS(=O)(=O)N[C@H]1C[C@H]2CN(Cc3cccnc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242273 YAVUTMYFXJZUQV-ULQDDVLXSA-N 421.523 -0.689 0 40 HBAB N[C@@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=O)O)C(=O)O 4962338 BNCZVMRBYISWMD-QWHCGFSZSA-N 415.443 -0.063 0 40 HBAB C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NCc1cc(=O)n(C)c(=O)n1C 8991178 HXUDSRVBDWWFET-NSHDSACASA-N 411.459 -0.880 0 40 HBAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(N2CCOCC2)ccc1=O 71285597 LNWXNWZSDGEZBI-INIZCTEOSA-N 400.435 -0.020 0 40 HBAB Cn1c(=O)c2c(ncn2CC(=O)N2CC[C@@H](COc3ccc(F)cn3)C2)n(C)c1=O 1889213053 IGQYQTYLFPQWFI-GFCCVEGCSA-N 416.413 -0.105 0 40 HBAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCS(=O)(=O)C1 3606113 AQWBVTZMXACNSF-IUODEOHRSA-N 404.448 -0.066 0 40 HBAB COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140252 LLCDEXLCYXUBFU-CQSZACIVSA-N 421.422 -0.419 0 40 HBAB C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1ccc(N)nc1=O 257303575 SHTKDEZLNQUVDZ-VCBZYWHSSA-N 422.530 -0.645 0 40 HBAB CCOC(=O)[C@@H]1CSCCN1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 97674833 NIRYYJKRSGRDJI-HNNXBMFYSA-N 415.537 -0.027 0 40 HBAB Cn1c(COCC(=O)N[C@@H]2CCC[C@@H](N3CCNC(=O)C3)[C@@H]2O)nc2ccccc21 257324212 WNRZQJQYYWRMGA-QLVMHMETSA-N 415.494 -0.080 0 40 HBAB O=C([C@H]1CCOC1)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12 2055794333 KZSXKNKVFVGLID-HOTGVXAUSA-N 404.467 -0.005 0 40 HBAB CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O 5249436 PCWVNHHXSDHRDP-PMPSAXMXSA-N 420.367 -0.203 0 40 HBAB CNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1 29089045 YTKVNFDLXANVFZ-UHFFFAOYSA-N 410.496 -0.789 0 40 HBAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](C)CN2CCOCC2)c1 48290044 JBKJPRCFJKKYEE-OAHLLOKOSA-N 414.528 -0.284 0 40 HBAB COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O 257243236 IFZLUKFEUWCVDV-NQIIRXRSSA-N 421.494 -0.642 0 40 HBAB CCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)cnn1C 584577921 BRURJWTXXMVBLZ-UHFFFAOYSA-N 414.400 -0.086 0 40 HBAB COCCCN(C(=O)CN1CSCC1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9050810 VKZMXJRTVJMXLG-UHFFFAOYSA-N 413.500 -0.323 0 40 HBAB O=C(Nc1cccc(-n2cnnn2)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12898664 FQPWRZMMRHKGCL-CYBMUJFWSA-N 403.424 -0.234 0 40 HBAB COCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 16024704 PDGSHFYEXOKJPC-PRKYJLDLSA-N 420.853 -0.028 0 40 HBAB O=C(N[C@H]1CCS(=O)(=O)C1)OCCCCOC(=O)N[C@@H]1CCS(=O)(=O)C1 16661236 CVPJCAWGMRBCTG-TXEJJXNPSA-N 412.486 -0.407 0 40 HBAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCCN(CCO)CCO)cc1 6597054 LFUIEILKWGQWRJ-GOSISDBHSA-N 413.540 -0.059 0 40 HBAB O=C(NCCOc1ccc2c(c1)OCO2)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 40121798 NMPXZNDNVDOOEX-STQMWFEESA-N 410.448 -0.054 0 40 HBAB Cn1c(=O)ccn(CC(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)c1=O 95981117 RXWKZKGZZPZWFD-DLBZAZTESA-N 411.462 -0.738 0 40 HBAB CC(=O)NC1CCN(C[C@]2(O)CCCN(S(=O)(=O)N3CCOCC3)CC2)CC1 257317035 VIBZVEOJYLGYSE-SFHVURJKSA-N 418.560 -0.619 0 40 HBAB Cc1cc(OCC(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)no1 12888170 IMUOPNRFOWSUNV-UHFFFAOYSA-N 411.440 -0.668 0 40 HBAB CCCCn1c(N)c(N(CC)C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c(=O)[nH]c1=O 32675486 PQHHKTRRLAEYOR-IBGZPJMESA-N 420.470 -0.008 0 40 HBAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cn4cccnc4n3)CC2)C[C@@H](C)O1 40153920 DLPQISQMKJNALC-OKILXGFUSA-N 408.484 -0.159 0 40 HBAB NC(=O)[C@@H]1CCCN(CCCNC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1 58277692 KPIJRQIGYOFUIX-CQSZACIVSA-N 413.478 -0.039 0 40 HBAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CN3CCN(C(C)=O)CC3)C2=O)cc1 22057292 BGOVBPJFTDWUGB-LJQANCHMSA-N 403.439 -0.343 0 40 HBAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C)CC1 22917094 VBOWWBCWWCTTIX-UHFFFAOYSA-N 412.512 -0.098 0 40 HBAB O=C1CN(C2CCN(S(=O)(=O)N3CCOCC3)CC2)C(=O)N1CC(F)(F)F 585148521 QZQUAGUKGPECBY-UHFFFAOYSA-N 414.406 -0.146 0 40 HBAB Nc1ncnc2ncn(C[C@H]3OC[C@@H](NC(=O)c4ccc(F)cc4)[C@H](O)[C@@H]3O)c12 2037977991 FLTVDDDBCHDFCX-RJZRQDKASA-N 402.386 -0.533 0 40 HBAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCN(c3ccccn3)CC2)n(C)c1=O 8069161 XBTMXIRQXHCCFP-UHFFFAOYSA-N 417.857 -0.169 0 40 HBAB O=C(c1ccc(N2CCOCC2)cc1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 19660144 KLICUAQOHJMDNK-UHFFFAOYSA-N 424.523 -0.142 0 40 HBAB O=C(NC1CCN(c2ncccn2)CC1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 40108850 BJYKQUSAXUETIX-ZFWWWQNUSA-N 407.496 -0.403 0 40 HBAB 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NCBOSBUUOKUCIJ-MMRRQOENSA-N 404.507 -0.284 0 40 HBAB C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)CCNc3ncccn3)CC2)C[C@@H](C)O1 48231937 IZRAPCIBOLSWGM-HUUCEWRRSA-N 412.516 -0.223 0 40 HBAB Nc1ncn(CC(=O)N2CCN(c3ncc(I)cn3)CC2)n1 1170384349 TWCUFJIJNBHEBU-UHFFFAOYSA-N 414.211 -0.396 0 40 HBAB C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1 25168094 SCCGPRXVWHIWKN-LLVKDONJSA-N 421.479 -0.810 0 40 HBAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccoc3)C2)C1=O 225393985 RUFMEQUDZNGDCO-SJORKVTESA-N 416.478 -0.350 0 40 HBAB biogenic,in-vitro CC(C)CCN1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@@H]1C[C@@H](O)CN12 225394176 OJLJETIRZHYKCS-SJORKVTESA-N 406.527 -0.097 0 40 HBAB biogenic,in-vitro CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 4337074 BIISOOWRVKWQNE-CQSZACIVSA-N 418.903 -0.519 0 40 HBAB CN1CCC(C(=O)N2CCO[C@@H](c3ccc4c(=O)n(C)c(=O)n(C)c4n3)C2)CC1 257318257 VNCXHNOIQSURQZ-MRXNPFEDSA-N 401.467 -0.126 0 40 HBAB COC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(C)cc1)OC 12080776 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NC(=O)C1CCN(C(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1 36007103 IYBYUMPKNXXFIY-GOSISDBHSA-N 416.478 -0.306 0 40 HBAB CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@H]1[C@@](O)(C[C@H]23)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2O 253505245 SAENAALZZONVML-CSLOCKOGSA-N 409.523 -0.520 0 40 HBAB biogenic,in-vitro CN1CCC(N2C[C@@H]3Oc4ccccc4S(=O)(=O)NC[C@H](O)CN(C)[C@@H]3C2)CC1 1534612818 LFDYSMDVTRYEOB-SCTDSRPQSA-N 424.567 -0.203 0 40 HBAB Cc1cccc(OC[C@@H](O)Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1 12232195 MDVYJNKVRBRSNQ-AWEZNQCLSA-N 417.466 -0.024 0 40 HBAB COCCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16022157 GYFQSWKDJHXCSE-IBWPGLOJSA-N 420.853 -0.028 0 40 HBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCS(=O)(=O)N1CCc2ccccc21 41468798 CIIDXTDVVOWCBC-UHFFFAOYSA-N 406.464 -0.187 0 40 HBAB Cc1c(CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc(O)ccc12 2110828 QAAKQZNJWDLTCT-UHFFFAOYSA-N 419.390 -0.827 0 40 HBAB biogenic Nc1nc(SCC(=O)c2ccccc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4705731 DNIXAMDGYCWMEV-XZBIERFOSA-N 417.447 -0.005 0 40 HBAB CCCCn1nc(C(=O)OCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)ccc1=O 32829895 MWOQGUHWDWRJLX-UHFFFAOYSA-N 403.395 -0.150 0 40 HBAB C[C@@H](C(=O)N1CCNC(=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2 72326685 ZYWPBIXRDBTRCT-RNODOKPDSA-N 400.435 -0.136 0 40 HBAB O=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CC(N2C(=O)CNC2=O)C1 390829452 YYCXQYVPTBRDMC-UHFFFAOYSA-N 402.379 -0.604 0 40 HBAB CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O 30218978 VBSXIBGAXGZGHI-UHFFFAOYSA-N 403.439 -0.182 0 40 HBAB