smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features NCCCOCCOCCOc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1875300129 MKFNJTFRKHEZLF-CQSZACIVSA-N 419.434 -0.151 0 50 HBAA CC1=C2[C@@H](OC1=O)[C@H](O)[C@@]13[C@H]4C[C@@H](C(C)(C)C)[C@@]15[C@@H](OC(=O)[C@@H]5O)O[C@]23C(=O)O4 1772820348 MGXAKXRVQRODDX-NAJOVOASSA-N 406.387 -0.420 0 50 HBAA CCN1C[C@]2(C)C=C[C@H](O)[C@@]34[C@H]2[C@H](O)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@H]1[C@H]2O 1772820411 DTGBDZOZFYXFTM-AZYMUVGGSA-N 407.507 -0.888 0 50 HBAA COc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)cc1 15929669 MBJXCXKLHMJPKG-AWEZNQCLSA-N 410.452 -0.484 0 50 HBAA COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 19865404 YDVLBCYELIMFHS-GNTLTTKYSA-N 401.379 -0.301 0 50 HBAA CNS(=O)(=O)N1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1 253431163 UGWGFBSCEDQOIF-HNNXBMFYSA-N 422.573 -0.974 0 50 HBAA CNS(=O)(=O)CCNC(=O)[C@@]12CCCCN1C[C@@H](NC(=O)c1ccncc1)C2 1875241897 KBNZQVSXBYUPCC-YJBOKZPZSA-N 409.512 -0.526 0 50 HBAA O=C(Cc1ccccc1)Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1 253615483 IRSCBAKCFOLZNC-FTNXOLCNSA-N 401.379 -0.675 0 50 HBAA Cc1ccc(S(=O)(=O)N2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=O)[C@@H]3C2)cc1 215716244 ATUXRTUEUXWGNM-CVEARBPZSA-N 403.464 -0.339 0 50 HBAA C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)C1=O 790232599 AIZCSYJPFMSRTP-MOPGFXCFSA-N 417.397 -0.207 0 50 HBAA COCCN1C[C@@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CNC(=O)CCn1cnnn1 2356138214 IJFFLHBEKFNDDV-HNBVOPMISA-N 400.483 -0.098 0 50 HBAA COCCOCCOCCS(=O)(=O)CCOCCOCCOCCC(=O)O 575432083 CLINTTTZSLFCQX-UHFFFAOYSA-N 416.489 -0.395 0 50 HBAA Cn1nnc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)[C@@H]2C[C@H]2c2ccnn2C)n1 2325873092 ZBROVPYPSHSXBR-SONOJGRGSA-N 402.434 -0.053 0 50 HBAA CC(C)(C)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@H]3C1=O 77406457 FQFZTXCAVUMHKW-YGTYGHESSA-N 411.524 -0.082 0 50 HBAA O=C(CN1C(=O)CNC1=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1 95511956 JRFYVVLHQRWSQR-UHFFFAOYSA-N 400.439 -0.426 0 50 HBAA C[C@H]1CCCC[C@@]1(CNC(=O)Cc1n[nH]c(=N)s1)NC(=O)CN1CC(=O)NC1=O 1875345932 NCQLOKHSIUGTDJ-BTDLBPIBSA-N 423.499 -0.774 0 50 HBAA CCOCC(=O)N1C[C@@H]2CN(C(=O)c3n[nH]c4c3COCC4)C[C@]2(CN(C)C)C1 1772700298 BVHWOBSQQKSJPH-VLIAUNLRSA-N 405.499 -0.019 0 50 HBAA CCCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](O)[C@H](NC(=O)COC)C2)cc1 