CN(C)C(=O)N1CC2(CCN(S(=O)(=O)N(C)C)CC2)[C@]2(CCN(C)C2=O)C1 96144072 NTWSEFIKWWGJEJ-QGZVFWFLSA-N 401.533 -0.279 0 40 HBAB Nc1nc(SCC(=O)c2ccccc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4705728 DNIXAMDGYCWMEV-VYHVBIQSSA-N 417.447 -0.005 0 40 HBAB CNC(=O)NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 58441458 MMLSKPULDAISNW-SNVBAGLBSA-N 415.472 -0.483 0 40 HBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCN(c3ncccn3)CC2)C1 585290987 YTUUBUGZXLUBFQ-MJGOQNOKSA-N 419.507 -0.605 0 40 HBAB CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ncccc1F 2332242212 SBBWJCLLBVJVMH-XEZPLFJOSA-N 413.475 -0.940 0 40 HBAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C 3313385 OARGPTPCMDPDLV-UHFFFAOYSA-N 406.395 -0.172 0 40 HBAB COCC(=O)Nc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 12552014 UVHCSCPMWLSWET-UHFFFAOYSA-N 400.395 -0.343 0 40 HBAB NC(=O)C1(N2CCCCC2)CCN(Cc2c(C(=O)O)nnn2-c2nonc2N)CC1 20572348 ACQUFQVNSJGPHH-UHFFFAOYSA-N 419.446 -0.764 0 40 HBAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CC(N)=O)CC1)n2Cc1ccccc1F 56952717 MNSOQMKUPBOXAX-UHFFFAOYSA-N 415.429 -0.782 0 40 HBAB CN(CC(=O)Nc1cc(=O)n(C)c(=O)n1C)Cc1ccccc1N1CCOCC1 100780770 PPWZJWMTFHHYAJ-UHFFFAOYSA-N 401.467 -0.009 0 40 HBAB C[C@H]1C(=O)O[C@H]2C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O 226554726 FPUXKXIZEIDQKW-LVUNIIQKSA-N 408.403 -0.340 0 40 HBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1 575426441 SYGAZEUFBFZEGV-STQMWFEESA-N 407.466 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CCS(=O)(=O)N1CCN(C(=O)Nc2cnn(CCN3CCOCC3)c2)CC1 72309726 GAQMGSGRGFGDPA-UHFFFAOYSA-N 400.505 -0.286 0 40 HBAB CC(=O)NC1CCN(C[C@@]2(O)CCCN(S(=O)(=O)N3CCOCC3)CC2)CC1 257317034 VIBZVEOJYLGYSE-GOSISDBHSA-N 418.560 -0.619 0 40 HBAB COC(=O)CN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5148223 GYAGPVCDKOZAHJ-UHFFFAOYSA-N 400.370 -0.030 0 40 HBAB C[C@@H](C(=O)N1CCNC(=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2 72326683 ZYWPBIXRDBTRCT-RBZFPXEDSA-N 400.435 -0.136 0 40 HBAB O=C(N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O)c1ccoc1 1615116337 BINAKLOMDLKQBW-DMRZNYOFSA-N 401.375 -0.386 0 40 HBAB CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)c(F)c1 15360494 UGDDNVALPVGNMB-UHFFFAOYSA-N 424.454 -0.063 0 40 HBAB CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O 72347111 RUOFSJFYLUGBQO-DXEZIKHYSA-N 423.473 -0.008 0 40 HBAB C[C@@H]1CN(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ncccn3)CC2)C[C@@H](C)O1 106627547 SYJKVNJXAVLVDI-RBSFLKMASA-N 412.516 -0.225 0 40 HBAB 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418.493 -0.538 0 40 HBAB CCNC(=O)CN(CC)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 20798764 QKTJCRJQAHIMHI-UHFFFAOYSA-N 401.467 -0.182 0 40 HBAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)C(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O 245230143 MLQKDWXECXITPS-IWSXDTNSSA-N 417.411 -0.158 0 40 HBAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(c2ncccn2)CC1 12993553 MGSUFGPFCZUVRI-CYBMUJFWSA-N 406.468 -0.709 0 40 HBAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 16026509 KLXOIGRIWSHALA-YZSUMWKZSA-N 412.446 -0.149 0 40 HBAB biogenic COc1ccc(OC)c(N(CC(=O)NCCN2CCOCC2)S(C)(=O)=O)c1 20567890 TUVQANQXHWHIDS-UHFFFAOYSA-N 401.485 -0.082 0 40 HBAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)cc1 32711793 QDXMGEYZCMPWAE-UHFFFAOYSA-N 408.480 -0.106 0 40 HBAB CN(CC(=O)N1C[C@@H](O)[C@H](n2cc(F)c(O)nc2=O)C1)Cc1nc2ccccc2[nH]1 257295838 RACLKDPGWOUDNW-HUUCEWRRSA-N 416.413 -0.160 0 40 HBAB COc1ccc(S(=O)(=O)NC2=NCN(CCCN3CCN(C)CC3)CN2)cc1 40387170 BQKWGSLCLHQENN-UHFFFAOYSA-N 410.544 -0.213 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402.451 -0.045 0 40 HBAB O=S1(=O)CC[C@H](NN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccccc2)C1 575424497 TUGCJHIJVCJYEF-STQMWFEESA-N 408.523 -0.444 0 40 HBAB CC(=O)OCO[C@@H]1[C@H](COC(C)=O)OCO[C@@H](COC(C)=O)[C@H]1OCOC(C)=O 4428978 MAZKRBGBNOYUSO-MWDXBVQZSA-N 422.383 -0.334 0 40 HBAB O=C1C[C@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@@H]3CNC(=O)C3)N2Cc2ccccc2)CN1 577550095 MQSZRRNSJSNXJB-LUKYLMHMSA-N 413.478 -0.971 0 40 HBAB CC(C)=CCNc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 5439578 DUISZFLWBAPRBR-NFOTXUCKSA-N 415.343 -0.067 0 40 HBAB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NCCN1C(=O)CSC1=O 9515245 HCXYXTTVESQIBA-UHFFFAOYSA-N 404.404 -0.180 0 40 HBAB NC(=O)NCCCC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19078613 OPLDNAHZXTURTJ-UHFFFAOYSA-N 412.497 -0.027 0 40 HBAB C[C@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]21O 2060999577 FPUXKXIZEIDQKW-WRHNENQWSA-N 408.403 -0.340 0 40 HBAB CC[C@@H](C)[C@@H](N)C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1 4566429 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CC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O 2037924046 UQDVLKYCMYRTCV-HMXCVIKNSA-N 407.511 -0.170 0 40 HBAB O=C1CN(c2ccc(NC(=O)Nc3ccc(N4CCNC(=O)C4)nc3)cn2)CCN1 48287300 VCLBVJMFFAEVJC-UHFFFAOYSA-N 410.438 -0.007 0 40 HBAB COC(=O)CCN1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)C[C@@H]1C 95992832 PGEWKHKQLZDSKJ-LBPRGKRZSA-N 403.439 -0.658 0 40 HBAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)N2 98170484 NAXJLTXMYWVWNT-CQSZACIVSA-N 415.425 -0.002 0 40 HBAB O=C(NCc1ccccn1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 9489756 VTVDSQLONNCDGV-ZDUSSCGKSA-N 410.477 -0.077 0 40 HBAB COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O 13030096 FKILZEWCBBOMID-LLVKDONJSA-N 420.465 -0.084 0 40 HBAB CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccc(Cl)cc2)CC1 20465149 SWYSSYXAAPUDJA-LTIDMASMSA-N 419.931 -0.645 0 40 HBAB biogenic,in-vitro CS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)CC1 62022810 ROOZJMPDETYVFR-OAHLLOKOSA-N 419.511 -0.018 0 40 HBAB 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COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 4337062 GOYUOCAKBOAMAR-ZDUSSCGKSA-N 407.395 -0.809 0 40 HBAB COC(=O)C(CC(CC(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)C(=O)OC 8952519 AGUZVZRAPDSWNY-UHFFFAOYSA-N 420.367 -0.977 0 40 HBAB NC(=O)COc1ccc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1 23673417 FZRQWSRYSNEGBK-AWEZNQCLSA-N 410.448 -0.114 0 40 HBAB Cc1ccc(NC(=O)CN(C)S(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1 40073474 KKYXGWFPUPMXFV-UHFFFAOYSA-N 405.498 -0.154 0 40 HBAB CCn1cc([C@@H]2C[C@@H](C(=O)N3CCC(C(N)=O)CC3)N(C)S(=O)(=O)N2)c(C)n1 72335051 BKZFNJDPUVACQT-GJZGRUSLSA-N 412.516 -0.485 0 40 HBAB O=C(CCn1cncn1)NC[C@H]1CN(S(=O)(=O)c2ccccc2)[C@H]2CCN1C2 108455658 AYTOCSKZONTVOE-HOTGVXAUSA-N 404.496 -0.068 0 40 HBAB NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Br)cc1 575423210 OQULTRVOYOEHBX-NWDGAFQWSA-N 413.315 -0.444 0 40 HBAB CS(=O)(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242106 GVFZZHWITSJWNF-BZSNNMDCSA-N 420.535 -0.084 0 40 HBAB 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Cc1nc(N)nc(C)c1CC(=O)N1CCOC[C@@](O)(CNC(=O)c2cscn2)C1 257299172 RPABJLDAHJSSGA-GOSISDBHSA-N 420.495 -0.305 0 40 HBAB COC(=O)[C@H](CO)NS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2 95461842 VTPUKZBDQXIXGT-QMMMGPOBSA-N 409.214 -0.408 0 40 HBAB CC(=O)N[C@@H]1CCN([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)N1 5371841 XFTNSCWVJKZXIS-AALSBFMBSA-N 415.399 -0.985 0 40 HBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(F)cc2F)n(C)c1=O 6371133 LFHUGBXGKKSURM-UHFFFAOYSA-N 407.333 -0.106 0 40 HBAB CCOC(=O)/C(ON)=C(\CC/C(C(=O)OC)=C(/ON)C(=O)OCC)C(=O)OC 104284012 CEYNALJCYYGZFC-HWAYABPNSA-N 404.372 -0.472 0 40 HBAB COCCN1C(=O)[C@H]2CN(S(=O)(=O)c3cnn(C)c3)CCN2C12CCOCC2 1772595514 CIAHEELFCGELPV-OAHLLOKOSA-N 413.500 -0.910 0 40 HBAB Cn1cnc2c1c(=O)n(CC(=O)Nc1nc(CN3CCOCC3)cs1)c(=O)n2C 21128462 MJGSQPUABILORE-UHFFFAOYSA-N 419.467 -0.639 0 40 HBAB COC(=O)c1sc(S(=O)(=O)N2CCN(CCO)CC2)c(C(=O)OC)c1C 25286585 HGCSUMOZBKSGCE-UHFFFAOYSA-N 406.482 -0.072 0 40 HBAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(CC(=O)NC3CC3)CC1)C2=O 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CN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(CC(=O)N2CCCC2)CC3)C1=O 2055796230 WFOJVESDMLULLR-LJQANCHMSA-N 412.556 -0.185 0 40 HBAB CCOCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C 20354959 RHUMIBJBWMERQD-UHFFFAOYSA-N 408.459 -0.266 0 40 HBAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1 31772729 MVZOIRNDWZVWQW-AWEZNQCLSA-N 409.507 -0.332 0 40 HBAB CN1CCN([C@@H](CNc2c(N3CCN(C=O)CC3)c(=O)c2=O)c2ccccc2)CC1 101712128 PVHULNSMQADIDT-SFHVURJKSA-N 411.506 -0.038 0 40 HBAB O=C(O)CC[C@H](NC(=O)c1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c1)C(=O)O 216759510 UJRYRVGDAXBLHL-TXEJJXNPSA-N 424.362 -0.218 0 40 HBAB O=S1(=O)CC[C@H](N(N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccccc2)C1 575424228 TUGCJHIJVCJYEF-OLZOCXBDSA-N 408.523 -0.444 0 40 HBAB Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c(=O)[nH]1 3871269 YUFCOOWNNHGGOD-VCAJRUBLSA-N 424.104 -0.762 0 40 HBAB C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1 8918145 UHBNXRWXLCGWSC-NSHDSACASA-N 414.459 -0.545 0 40 HBAB biogenic 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O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 101135152 AFHJQYHRLPMKHU-XALGCKPBSA-N 418.398 -0.891 0 40 HBAB CCOC(=O)CNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)O[C@H]21 5103555 CCCQQCJWPNYBOJ-MEQWQQMJSA-N 406.399 -0.495 0 40 HBAB O=c1[nH]nc(CCCNc2nc3cccnc3nc2NCCCc2n[nH]c(=O)[nH]2)[nH]1 79099391 YLQVXCGALYAFLX-UHFFFAOYSA-N 411.430 -0.063 0 40 HBAB O=C(NC[C@@H]1CN(S(=O)(=O)c2ccccc2)[C@H]2CCN1C2)c1ccc(=O)[nH]n1 108367184 LFPYZTOLOUUNJM-UONOGXRCSA-N 403.464 -0.353 0 40 HBAB NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)c1 23393019 FPTKGZWXCNKDKD-UHFFFAOYSA-N 413.433 -0.051 0 40 HBAB COc1ccccc1OC[C@H](O)CN1CCN(CC(=O)N2CCN(C)CC2)CC1 71279506 PFYHWAIBDPJUEH-GOSISDBHSA-N 406.527 -0.174 0 40 HBAB COc1ccc(S(=O)(=O)N([C@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1NC(C)=O 575425736 HYQSMSKTGZPJLB-UONOGXRCSA-N 421.497 -0.721 0 40 HBAB Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)c1 20638882 NBJKWIKASRKRGG-QGZVFWFLSA-N 401.467 -0.575 0 40 HBAB 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418.475 -0.083 0 40 HBAB CN(C)C(=O)N1CC2(CCN(S(=O)(=O)N(C)C)CC2)[C@@]2(CCN(C)C2=O)C1 96144071 NTWSEFIKWWGJEJ-KRWDZBQOSA-N 401.533 -0.279 0 40 HBAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccccc2)cc1 3448264 NCQCTCCAUAVTAS-UHFFFAOYSA-N 419.459 -0.034 0 40 HBAB COC(=O)C1CCN(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CC1 4278104 JPDMMFOBZDMGHZ-UHFFFAOYSA-N 403.391 -0.355 0 40 HBAB COCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 4337098 JLFXRDDQLKXQEL-CYBMUJFWSA-N 405.860 -0.434 0 40 HBAB C[C@H]1C(=O)O[C@@H]2C[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O 13813129 FPUXKXIZEIDQKW-AADZDNBFSA-N 408.403 -0.340 0 40 HBAB endogenous,in-man O=C(CCn1ccc(=O)[nH]c1=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1 225758596 MHPCXZJBCIOMPI-UHFFFAOYSA-N 411.418 -0.206 0 40 HBAB CCCNC(=O)N1C[C@@H]2Oc3ccccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534612685 JUPLKPSCFLXROL-LZWOXQAQSA-N 412.512 -0.178 0 40 HBAB Cn1cc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)c(=O)n(C)c1=O 15334906 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COc1ccc(N2CCn3c2nn(CC(=O)NC[C@H]2CCCO2)c(=O)c3=O)cc1 8849221 RGFFQGSDBZRWBP-OAHLLOKOSA-N 401.423 -0.140 0 40 HBAB CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 9600502 NFKWTHLGCZFGOR-ZDUSSCGKSA-N 418.541 -0.331 0 40 HBAB NC(=O)c1ccc(-c2nnn(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 13164317 OMQHEABDFPPJOD-CQSZACIVSA-N 404.452 -0.383 0 40 HBAB CO[C@H]1[C@@H](CN(O)NC[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@H]2OC(C)(C)O[C@@H]21 33734412 CFWKTWDIDNZLHF-LNHPHZMLSA-N 420.459 -0.035 0 40 HBAB CC(=O)N[C@H]1[C@H](Oc2ccc3c4c(c(=O)oc3c2)CCCC4)O[C@H](CO)[C@@H](O)[C@@H]1O 4028953 SWXRGEVQPIRDCT-DRJBRKBZSA-N 419.430 -0.006 0 40 HBAB biogenic CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 9577232 ZEMSFGUBOZUOGT-HNNXBMFYSA-N 415.468 -0.307 0 40 HBAB CCCn1c(N)c(C(=O)CN2CCN(C(=O)N3CCCC3)CC2)c(=O)n(C)c1=O 32899594 GCPPGFZFYFZLDC-UHFFFAOYSA-N 406.487 -0.445 0 40 HBAB CO[C@H]1[C@H](CNN(O)C[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@@H]2OC(C)(C)O[C@@H]12 33734413 CFWKTWDIDNZLHF-JJZOZOEJSA-N 420.459 -0.035 0 40 HBAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccc(OC)cc1 3329688 CFDMUYMBGJQWEW-CYBMUJFWSA-N 420.451 -0.347 0 40 HBAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)cc1 4338567 LHWAQCAPVDDJMG-MRXNPFEDSA-N 412.512 -0.474 0 40 HBAB COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(C)ccc1C 4357599 NOTKWHWIGNPIJX-MRXNPFEDSA-N 413.496 -0.081 0 40 HBAB C[C@H](C(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1)N1CCc2ccccc2C1 79015999 NESMFXHUDKMHMP-MNEFBYGVSA-N 407.536 -0.265 0 40 HBAB CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)CC1 95349820 PEBYQXSHQPHSTA-UHFFFAOYSA-N 420.532 -0.235 0 40 HBAB CN(C)S(=O)(=O)NCC(=O)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1 257254220 KCFUGOUZKAUFQU-OAHLLOKOSA-N 412.503 -0.143 0 40 HBAB Cc1ccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@H]3CCCNC3=O)C[C@@H](O)[C@@H]2O)cc1 3840146 RBHACZKZOIMGGM-YLFCFFPRSA-N 402.451 -0.068 0 40 HBAB biogenic,in-vitro O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC[C@H]1CCCO1 22228409 AZHFMSZQCCLVSD-OAHLLOKOSA-N 411.480 -0.381 0 40 HBAB CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1C[C@@H](O)CN12 514288903 GVVHDQKBQCXNCY-QZTJIDSGSA-N 400.479 -0.315 0 40 HBAB biogenic,in-vitro COC(=O)c1ccc2ccccc2c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O 4129505 XMJHZTRWQLYYPD-SAGLZJIZSA-N 405.403 -0.051 0 40 HBAB O=C(O)COCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1)C[C@@H]1COCCN12 604382663 XZCXUDOGHCYKTA-MRXNPFEDSA-N 418.450 -0.083 0 40 HBAB biogenic,in-vitro COC(=O)[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)CN1CCN(c2ccccn2)CC1 5248374 SXNDYWMCGNPRPI-BBRMVZONSA-N 408.480 -0.180 0 40 HBAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)C1CC1 8627175 ABWPZYWMBGWVIB-KVPLUYHFSA-N 421.469 -0.120 0 40 HBAB biogenic,in-vitro CN(C)CCn1ccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1 588216476 LVXWXJFRKWGEOZ-UHFFFAOYSA-N 422.511 0.064 0 40 HBAB CC[C@@H](C)[C@H](N)C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1 4566427 GMKPPOAQLIYDBU-AEFFLSMTSA-N 403.520 -0.225 0 40 HBAB CN1CCN([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccc(F)cc2)CC1 22778641 BEOBOAGXBFFLDX-IBGZPJMESA-N 421.517 -0.321 0 40 HBAB NS(=O)(=O)c1ccc(CCNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1 2951925 FRZHXZJBAGFNFF-UHFFFAOYSA-N 402.432 -0.304 0 40 HBAB CC1(C)O[C@H]2[C@H](CO)O[C@H](n3c(Br)nc4c(=O)[nH]c(N)nc43)[C@@H]2O1 4006606 AXSHOJYKARNQTQ-CMEPRQAFSA-N 402.205 -0.126 0 40 HBAB Cc1cc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)nc(C(C)C)n1 