1857673260 MFGNWYDKGSSIQW-HZPDHXFCSA-N 413.496 -0.287 0 50 HBAA CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1 4097985 HXCGUCZXPFBNRD-DNLMCPORSA-N 408.403 -0.308 0 50 HBAA aggregator,biogenic,in-vitro CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)Cc1ccc(S(C)(=O)=O)cc1 1704297409 QOOCBLQMJFFYMO-DZGCQCFKSA-N 404.510 -0.345 0 50 HBAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)N3CC(O)(C4CC4)C3)C2=O)C(=O)N1 2325899291 ZKGMGPDGPBCARZ-CQSZACIVSA-N 419.459 -0.407 0 50 HBAA CCOC(=O)Cc1csc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1 8410562 JSUGIZCMJTUFBL-UHFFFAOYSA-N 406.424 -0.366 0 50 HBAA biogenic O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896874 JITLMLSZZMDDCD-KGLIPLIRSA-N 415.402 -0.098 0 50 HBAA CC[C@H]1[C@@H](C(=O)N2CCOCC2)C[C@H]2CN(C(=O)c3csc(=N)[nH]3)CC(=O)N21 1857733372 HYZCSUCQSGXRFC-OBJOEFQTSA-N 407.496 -0.134 0 50 HBAA NC(=O)CNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncccn1)C2 2100539313 BXEGCVYTIOUYKD-JXXFODFXSA-N 402.499 -0.225 0 50 HBAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)Cn1ncnn1)C2 1857694617 GFEOHUMKUGGJEE-JTDSTZFVSA-N 406.487 -0.044 0 50 HBAA O=C1C[C@H](N2CCOCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 100570696 OWGDCZRMNYTQNX-INIZCTEOSA-N 409.464 -0.328 0 50 HBAA CC(=O)N[C@@H]1[C@H](Oc2ccc(I)cc2)O[C@H](CO)[C@H](O)[C@@H]1O 239808082 KGPUPMSGODKWLN-MBJXGIAVSA-N 423.203 -0.386 0 50 HBAA COc1cc(CN2C[C@@H]3CN(C(=O)CNS(C)(=O)=O)C[C@@]3(CO)C2)ccc1F 1772811686 XGSGJIUPCPTSKW-RDTXWAMCSA-N 415.487 -0.364 0 50 HBAA CC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)CCc3ccc(O)nn3)CC(=O)N21 1857718469 VJTJOLIZVLYBNC-KKUMJFAQSA-N 405.455 -0.939 0 50 HBAA C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)C1=O 790232601 AIZCSYJPFMSRTP-OALUTQOASA-N 417.397 -0.207 0 50 HBAA NCCCCNC(=O)COc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325899204 UAVNAXQOJXQSDN-AWEZNQCLSA-N 402.407 -0.678 0 50 HBAA O=C([C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccncc4)C(=O)[C@@H]13)O2)N1CCS(=O)(=O)CC1 77505860 SQSFTFLFZRCSSU-XLSPSMHOSA-N 417.487 -0.337 0 50 HBAA O=C(Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704345440 YCPCOJJAJCCVKG-MLGOLLRUSA-N 409.450 -0.309 0 50 HBAA CC(=O)N[C@H]1[C@@H](SC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4565730 ZFVQIBIWKBDEPG-UYJHQMFVSA-N 405.425 -0.078 0 50 HBAA Cc1ccn(CC(=O)N2CCN(C(=O)c3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95499466 