15357421 AFYIXBKQQDORPJ-UHFFFAOYSA-N 422.511 -0.183 0 40 HBAB Nc1nc2c(nc(Br)n2[C@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c(=O)[nH]1 2390993 YUFCOOWNNHGGOD-KTJDJIJJSA-N 424.104 -0.762 0 40 HBAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCCO 4357512 PCPJGTWKYHOGOW-AWEZNQCLSA-N 403.432 -0.904 0 40 HBAB COc1ccc(OC[C@@H](O)Cn2c(NC[C@@H](C)O)nc3c2c(=O)[nH]c(=O)n3C)cc1 10385326 DNODXGKYTVIUGY-NEPJUHHUSA-N 419.438 -0.336 0 40 HBAB CN(C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)[C@@H]1CCS(=O)(=O)C1 13017970 IYMMJQJFWIWSIS-KZULUSFZSA-N 423.447 -0.172 0 40 HBAB COCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20566848 FTQQVQMCRJCVCG-GNTLTTKYSA-N 406.826 -0.418 0 40 HBAB COCCn1c(N)c(C(=O)CN2CCN(C(=O)c3cccs3)CC2)c(=O)[nH]c1=O 24673234 AAKMLLBBZMNPSB-UHFFFAOYSA-N 421.479 -0.533 0 40 HBAB Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)n(C)c2n(C)c1=O 33274159 YYDUDNYYRCVQJC-UHFFFAOYSA-N 423.426 -0.088 0 40 HBAB Cn1c(C(F)(F)F)nn(CCNS(=O)(=O)CCN2C(=O)CCCC2=O)c1=O 90591382 QLYLAEVACHSVAH-UHFFFAOYSA-N 413.378 -0.941 0 40 HBAB CN(C)S(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCOCC3)c2=O)CC1 101374234 QJYQQBDDJAVPEC-UHFFFAOYSA-N 416.500 -0.898 0 40 HBAB CN(CCN(C)c1ccc(S(N)(=O)=O)cc1)C(=O)[C@@H]1CCc2nnc(O)n2C1 1159696791 KGOCDRXKKHYGFU-GFCCVEGCSA-N 408.484 -0.212 0 40 HBAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O 8825669 HEOJHNVMAGYNJL-XIKOKIGWSA-N 423.447 -0.428 0 40 HBAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCO2 3411021 QPQILMFJLCJZIF-GFCCVEGCSA-N 418.493 -0.228 0 40 HBAB CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)CC1 11904868 CQYDCNZAVZNMLS-GFCCVEGCSA-N 415.493 -0.148 0 40 HBAB COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024976 FTQQVQMCRJCVCG-KTMFAHBVSA-N 406.826 -0.418 0 40 HBAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN(C)CC(=O)N(C)C)CC1 29069002 QBRJYCKOIRJCGU-UHFFFAOYSA-N 401.489 -0.856 0 40 HBAB COc1cc(OC)c2c(C)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1 9306532 DXJLVBDMTOTVDT-QWHCGFSZSA-N 411.432 -0.065 0 40 HBAB COCn1[nH]cnc1=NCCN1C(=O)[C@@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12 524732332 MSPMGKVQFNPTPB-ZBQZNYHESA-N 400.439 -0.058 0 40 HBAB COc1ccc(CN2CCO[C@]3(CO[C@@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)cc1 2056226148 LMZFLFMYZXMBSL-MJGOQNOKSA-N 410.492 -0.032 0 40 HBAB CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1O 59588219 ALEQYOXVXJKFOM-KTZZUYPUSA-N 424.402 -0.818 0 40 HBAB endogenous,in-man O=S1(=O)C[C@H](O)[C@@H](NCCNS(=O)(=O)c2ccc(Br)cc2)C1 575421165 IIWDEHIRQSUONK-RYUDHWBXSA-N 413.315 -0.525 0 40 HBAB O=C(NCC1CC1)C1CN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)C1 585291245 MCHOVHMVIMMQBK-MJGOQNOKSA-N 409.508 -0.759 0 40 HBAB CC(C)CC(=O)N1CCN(Cc2cn[nH]c2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643586573 RLMRRBYBYOWPKJ-NLWGTHIKSA-N 412.531 -0.021 0 40 HBAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(O)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4803316 PRDVADIVOOTBMC-AVNXNWIJSA-N 410.339 -0.851 0 40 HBAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)[C@@H]1CCS(=O)(=O)C1 9662642 NUBWSSOZIDJTTK-SNVBAGLBSA-N 424.884 -0.210 0 40 HBAB CCCn1c(N)c(C(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)c(=O)[nH]c1=O 20799125 LMZCPBLEMIJGDV-UHFFFAOYSA-N 408.503 -0.756 0 40 HBAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cn(C)nn2)CC1 56936872 KBDJQKJHGQTIDW-CQSZACIVSA-N 407.500 -0.050 0 40 HBAB NC(=O)C1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 89847771 AOODBHDUTNTQQV-UHFFFAOYSA-N 416.525 -0.565 0 40 HBAB Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2Cl)c(=O)n(C)c1=O 3423240 ZKWBXXOEKOTIIL-UHFFFAOYSA-N 408.798 -0.525 0 40 HBAB CS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)CC1 20717605 VLNQKHSSSCAMMK-UHFFFAOYSA-N 409.512 -0.386 0 40 HBAB CN(CC(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1)[C@H]1CCS(=O)(=O)C1 12234992 PQSLHSOCJWJHMC-HNNXBMFYSA-N 409.512 -0.683 0 40 HBAB CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 15360339 CYXXBEACAATRDI-UHFFFAOYSA-N 408.480 -0.259 0 40 HBAB COC(CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)OC 20614059 JYOFAQOBSOHDAP-AWEZNQCLSA-N 409.439 -0.360 0 40 HBAB COC(=O)CNC(=O)c1ccc(NCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 22732919 YGAVNMWCSJWTMB-UHFFFAOYSA-N 412.468 -0.895 0 40 HBAB CN1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCC(O)CC2)N3C)CC1 22923664 XMZKMKLAWDGQKQ-DSKINZAPSA-N 421.586 -0.283 0 40 HBAB biogenic,in-vitro C[C@H](O)[C@@](O)(C(=O)OCc1cc(O)ccc1NC(=O)CC[C@@H](N)C(=O)O)[C@@H](C)O 248289457 JMRJLJOBHHWYIV-QXZHMTEVSA-N 414.411 -0.941 0 40 HBAB biogenic,in-vitro COCc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3c(C)cc(O)nc3=O)[C@@H](O)[C@H]2O)cc1 1615117313 GQRRYUSIQZPLMY-XYVMCAHJSA-N 419.434 -0.677 0 40 HBAB CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](N)CC(=O)O)[C@H]1Cc2cccc(O)c2C(=O)O1 13312825 LOXFXXGTOVWWQV-YPXRGCATSA-N 424.450 -0.472 0 40 HBAB biogenic COCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 16021985 CNDRAIMKSNTWMT-AUKZQPGHSA-N 400.435 -0.454 0 40 HBAB CN(C)S(=O)(=O)c1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 25049876 MPTPHEFZWHBGSP-UHFFFAOYSA-N 407.452 -0.237 0 40 HBAB CCN(C(=O)Cn1cc(S(=O)(=O)N(C)C)ccc1=O)[C@H]1CCS(=O)(=O)C1 24494401 PWNINARIKGFACS-LBPRGKRZSA-N 405.498 -0.866 0 40 HBAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCC2(C(N)=O)CCOCC2)c1 32913455 SAIKFBCZGMIAHY-UHFFFAOYSA-N 414.436 -0.180 0 40 HBAB Cn1c(=O)c2c(nc(N3CCNCC3)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 2439171 MXEXNHHKAQECFK-CQSZACIVSA-N 414.466 -0.717 0 40 HBAB Cn1cc(S(=O)(=O)N[C@H](CCN2CCOCC2)c2ccccc2)c(=O)n(C)c1=O 19715964 WEFARYQOGWRLLR-MRXNPFEDSA-N 422.507 -0.174 0 40 HBAB COc1ccc2cnn(CN3CCN(S(=O)(=O)N(C)C)CC3)c(=O)c2c1OC 94993200 QLMZWHSEBVCHBW-UHFFFAOYSA-N 411.484 -0.205 0 40 HBAB CCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 239432925 WXTMNEIVBVUCNI-NBZXXOOGSA-N 417.411 -0.014 0 40 HBAB Cc1cn([C@H]2CC3(CCN(C(=O)/C=C/C(=O)O)CC3)OC[C@]2(C)O)c(O)nc1=O 257260936 LFDOLKSOXRTOLZ-PLFJJOTPSA-N 407.423 -0.028 0 40 HBAB CC(C)(C)NC(=O)CN1CCN(C(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)CC1 22691351 MYMAUCSZTKXPOH-UHFFFAOYSA-N 401.467 -0.251 0 40 HBAB O=C(COc1ccccc1)Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 27562847 FLHMVFSWPWAGQW-PDOBJIDASA-N 401.379 -0.545 0 40 HBAB Cc1cn(C[C@H]2OC[C@@H](NC(=O)COc3ccccc3F)[C@H](O)[C@@H]2O)c(=O)nc1O 2037976884 BPWHRTAVMLIEHE-QIJZBDPFSA-N 423.397 -0.919 0 40 HBAB Cc1cc2ncc3c(n2n1)CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C3 206952035 SKRGISNRRLJKQP-UHFFFAOYSA-N 408.422 -0.630 0 40 HBAB CN(C(=O)CCCC(=O)O)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 257228782 FVEJAGJOIHCJON-VNBZBWLYSA-N 406.443 -0.234 0 40 HBAB CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(OC)cc1OC 575426518 UVBFQDIQPHODLX-VXGBXAGGSA-N 422.481 -0.106 0 40 HBAB O=C(OCC(=O)N1CCNC1=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 8778014 SOYXMHGEMPQIPV-LBPRGKRZSA-N 420.447 -0.058 0 40 HBAB COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1N(C)S(C)(=O)=O 95117028 HBFICHXVFIHBLG-SECBINFHSA-N 410.426 -0.703 0 40 HBAB O=S(=O)(Nc1ccccn1)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 4522238 NNJGIBJVMXVVOP-IIHMKKKESA-N 411.436 -0.906 0 40 HBAB O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1 9489755 VTVDSQLONNCDGV-CYBMUJFWSA-N 410.477 -0.077 0 40 HBAB COc1ccc(OC[C@@H](O)Cn2c(NCCCO)nc3c2c(=O)[nH]c(=O)n3C)cc1 13233153 ANCDXCXFDQIQDH-LBPRGKRZSA-N 419.438 -0.334 0 40 HBAB O=C(NCCN1CCS(=O)(=O)CC1)c1ccc(S(=O)(=O)N2CCCCC2)o1 40154538 UUIGHYQPCYQHHH-UHFFFAOYSA-N 419.525 -0.086 0 40 HBAB CCOC(=O)/C(ON)=C(/CC/C(C(=O)OC)=C(\ON)C(=O)OCC)C(=O)OC 5892141 CEYNALJCYYGZFC-WGDLNXRISA-N 404.372 -0.472 0 40 HBAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O 8754114 QTRONNNKMXYBLQ-SNVBAGLBSA-N 408.454 -0.095 0 40 HBAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)nn1 409295254 DLGNAAJTKCRCTL-OXQGGJHDSA-N 403.347 -0.250 0 40 HBAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)O 4085407 ATJCLTITNBGZNB-RYUDHWBXSA-N 405.407 -0.094 0 40 HBAB biogenic CN1C(=O)COc2ccc(S(=O)(=O)N3CCN(CCS(C)(=O)=O)CC3)cc21 227168600 ZBDOPZFEABSDAZ-UHFFFAOYSA-N 417.509 -0.607 0 40 HBAB CN1C[C@@H](O)CNS(=O)(=O)c2ccccc2O[C@H]2CN(C3CCOCC3)C[C@H]21 1534613799 YSTJXCLVLDGAMY-JZXOWHBKSA-N 411.524 -0.118 0 40 HBAB Cc1ccc(CCCC(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)cc1 1615118233 DUONUFJQFHAHRC-YAJHFMINSA-N 417.462 -0.114 0 40 HBAB C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1ccc(O)nc1=O 257304335 SLCLFORQYQQPSY-VCBZYWHSSA-N 423.514 -0.521 0 40 HBAB CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1 4328809 QTAIJLKNNSAFCQ-INIZCTEOSA-N 412.512 -0.392 0 40 HBAB CN(CC(=O)Nc1cccc(F)c1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 8294766 KDYPDJYPOAJQTQ-UHFFFAOYSA-N 402.386 -0.330 0 40 HBAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(-n3cnnn3)cc2)n(C)c1=O 9637562 QWRNLSOGNYPUJG-UHFFFAOYSA-N 409.410 -0.172 0 40 HBAB CN(CC(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1)[C@@H]1CCS(=O)(=O)C1 12234987 PQSLHSOCJWJHMC-OAHLLOKOSA-N 409.512 -0.683 0 40 HBAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CC(N)=O)n(C)c1=O 12531765 RRWQCVAPXRLOMB-UHFFFAOYSA-N 411.466 -0.759 0 40 HBAB O[C@H]1CO[C@H](Cn2cc(CN3CCOCC3)nn2)[C@@H]1NCc1ccc2c(c1)OCO2 1549161022 JCSVPERQDPKEHD-PWIZWCRZSA-N 417.466 -0.243 0 40 HBAB CCOc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)cc1 1615119547 IUUSUPHHJRRWAO-TXCZRRACSA-N 405.407 -0.733 0 40 HBAB O=S(=O)(NCCO)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCO)ccc1-2 2219340 JQTCSSFGNVPDSW-UHFFFAOYSA-N 412.489 -0.201 0 40 HBAB Cn1c(=O)c2[nH]c(N3CCN(C(=S)NCc4ccco4)CC3)nc2n(C)c1=O 8775223 GRDRDIWGAHDUHM-UHFFFAOYSA-N 403.468 -0.250 0 40 HBAB Cc1cccc(OC[C@H](O)Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1 12232203 OHMJQILEIBGBCM-ZIAGYGMSSA-N 417.466 -0.025 0 40 HBAB Cn1c(=O)cc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c2ccccc21 19666183 WEHNUFAWPGZYCS-UHFFFAOYSA-N 420.491 -0.127 0 40 HBAB COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)NCCN2CCOCC2)C1=O 96231708 QWJFRGKKDFMWEB-INIZCTEOSA-N 404.467 -0.003 0 40 HBAB CN(C)CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)nc(N)nc31)CO2 585286494 SABGTMVYEWWXGF-KZULUSFZSA-N 418.502 -0.374 0 40 HBAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc1 9960458 CDBSNUWVDDJRLB-UWVGGRQHSA-N 422.394 -0.312 0 40 HBAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(S(C)(=O)=O)CC3)C2=O)cc1 14095157 DMBOAFIPPMFCPU-GOSISDBHSA-N 424.479 -0.434 0 40 HBAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NCCN3CCOCC3)C2=O)cc1 96232565 NPMATAXVOLKYBA-KRWDZBQOSA-N 404.467 -0.003 0 40 HBAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)N[C@@H]1CCS(=O)(=O)C1 3385534 IVROBMFISZYXCG-GFCCVEGCSA-N 405.432 -0.197 0 40 HBAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)c1 16519261 MKIVTVABTXNIRI-UHFFFAOYSA-N 417.553 -0.100 0 40 HBAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(S(C)(=O)=O)CC3)C2=O)cc1 14140939 JMYUYBFXJRUQQL-SFHVURJKSA-N 408.480 -0.134 0 40 HBAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCN(CC(=O)N(C)C)CC1 24676784 AWBQGOKRTJGTHK-CQSZACIVSA-N 411.528 -0.243 0 40 HBAB C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC[C@@H](C)C3)CC2)C[C@@H](C)O1 26824130 IZAZSCYZXBCKRC-OAGGEKHMSA-N 424.589 -0.065 0 40 HBAB O=C(NC[C@H]1CN(S(=O)(=O)c2ccccc2)[C@H]2CCN1C2)c1ccc(=O)[nH]n1 108367186 LFPYZTOLOUUNJM-KBPBESRZSA-N 403.464 -0.353 0 40 HBAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 2626067 NWYQOMLTTKUGDX-UHFFFAOYSA-N 418.406 -0.779 0 40 HBAB COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(CC(N)=O)c1ccccc12 4316713 CPDNAMCSBCHTIP-HXUWFJFHSA-N 410.386 -0.463 0 40 HBAB CCCO[C@H]1O[C@@H](CS(=O)(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5882762 TVTDOMAUIWOWKD-JARUQAPTSA-N 412.413 -0.179 0 40 HBAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)N1CCOCC1 20464796 NTELXHWRPNJQGY-FUMNGEBKSA-N 420.510 -0.660 0 40 HBAB biogenic,in-vitro CS(=O)(=O)N1CCN(C(=O)CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 32106313 PUWCZNPRFHMBKQ-CQSZACIVSA-N 408.480 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SASYNNULKNDYNL-UHFFFAOYSA-N 408.524 -0.138 0 40 HBAB COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3OC)C2)C1=O 225387411 RWGOISNDIPXTIM-CABCVRRESA-N 403.435 -0.773 0 40 HBAB biogenic,in-vitro Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)C3CCN(S(C)(=O)=O)CC3)n2)n1 77196923 XGAVDSYPUYTAMO-UHFFFAOYSA-N 422.511 -0.166 0 40 HBAB Cc1cccc(OC[C@H](O)Cn2c(NCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)c1 9089530 SNYKZLNDTOPHNP-LLVKDONJSA-N 403.395 -0.332 0 40 HBAB Cc1ccc(S(=O)(=O)[C@@H](O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 21299512 WPXQVADJANHFII-CMSWKTDVSA-N 421.435 -0.872 0 40 HBAB in-vitro Nc1ncnc2ncn(C[C@H]3OC[C@@H](NC(=O)CCc4ccco4)[C@H](O)[C@@H]3O)c12 2037977985 DKOFHEKMQZQVJN-AVRGHOLYSA-N 402.411 -0.760 0 40 HBAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)cc3Cl)[C@H]2SC1 17090125 WYCFTMKDCJUVRN-IINYFYTJSA-N 414.827 -0.011 0 40 HBAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N[C@H]1CCS(=O)(=O)C1 3606109 AQWBVTZMXACNSF-SWLSCSKDSA-N 404.448 -0.066 0 40 HBAB CC(C)(CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CN1CCCC1 257233856 GRAPFAWOTWVXNM-MOROJQBDSA-N 419.486 -0.734 0 40 HBAB CC(=O)N1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H]2O)CC1 514289582 VSJYOGFYMRQNDA-YESZJQIVSA-N 401.460 -0.604 0 40 HBAB biogenic,in-vitro NCCOc1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O)cc1 257251904 JSUMWSYVFQPFTK-MUIFIZLQSA-N 404.423 -0.858 0 40 HBAB COc1cc2ncn(CCC(=O)N3CCN(S(C)(=O)=O)CC3)c(=O)c2cc1OC 32071520 UDIFIUNZYPKJEQ-UHFFFAOYSA-N 424.479 -0.092 0 40 HBAB O=C(O)c1ccc(Cl)c(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575426211 OQSKNJVAFWMOHR-QWRGUYRKSA-N 412.873 -0.936 0 40 HBAB CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1 2417855 QNNQMLSPARZWGX-UHFFFAOYSA-N 402.484 -0.243 0 40 HBAB O=C(NCCOCCO)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 10219662 LPVVDHWUKXLODJ-UHFFFAOYSA-N 408.436 -0.636 0 40 HBAB Cc1cccc(OC[C@@H](O)Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1 12232209 OHMJQILEIBGBCM-KGLIPLIRSA-N 417.466 -0.025 0 40 HBAB O=C(NCCOc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 40121795 NMPXZNDNVDOOEX-CHWSQXEVSA-N 410.448 -0.054 0 40 HBAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)O 4085405 ATJCLTITNBGZNB-NWDGAFQWSA-N 405.407 -0.094 0 40 HBAB biogenic Cc1ccc(N2C[C@@H](O)C[n+]3c2[nH]c2c3c(=O)n(CCC(=O)O)c(=O)n2C)cc1 5696095 MXGZEVXHIXTWNZ-CYBMUJFWSA-O 400.415 -0.388 0 40 HBAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 3331866 IQGHENIXROQVOQ-UHFFFAOYSA-N 424.435 -0.111 0 40 HBAB N=C(N)NCCC[C@H](NC(=O)OCCCCCCn1ccc(N)nc1=O)C(=O)O 