CYJFHIKDUWLHSK-JKSUJKDBSA-N 403.464 -0.263 0 50 HBAA O=C1CNCCNC(=O)Cn2cnc3c2CCN[C@H]3c2cccc(c2)OCCCN1 1857703053 GTWMTEQIMVRXLE-FQEVSTJZSA-N 412.494 -0.277 0 50 HBAA O=C(COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)NCC1(C(=O)O)CC1 2325896587 ANEBJYUHJKTAOC-CYBMUJFWSA-N 415.402 -0.193 0 50 HBAA 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 44167007 AFHJQYHRLPMKHU-ZZQHLXMVSA-N 418.398 -0.891 0 50 HBAA endogenous,in-man N[C@@H](CO)C(=O)N1CCc2ccc(S(=O)(=O)NCCc3ccccn3)cc2C1 77471808 QDBSLDOUSJJSED-SFHVURJKSA-N 404.492 -0.193 0 50 HBAA O=C(Cn1nnnc1CN1CCOCC1)N1CCN(Cc2cccc(F)c2)CC1 19223996 QLKJGRNENVWZIL-UHFFFAOYSA-N 403.462 -0.011 0 50 HBAA CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C)CC2)cc1 20028472 GGPNPSATKIPSDG-GOSISDBHSA-N 415.494 -0.208 0 50 HBAA COc1ccc(OC[C@@H](O)Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1 6444932 KTVPUWIMBPTRCY-LBPRGKRZSA-N 419.438 -0.714 0 50 HBAA biogenic COCCc1noc([C@@H]2CCCCN2S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)n1 824462295 AEAGDFWCASGVEK-NSHDSACASA-N 413.456 -0.428 0 50 HBAA Cc1cc(CN2C[C@@H]3CN(C(=O)Cn4cc(C)c(O)nc4=O)C[C@]3(CO)C2)on1 1772808493 RSXOVILMLRHGGI-KUHUBIRLSA-N 403.439 -0.493 0 50 HBAA CCOCC(=O)N1C[C@@H]2CN(C(=O)c3n[nH]c4c3COCC4)C[C@@]2(CN(C)C)C1 1772700294 BVHWOBSQQKSJPH-JLTOFOAXSA-N 405.499 -0.019 0 50 HBAA Cc1ccccc1OC[C@@H](O)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C 2481061 VSMNVLXTEQOVTB-ZDUSSCGKSA-N 403.439 -0.414 0 50 HBAA biogenic O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C3CCOCC3)C[C@@H]12)c1ccc2nn[nH]c2c1 1857682017 GCWAGADITRFFOB-XKQJLSEDSA-N 405.480 -0.036 0 50 HBAA O=C1NC(=O)[C@]2(CCCN(c3ncnc4c3ncn4C[C@@H](O)[C@H]3CCCO3)C2)N1 1875269343 YNUOMYWTXYLHQN-SEDUGSJDSA-N 401.427 -0.455 0 50 HBAA O=C1CC[C@H](N2Cc3c(OCC(=O)NC4(C(=O)O)CC4)cccc3C2=O)C(=O)N1 2325897360 VCOQYIRAHVWICE-LBPRGKRZSA-N 401.375 -0.440 0 50 HBAA Cn1nc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)ccc1=O 299780944 BOYDGAXTPOZRBV-QGZVFWFLSA-N 417.510 -0.141 0 50 HBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(N3CC(=O)NC3=O)cc2)C[C@@H]1O 1529186448 ZTWTYOAWADBNSA-JSGCOSHPSA-N 410.452 -0.933 0 50 HBAA CC(=O)c1c(C)nn(CCC(=O)N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1C 1615965050 DQTFYIVNLWHAGY-CABCVRRESA-N 400.501 -0.197 0 50 HBAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)NC4(C(=O)O)CC4)c3C2=O)C(=O)N1 2325897256 SBPUQEYHFXUSCA-NSHDSACASA-N 414.374 -0.767 0 50 HBAA CS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCO3)[C@H]2CS(=O)(=O)C[C@H]21 77505044 VKABESXMIZZDNJ-UONOGXRCSA-N 400.478 -0.496 0 50 HBAA COCC(=O)N1CCN(C(=O)Cc2sc(C)nc2C)[C@H]2CS(=O)(=O)C[C@H]21 97655595 YHUQFGBEBIYHMJ-QWHCGFSZSA-N 401.510 -0.215 0 50 HBAA O=C(CN1C[C@@H]2CN(C(=O)Cc3cccc(O)c3)C[C@]2(CO)C1)N1CCNCC1 1772702090 JDGLRTVAZKXOMM-UTKZUKDTSA-N 402.495 -0.881 0 50 HBAA O=C(Cn1ncnn1)N[C@@H]1CS(=O)(=O)[C@H]2CN(C3Cc4ccccc4C3)C[C@@H]12 1857690286 FNOKLMNPHDVIPD-BBWFWOEESA-N 402.480 -0.946 0 50 HBAA O=C(Cn1cnnn1)N1CCC[C@@](O)(CN2CCN(c3ccc(F)cc3)CC2)C1 1857710901 WKVLKVKFPYIPQM-LJQANCHMSA-N 403.462 -0.012 0 50 HBAA CN(C)S(=O)(=O)C[C@@H]1CN(CC(=O)Nc2nnc(C3CCC3)s2)C[C@H]1O 1857717649 RCKVOSQEYLCCAO-NWDGAFQWSA-N 403.530 -0.072 0 50 HBAA CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCCN2CCC[C@@H](CO)C2)cc1 670466319 ONJQROBDXPOLTL-CQSZACIVSA-N 420.557 -0.113 0 50 HBAA C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(S(=O)(=O)c3ccc4ccccc4c3)CCN2C1=O 14542507 SJOGUAFRBAOELL-JLZZUVOBSA-N 403.460 -0.080 0 50 HBAA O=C1CN(CC(=O)NC2(CO)CN(C(=O)CCSc3ccccc3)C2)C(=O)N1 1875345506 ACKRQDUOMKDIOB-UHFFFAOYSA-N 406.464 -0.590 0 50 HBAA O=C(OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCCN1C(=O)OCc1ccccc1 2128442 XWRDYAXBPAPLJE-NTCWUJLTSA-N 411.407 -0.869 0 50 HBAA biogenic NCCCCNC(=O)COc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325899205 UAVNAXQOJXQSDN-CQSZACIVSA-N 402.407 -0.678 0 50 HBAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12406667 ULXDFYDZZFYGIY-LIBKGXAOSA-N 409.355 -0.974 0 50 HBAA biogenic Cn1c(O)nc(=O)c2nc(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)nc21 240465945 GBQHBSIAQLFSAZ-GFCCVEGCSA-N 413.390 -0.121 0 50 HBAA C[C@@](CNC(=O)CSc1nncs1)(NC(=O)CN1CC(=O)NC1=O)C1CC1 1875346057 RHHKLKHMUOQNTG-HNNXBMFYSA-N 412.497 -0.417 0 50 HBAA C[C@H]1SC[C@@H](C(=O)N[C@H](CC(=O)N2CCC[C@H]2C(=O)O)Cc2cnc[nH]2)NC1=O 71773462 KKMIYNGUHHOSMX-XWUBHJNHSA-N 423.495 -0.477 0 50 HBAA 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 575409052 AFHJQYHRLPMKHU-XXWVOBANSA-N 418.398 -0.891 0 50 HBAA NC(=O)Cc1nc(-c2ccc(N3CCOCC3)nc2)n([C@H]2CCS(=O)(=O)C2)n1 1857677388 ZLZKBDNMFYVTEN-ZDUSSCGKSA-N 406.468 -0.436 0 50 HBAA CS(=O)(=O)N1CCN(C(=O)C[C@H]2N=C(O)N(Cc3cccc(F)c3)C2=O)CC1 252539826 OLPVHZQFGPRDNT-CQSZACIVSA-N 412.443 -0.056 0 50 HBAA Cc1noc(C)c1S(=O)(=O)NCC[C@H]1COCCN1CCN1CCOCC1 1857731452 JLZCIEYBDXMRJI-INIZCTEOSA-N 402.517 -0.007 0 50 HBAA