5845634 QPAGTASKPGGWBJ-LBPRGKRZSA-N 411.463 -0.171 0 40 HBAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)NCc1nc(-c3ccccc3)no1)C(=O)N2 101446025 MAZTZPGAMNOVEY-LLVKDONJSA-N 410.390 -0.124 0 40 HBAB CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@H]1[C@@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2O 253505250 SAENAALZZONVML-JPROBMBXSA-N 409.523 -0.520 0 40 HBAB biogenic,in-vitro C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1 7425875 VGAAKJVZYWMORN-OLZOCXBDSA-N 403.439 -0.334 0 40 HBAB CCOC(=O)N1CCN(C(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)CC1 10166200 GVQFSWJWCMRGDH-UHFFFAOYSA-N 424.483 -0.637 0 40 HBAB CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O 12893524 LPJJAEYZWGFHHW-NSHDSACASA-N 402.473 -0.667 0 40 HBAB CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(S(=O)(=O)c1cn(C)cn1)C2 96050446 YBESONFGIXFPBS-QGZVFWFLSA-N 421.483 -0.818 0 40 HBAB Cc1cc(NC(=O)CCC(=O)N2C[C@@H](O)[C@H](n3cc(C)c(O)nc3=O)C2)nc(C)n1 257329015 XIALAPYQTVRPLY-ZIAGYGMSSA-N 416.438 -0.173 0 40 HBAB O=C1C[C@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@H]3CNC(=O)C3)N2Cc2ccccc2)CN1 577550097 MQSZRRNSJSNXJB-WNKDZCFJSA-N 413.478 -0.971 0 40 HBAB COc1cccc2c1=N/C(=c1/nc([C@H]3CC[C@@H](C(=O)O)CC3)n3c1=C(N)N=CN3)C=2 584566813 CDNMDRUIGNHEMR-AJWQNQEESA-N 406.446 -0.918 0 40 HBAB O=C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)=NN1 9468263 GIXMHGDOLVVQFK-UHFFFAOYSA-N 422.463 -0.053 0 40 HBAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@H](C)[C@H]2C(=O)OC 104245777 MRGZUAQTUKEBIR-WRUABISNSA-N 400.380 -0.260 0 40 HBAB NCCCOc1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O)cc1 257338814 YZAZMCXNQVAGOK-JOCBIADPSA-N 418.450 -0.468 0 40 HBAB O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)NC1CC1 8624420 ATHOGFZTYBGTHA-LQKXBSAESA-N 404.872 -0.224 0 40 HBAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1 9866603 NGEYGIBHEHQGOK-ZDUSSCGKSA-N 417.509 -0.723 0 40 HBAB Cn1c2c(c(=O)n(C)c1=O)[C@@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 2487759 RCHZUTKPZVEPCR-AWEZNQCLSA-N 418.353 -0.228 0 40 HBAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1 20638818 FNMAKXMRUXFAAO-KRWDZBQOSA-N 401.467 -0.575 0 40 HBAB C[C@@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC(N)=O 2726002 HPHBSDZOVWQSFW-RPTYSRGTSA-N 411.436 -0.153 0 40 HBAB CC(=O)OCO[C@H]1[C@H](COC(C)=O)OCO[C@@H](COC(C)=O)[C@H]1OCOC(C)=O 18140553 MAZKRBGBNOYUSO-LUKYLMHMSA-N 422.383 -0.334 0 40 HBAB O=S(=O)(NCCO)c1ccc(-c2ccc(S(=O)(=O)NCCO)cc2)cc1 41096111 CORTUKLDGLWGQC-UHFFFAOYSA-N 400.478 -0.105 0 40 HBAB CS(=O)(=O)N1CC[C@]2(CCn3cc(C(=O)NCCCn4ccnc4)c(=O)nc32)C1 306127381 FXESLRKTFZPAOZ-GOSISDBHSA-N 420.495 -0.433 0 40 HBAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(C(=O)Cc1cc(C)no1)CC2 1772595184 AJEBCBOVPZTWIZ-QGZVFWFLSA-N 405.499 -0.051 0 40 HBAB C[Sn]1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 195997316 ZUXVPANSHQYRGF-PEMXOKMMSA-N 414.010 -0.216 0 40 HBAB COc1nc(CNC(=O)Cn2cnc(C3CC3)cc2=O)nc(N2CCOCC2)n1 575607469 NNYOPKPFXRONPX-UHFFFAOYSA-N 401.427 -0.533 0 40 HBAB O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)N[C@H]1CCS(=O)(=O)C1 3421057 VGSLBBQESAGFOG-MRZGDXHCSA-N 416.477 -0.577 0 40 HBAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 4025032 LROQZMHSBJQYJC-OJUAWKFGSA-N 413.423 -0.720 0 40 HBAB NC(=O)c1nn(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c(=O)c2ccccc12 9336491 UAFYJAGGAKHIDY-HNNXBMFYSA-N 407.386 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408.105 -0.055 0 40 HBAB O=C(CSc1nnnn1C1CCCC1)N1CCN(CC(=O)N2CCOCC2)CC1 35278904 ABGYRHWNKGIIOE-UHFFFAOYSA-N 423.543 -0.117 0 40 HBAB CN(CC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2c(=O)[nH]1 35338898 YETIXNOKGRYGGV-NSHDSACASA-N 407.452 -0.632 0 40 HBAB COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)CON1C(=O)c2ccccc2C1=O 1388696 PGHJWBIYQIVIFR-XHDPSFHLSA-N 408.388 -0.170 0 40 HBAB COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 4357560 ZSJRYTDBUUSLHA-CQSZACIVSA-N 419.887 -0.044 0 40 HBAB NC(=O)[C@H]1CCCN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 12972527 FYYJHCPCTWDONC-INIZCTEOSA-N 424.523 -0.479 0 40 HBAB O=C(NCCCN1CCOCC1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 20622875 WXHCXNMFVIWQFL-UHFFFAOYSA-N 404.467 -0.064 0 40 HBAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 10204218 LHBJOCUUHTWHBH-UHFFFAOYSA-N 402.407 -0.876 0 40 HBAB Cn1c(CCC(N)=O)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 32741904 WHTXPTQNPORDFU-UHFFFAOYSA-N 409.472 -0.389 0 40 HBAB COCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 57681218 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415.475 -0.399 0 40 HBAB COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 4533930 YDVLBCYELIMFHS-VMXFXAJASA-N 401.379 -0.301 0 40 HBAB COC(=O)c1nc(N)[nH]c(=O)c1CCCCCc1c(C(=O)OC)nc(N)[nH]c1=O 8653118 OAHZWUGPCQFNLZ-UHFFFAOYSA-N 406.399 -0.454 0 40 HBAB COCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC(=O)OC)c1=O 9254576 XTAPTUMZJCLDIC-UHFFFAOYSA-N 419.390 -0.814 0 40 HBAB COC(CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1)OC 9600256 HTICBZJRHYUWNB-CYBMUJFWSA-N 419.431 -0.976 0 40 HBAB CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)CC1 20464575 AMBNWCXSJRHRBD-FCEWJHQRSA-N 403.531 -0.663 0 40 HBAB biogenic,in-vitro COc1ccc(C)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 9403835 FAVVVUQJHRTTHX-UHFFFAOYSA-N 415.406 -0.067 0 40 HBAB Cn1c(COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc(=O)n(C)c1=O 11204330 AFZPLJYRCQSCQD-UHFFFAOYSA-N 406.420 -0.744 0 40 HBAB CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3OC)CC2)[C@H]1O 12483914 FGUUMNPMKNSTHT-IEWDOMPSSA-N 406.483 -0.011 0 40 HBAB biogenic,in-vitro C[C@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCN2CCOCC2)C[C@@H](C)O1 12532252 FIUZAHKDVNBNIR-OKILXGFUSA-N 406.487 -0.635 0 40 HBAB CCN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)[C@H]1CCS(=O)(=O)C1 12731001 IJEPYBJTZQLEBV-ZDUSSCGKSA-N 401.510 -0.268 0 40 HBAB CN(CC(=O)N1CCN(CC(=O)NC2CC2)CC1)S(=O)(=O)c1cccs1 36386295 LFPKVVPJDAHDIJ-UHFFFAOYSA-N 400.526 -0.209 0 40 HBAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)Nc2cn[nH]c2)cc1 57993254 COMKTBHZQKUTCZ-UHFFFAOYSA-N 408.440 -0.257 0 40 HBAB O=C(O)c1ccc(Cl)c(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 575426210 OQSKNJVAFWMOHR-MNOVXSKESA-N 412.873 -0.936 0 40 HBAB Cn1c(=O)c2c(ncn2CCCC(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)n(C)c1=O 9715044 KAAOQOZEMWDQTN-OAHLLOKOSA-N 424.461 -0.347 0 40 HBAB O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 40069100 YSCSXJWNYOFIJG-AWEZNQCLSA-N 408.455 -0.133 0 40 HBAB O=C(NCc1cccnc1-n1cncn1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 47122254 WZTVIJNWBNAOPA-KBPBESRZSA-N 404.452 -0.686 0 40 HBAB 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C=C(C(=C)n1nnc(C(=O)OC)c1C(=O)OC)n1nnc(C(=O)OC)c1C(=O)OC 5760233 BPJUPKKKPLTQIU-UHFFFAOYSA-N 420.338 -0.342 0 40 HBAB C[C@H]1CN(C2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)C[C@@H](C)O1 40135475 XBKAJFJCVSOLCS-BETUJISGSA-N 400.501 -0.654 0 40 HBAB C[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O)C(=O)N1CCOCC1 58438559 RMFZUWLGKZTUMQ-NSHDSACASA-N 407.448 -0.029 0 40 HBAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCOCC3)C2)C1=O 225394556 NMYAIFVVHGNCDO-SJORKVTESA-N 420.510 -0.964 0 40 HBAB biogenic,in-vitro COc1ccccc1N1CCN(S(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1 9489795 NQCVHOMOLQDUGX-UHFFFAOYSA-N 409.468 -0.814 0 40 HBAB Nc1nc2c(nc(Br)n2[C@@H]2O[C@H]3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 34046802 YUFCOOWNNHGGOD-MSTUQOROSA-N 424.104 -0.762 0 40 HBAB CCN(CC)S(=O)(=O)CCNC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@@H]1C 89969016 XEQNIFAEDPTOGI-UONOGXRCSA-N 409.516 -0.016 0 40 HBAB C[C@@](O)(CC(=O)O)CC(=O)OC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 514287727 WMJMUBCEXZDILC-IMFBFSOBSA-N 414.407 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414.415 -0.919 0 40 HBAB COCCn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)c5cnc[nH]5)C[C@H]4C3)ncnc21 1888930514 UOKHDPXFTVAQLA-CHWSQXEVSA-N 418.483 -0.047 0 40 HBAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCCC(=O)N2CCCC2)cc1C 14170609 CMCOBOUDBDSPMY-UHFFFAOYSA-N 424.523 -0.173 0 40 HBAB CC(=O)N1CCN(C(=O)c2cccc(C)n2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643913353 SALZDFDPEHMHTJ-IPMKNSEASA-N 409.483 -0.426 0 40 HBAB O=C(NCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 3027806 KCIFDGCCMGDQJT-CYBMUJFWSA-N 405.860 -0.698 0 40 HBAB CCOC(=O)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CC(=O)OCC)c(=O)n1C 9707533 ZEANMRFFNPWRJW-NSHDSACASA-N 420.426 -0.220 0 40 HBAB Cc1cc(=O)[nH]c(SC(C(=O)N2CCN(C)CC2)C(=O)N2CCN(C)CC2)n1 16283730 IJPAVYHMEBPLAJ-UHFFFAOYSA-N 408.528 -0.913 0 40 HBAB CN(C)S(=O)(=O)c1cccc(CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)c1 16573843 CAFPLWAMXWCYHF-CYBMUJFWSA-N 403.482 -0.208 0 40 HBAB Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)O)n(Cc3ccccc3)c2n(C)c1=O 33274153 XMSFTXXSTWENBG-UHFFFAOYSA-N 406.420 -0.270 0 40 HBAB 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CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc3c(c2)OCO3)CC1 20555918 QCQDIKMZVDAPJC-HNNXBMFYSA-N 417.466 -0.682 0 40 HBAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@@H]1CCS(=O)(=O)C1 32094190 WYARUMFZKBKGKG-OLZOCXBDSA-N 423.447 -0.081 0 40 HBAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 12554597 GZVWMGBPPXSEMO-ZBEGNZNMSA-N 401.510 -0.222 0 40 HBAB O=C(NC1CCN(c2ncccn2)CC1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 40108849 BJYKQUSAXUETIX-HIFRSBDPSA-N 407.496 -0.403 0 40 HBAB CCOCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(=O)OC)c(=O)n2C 12231904 JSXXPBIMGLKHTN-UHFFFAOYSA-N 404.427 -0.091 0 40 HBAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 20573661 DYZSTBFBWKMUFA-IQHVAJKOSA-N 416.409 -0.400 0 40 HBAB CS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)[C@]1(CC3)CCN(c2ncccn2)C1 306132547 LLWBUCJPILMQEQ-GOSISDBHSA-N 402.480 -0.097 0 40 HBAB COC1(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)CCN(S(C)(=O)=O)CC1 1889225607 YTWYPVMLUJRLFU-UHFFFAOYSA-N 413.452 -0.089 0 40 HBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccncc2)C1 31810578 ZLSTYHPUSIZMIR-ZDUSSCGKSA-N 407.452 -0.516 0 40 HBAB Cc1cc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(N3CCOCC3)nc2)nn1C 77261859 TXZHCFJFIVNTDI-YCEFEEMOSA-N 401.467 -0.032 0 40 HBAB biogenic,in-vitro Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 225600238 USAKRMAJRKEGMF-UHFFFAOYSA-N 407.518 -0.700 0 40 HBAB COC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 254514494 NZKZFPZMDJCXGL-XLWJZTARSA-N 405.356 -0.575 0 40 HBAB C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCN(C)C1=O 643560676 ZOXMETWNEVZVBY-FFSVYQOJSA-N 407.423 -0.634 0 40 HBAB O=C(CCc1ccco1)N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O 1615122748 QMWGDZOHGUNSMW-RJZRQDKASA-N 413.814 -0.567 0 40 HBAB N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 5460724 KYYMILWEGJYPQZ-IHRRRGAJSA-N 423.422 -0.660 0 40 HBAB COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCO)C(C)C)c(=O)c2cc1OC 20762287 GFEUSMTWBMPWAF-KRWDZBQOSA-N 406.439 -0.337 0 40 HBAB biogenic C[C@H](C(=O)N1CCNC(=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2 72326686 ZYWPBIXRDBTRCT-ZUOKHONESA-N 400.435 -0.136 0 40 HBAB C[C@@H](C(=O)NCCCO)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 222892983 HZCUJDYVADCWGA-ZDUSSCGKSA-N 403.476 -0.067 0 40 HBAB O=C(Cc1ccc(F)c(F)c1)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O 1615120565 LNRPNOOJCJNVGR-UTJXIGIESA-N 411.361 -0.925 0 40 HBAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCO2 3411018 QPQILMFJLCJZIF-LBPRGKRZSA-N 418.493 -0.228 0 40 HBAB COCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C 4357508 YYDYPWGMPCPVIE-HNNXBMFYSA-N 417.459 -0.250 0 40 HBAB Cc1ccc(C(=O)C(C2=Nc3nnc(N)n3C2=O)C2=Nc3nnc(N)n3C2=O)cc1 8653216 SLQIUUWURMGOIQ-UHFFFAOYSA-N 404.350 -0.006 0 40 HBAB Cc1cccc(OC[C@@H](O)Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1 12232214 OHMJQILEIBGBCM-KBPBESRZSA-N 417.466 -0.025 0 40 HBAB CCCN(C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1 36395350 DFNADXKMUAGCAR-GFCCVEGCSA-N 411.484 -0.751 0 40 HBAB CS(=O)(=O)N1CCN(C(=O)Cc2csc(NC(=O)c3cnccn3)n2)CC1 38486285 MGCJURUGJWODEN-UHFFFAOYSA-N 410.481 -0.168 0 40 HBAB CC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O 2037918660 GHAHNHYBWGFDDE-MISYRCLQSA-N 421.494 -0.644 0 40 HBAB C[C@]12CN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)C[C@H]1NC(=O)c1ccccc1C2=O 12407737 KGTZIRIRGSSTLL-KHIZAZIESA-N 412.489 -0.180 0 40 HBAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)c(C)c1 22609560 JNRRYCSCAUKLAD-GOSISDBHSA-N 415.494 -0.267 0 40 HBAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](C)CN1CCOCC1 78875750 CHJODZLOSYZINI-AAEUAGOBSA-N 418.541 -0.265 0 40 HBAB CS(=O)(=O)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 24508590 JAQZXFLYANJSKG-UHFFFAOYSA-N 403.526 -0.215 0 40 HBAB O=C([C@H]1Nc2ccccc2S(=O)(=O)N1)N1CCO[C@]2(CCS(=O)(=O)C2)C1 1163171202 ZNROVNGYODOOFB-DZGCQCFKSA-N 401.466 -0.867 0 40 HBAB Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(S(C)(=O)=O)C[C@@H]1CO2 1772594621 QPSSFWHHDZAVPA-CYBMUJFWSA-N 406.468 -0.241 0 40 HBAB CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1 4328807 QTAIJLKNNSAFCQ-MRXNPFEDSA-N 412.512 -0.392 0 40 HBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2ccc3c(c2)OCO3)n(C)c1=O 8826072 LNVWKEFMVYGXGG-UHFFFAOYSA-N 400.347 -0.412 0 40 HBAB O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)N[C@H]1CCS(=O)(=O)C1 32954617 MKNYPBARTYYVFP-AWEZNQCLSA-N 405.432 -0.248 0 40 HBAB Cc1ccc(S(=O)(=O)N2CCCN(CCS(=O)(=O)CCC(N)=O)CC2)cc1 14244435 PRMQHFXCOVGIQA-UHFFFAOYSA-N 417.553 -0.018 0 40 HBAB CCCNC(=O)Cn1c(=O)c2c(N3CCN(C(C)=O)CC3)ccnc2n(C)c1=O 23108429 XYLSHYCBKNNTRG-UHFFFAOYSA-N 402.455 -0.710 0 40 HBAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H](C)C(C)=O)CC1 20518400 LAYXCUDYKWDPTC-GFCCVEGCSA-N 420.470 -0.142 0 40 HBAB O=C(c1cccc(N2CCNC2=O)c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 58101349 PPCORECXNAXSTP-OAHLLOKOSA-N 420.491 -0.065 0 40 HBAB CS(=O)(=O)N1CCN(C(=O)C[C@H]2N=C(O)N(CCc3ccccc3)C2=O)CC1 95473786 FFPJGTUIKYGGEG-OAHLLOKOSA-N 408.480 -0.152 0 40 HBAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)Cn3nnc4ccccc43)[C@H]2O)CC1 257286867 PNJNEEJHWRRHFZ-YVWKXTFCSA-N 400.483 -0.006 0 40 HBAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NCCN1CCOCC1 19796702 ZJZHABADOFFGMO-UHFFFAOYSA-N 417.509 -0.328 0 40 HBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cccnc2Cl)n(C)c1=O 9981155 ITYVTLXKZVQOPT-UHFFFAOYSA-N 406.786 -0.336 0 40 HBAB CC(C)(C)N1C[C@H](C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1=O 19654933 XPZHTYXNEKJXDS-CQSZACIVSA-N 402.517 -0.645 0 40 HBAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cn3cnnn3)CC2)c(C)c1 3308576 OHNZEEISDLCMNY-UHFFFAOYSA-N 422.467 -0.634 0 40 HBAB C[C@@H](C(F)(F)F)S(=O)(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 95468743 BKLMRGFXALJPGA-NSHDSACASA-N 408.468 -0.623 0 40 HBAB CCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(S(=O)(=O)CC)CC3)C1=O 96062614 QEPNHEZMSIKIQS-MRXNPFEDSA-N 407.558 -0.068 0 40 HBAB C[Sn]1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc2c(N)ncnc21 263613942 ZUXVPANSHQYRGF-YVAIFPRKSA-N 414.010 -0.216 0 40 HBAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 575610585 LCHZWTXQLWEWOL-UHFFFAOYSA-N 403.410 -0.005 0 40 HBAB Cn1cnc2c1c(=O)n(CC(=O)NCc1ccc(N3CCCC3=O)cc1)c(=O)n2C 8724479 GZHWUQNYLUHVCN-UHFFFAOYSA-N 410.434 -0.123 0 40 HBAB Cc1cccc(OC[C@H](O)Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1 12232205 OHMJQILEIBGBCM-UONOGXRCSA-N 417.466 -0.025 0 40 HBAB CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC 22584783 BUKIENGEWNQURM-UHFFFAOYSA-N 404.460 -0.157 0 40 HBAB in-vitro Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc(-n3cnnn3)c2)n(C)c1=O 9222729 FFEHCOVXWHWVAF-UHFFFAOYSA-N 409.410 -0.172 0 40 HBAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCC(C(N)=O)CC1 11905975 NFRMTJPSAWBGHM-UHFFFAOYSA-N 415.493 -0.052 0 40 HBAB O=C(c1c[nH]c(C(=O)N2CCCC2)c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 58155676 BQBZQQKEEUDYLZ-CQSZACIVSA-N 422.507 -0.030 0 40 HBAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cn(C)nn2)CC1 56936874 KBDJQKJHGQTIDW-AWEZNQCLSA-N 407.500 -0.050 0 40 HBAB Cc1ccccc1OC[C@@H](O)Cn1c(NCCCO)nc2c1c(=O)[nH]c(=O)n2C 13370159 OYOPTPUQTQYMLI-ZDUSSCGKSA-N 403.439 -0.034 0 40 HBAB C[C@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(=O)O)CC2)OC[C@@H]1n1ccc(O)nc1=O 257208334 BLSXTWSSGPTEEJ-LXIYXOSZSA-N 424.454 -0.785 0 40 HBAB COc1ccc(OC)c(S(=O)(=O)N(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c1 575422655 NVDQBTWRKLOOCV-VXGBXAGGSA-N 409.482 -0.765 0 40 HBAB NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Br)cc1 575423200 OQULTRVOYOEHBX-NEPJUHHUSA-N 413.315 -0.444 0 40 HBAB Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CNC(=O)c2ccn(C(F)F)n2)[C@@H](O)[C@H]1O 1615122701 ZJWSUBJLVLDSPA-PKZYVASSSA-N 424.368 -0.908 0 40 HBAB Cn1c(N)c(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(=O)n(C)c1=O 3360080 DGRWGQAQYLBPMS-ZDUSSCGKSA-N 414.418 -0.559 0 40 HBAB CCOC(=O)C1CCN(C(=O)CCC(=O)N2CCN(S(C)(=O)=O)CC2)CC1 12408795 RZUAQKDRGJMIDH-UHFFFAOYSA-N 403.501 -0.328 0 40 HBAB Cn1cnc(S(=O)(=O)N2CCOC[C@@]3(CC[C@H](CN4CCOCC4)O3)C2)c1 306138337 RVEFRQXREZHGNH-NVXWUHKLSA-N 400.501 -0.309 0 40 HBAB CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 4328795 AOHMTLBCIVVCLN-LLVKDONJSA-N 406.258 -0.342 0 40 HBAB Cn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccco1)N1CCCC1)c(=O)n2C 9377536 DIBFVTRRRPUKRR-CYBMUJFWSA-N 400.439 -0.020 0 40 HBAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(C(=O)C3CC3)CC2)c1 25587729 XLYYNZPNHAVXIH-UHFFFAOYSA-N 422.507 -0.135 0 40 HBAB COc1ccc(C(=O)NC[C@H](O)CN2CCOCC2)cc1S(=O)(=O)NC(C)C 32802938 IWWLKBSXRUBONX-HNNXBMFYSA-N 415.512 -0.195 0 40 HBAB O=C(COc1ccccc1)Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 35088757 FLHMVFSWPWAGQW-HVFZGPLGSA-N 401.379 -0.545 0 40 HBAB Cc1ccc(OC[C@H](O)Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)cc1 12232308 MBAZKWXSNUUTEY-ZIAGYGMSSA-N 417.466 -0.025 0 40 HBAB COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 20566046 GSDGFNFEDLYXEK-WRRPDLTESA-N 406.826 -0.418 0 40 HBAB COc1ccc(OC[C@H](O)CN2CCN(CC(=O)N3CCN(C)CC3)CC2)cc1 71280837 VWBTZRPWVCUBKF-GOSISDBHSA-N 406.527 -0.174 0 40 HBAB COc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1N(C)S(C)(=O)=O 95117029 GFABLVVUTZHKON-JTQLQIEISA-N 424.453 -0.313 0 40 HBAB CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(OC)cc1OC 575426517 UVBFQDIQPHODLX-RYUDHWBXSA-N 422.481 -0.106 0 40 HBAB C[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)NCc1cc(=O)n(C)c(=O)n1C 9060382 NRYFYVURZJQUJO-LBPRGKRZSA-N 412.450 -0.286 0 40 HBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCCC(=O)O)n2C[C@H](O)COc1ccccc1 10272102 RWXQRAJCOVESDK-NSHDSACASA-N 403.395 -0.250 0 40 HBAB CCn1cc([C@H]2C[C@H](C(=O)N3CCC(C(N)=O)CC3)N(C)S(=O)(=O)N2)c(C)n1 72335050 BKZFNJDPUVACQT-HUUCEWRRSA-N 412.516 -0.485 0 40 HBAB CC(C)C(=O)N[C@H]1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1O 257201999 AKADIDWKSMRFDP-GJZGRUSLSA-N 423.491 -0.045 0 40 HBAB Cc1ncc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cn1 2037977771 DMOPFTIOEWWIAO-LUYZLQTOSA-N 417.422 -0.063 0 40 HBAB O=c1[nH]cnc2c1nc(N1CC[C@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 1507679 BQDSOBROADHSRZ-CPJSGKAGSA-N 413.434 -0.275 0 40 HBAB biogenic Cn1c(=O)c2c(ncn2CCS(=O)(=O)N[C@H]2CCOc3ccccc32)n(C)c1=O 12507619 SNYLBCYZCDXISR-ZDUSSCGKSA-N 419.463 -0.123 0 40 HBAB O=CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 20676695 BWEKARPXHKKCHN-MRXNPFEDSA-N 405.430 -0.745 0 40 HBAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)C2CC2)c(N)n(Cc2ccccc2)c1=O 6057793 JWZXQRUSCPKZEP-UHFFFAOYSA-N 415.402 -0.051 0 40 HBAB CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1 29605585 SYYFMIPBGYLAKY-UHFFFAOYSA-N 410.496 -0.325 0 40 HBAB O=C(Nn1cnc2ccccc2c1=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 32987966 UDTJTPILKHPQLA-NSHDSACASA-N 403.420 -0.368 0 40 HBAB CS(=O)(=O)N1C[C@H](C(=O)O)CN2CCN(C(=O)Cc3ccc(F)cn3)C[C@@H]2C1 1565546860 BAGYVDYJIRDRKR-IUODEOHRSA-N 414.459 -0.748 0 40 HBAB Nc1ccc(S(=O)(=O)NCC(O)CNS(=O)(=O)c2ccc(N)cc2)cc1 1683546 DVWOFPUCUZHWLR-UHFFFAOYSA-N 400.482 -0.531 0 40 HBAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C)cc3C)[C@H]2SC1 9431589 VMMRPZCPXPBATR-CZUORRHYSA-N 408.436 -0.198 0 40 HBAB C[C@H]1CN(C(C)(C)CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)C[C@H](C)O1 21526714 FWMRAXSDLHQQFN-KBPBESRZSA-N 420.514 -0.172 0 40 HBAB Cc1cccc(OC[C@@H](O)Cn2c(NCCN)nc3c2c(=O)n(C)c(=O)n3C)c1 5461111 PAJZEGXRVHBZBL-ZDUSSCGKSA-N 402.455 -0.447 0 40 HBAB COc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc(OC)c1OCC(N)=O 23187716 PMOFDEHJAZCODH-UHFFFAOYSA-N 401.441 -0.715 0 40 HBAB CC(C)(O)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31163744 HGHSJJSYVZPIAW-KOXHIAQUSA-N 424.402 -0.818 0 40 HBAB biogenic,in-vitro O=C(CN1CCN(CCO)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 32117924 ITPZUHOWAYIIJD-UHFFFAOYSA-N 412.512 -0.744 0 40 HBAB CCOCCCNC(=O)C1CCN(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)CC1 32916306 IWIPDAHWQXPOQA-INIZCTEOSA-N 403.545 -0.113 0 40 HBAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCO[C@H](C(N)=O)C1 50859564 INBWJBWXVPVSMH-KGLIPLIRSA-N 401.510 -0.201 0 40 HBAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCCOC)c(=O)c3s2)C1 67226297 NADATNIJNJIYJO-LBPRGKRZSA-N 422.511 -0.032 0 40 HBAB CC(=O)N1CCN(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)CC1 6368352 RJTJVGGCKGEKEL-DJJJIMSYSA-N 408.455 -0.279 0 40 HBAB COC(CNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1)OC 9806987 BXPFIMICTJUCBW-LLVKDONJSA-N 405.498 -0.248 0 40 HBAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(C=O)CC1 11997683 KKQSVCYCTJYJJE-UHFFFAOYSA-N 401.466 -0.476 0 40 HBAB CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 575425723 HRNZTCOLFLXHJB-KGLIPLIRSA-N 406.482 -0.178 0 40 HBAB CCS(=O)(=O)N1CCC[C@@H]1C(=O)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 585271116 HFJJJCKYWANPTR-GFCCVEGCSA-N 417.465 -0.364 0 40 HBAB