CN1CCN(c2ccc(C(=O)N3C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C3)cc2)CC1 1529113226 CPXQDENQYNRIHE-WMZOPIPTSA-N 410.540 -0.237 0 50 HBAA COCC(=O)N1C[C@@H]2CN(C(=O)Cn3c(=O)oc4ccccc43)C[C@]2(C(=O)O)C1 426399176 HOUCOTBTUYQELA-BUXKBTBVSA-N 403.391 -0.388 0 50 HBAA COc1cccc([C@H](C(=O)O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1 1506419072 WUAMMWXHADUBPC-QGZVFWFLSA-N 412.512 -0.069 0 50 HBAA COc1nc(C)ccc1C(=O)NC1(CNC(=O)C[C@@H]2CC(=O)NC2=O)CCOCC1 1875361716 ZGRQRHDEZPHOSR-CYBMUJFWSA-N 418.450 -0.153 0 50 HBAA Cc1n[nH]c(CC(=O)N2CCn3nc(CCC(=O)N4CCC(O)CC4)cc3C2)n1 91974041 GCVWJYDPXPAZQX-UHFFFAOYSA-N 401.471 -0.190 0 50 HBAA Cc1nonc1C(=O)N1CCO[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)[C@@H]2CNC(=O)N2)C1 1857674199 WUEZEGRVYBDBBE-CVXDAYKESA-N 404.427 -0.576 0 50 HBAA O=C(c1ccc(O)c(F)c1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 767299449 QDCINVLLSNIPLI-GFCCVEGCSA-N 406.457 -0.194 0 50 HBAA CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)c3ccc4c(=O)n(C)cnc4c3)C[C@H]2CO1 1857731183 MNHAJKBVOZMPCQ-PMPSAXMXSA-N 413.478 -0.017 0 50 HBAA COC[C@H](C)N1CCN(C(=O)COCC(=O)N2CCN([C@H](C)COC)CC2)CC1 2325723882 JACBREDPJAPVON-HDICACEKSA-N 414.547 -0.639 0 50 HBAA COc1ccc2cc1OCc1cn(nn1)CCCC(=O)N1C[C@@H](O)[C@@H](C1)NC2=O 1704318513 OXSHWDKNSODDPW-HUUCEWRRSA-N 401.423 -0.039 0 50 HBAA CNC(=O)c1nn(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 2733029 NDYFRTISYWUMLK-GFCCVEGCSA-N 423.499 -0.139 0 50 HBAA COc1cccc([C@@H](C(=O)O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1 1506419071 WUAMMWXHADUBPC-KRWDZBQOSA-N 412.512 -0.069 0 50 HBAA COCCC(=O)N1C[C@H]2CN(C(=O)C3CCN(C(=O)N(C)C)CC3)C[C@]2(CO)C1 1772708101 BBAHFSJIMLBUFM-JXFKEZNVSA-N 410.515 -0.304 0 50 HBAA Cc1nc2ncnn2c(C)c1CCC(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1857738928 FGPCDHAOEBOOSM-ZFWWWQNUSA-N 410.500 -0.616 0 50 HBAA COCC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3cc(=O)c4ccccc4[nH]3)C[C@@H]12 1857686667 BGZXVKQPJCEWPT-LESCRADOSA-N 405.476 -0.112 0 50 HBAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2C[C@H](O)COc1ccccc1 8934535 AHFUHNLZHGRMQO-JTQLQIEISA-N 405.436 -0.559 0 50 HBAA NS(=O)(=O)c1ccc(CNC(=O)c2ccc(CN3CCC[C@@H]3CO)[nH]c2=O)cc1 77354214 SAOZVIKZITWOOK-OAHLLOKOSA-N 420.491 -0.091 0 50 HBAA Cn1c(C(=O)N2CC[C@@]34O[C@H](c5ccccc5)CN3C(=O)C[C@@H]24)cc(=O)n(C)c1=O 1857726228 XVTUDKXEYBZQGG-MRUHUIDDSA-N 410.430 -0.001 0 50 HBAA Cn1nccc1CCC(=O)N1CCCN(C(=O)CCn2ccc(O)nc2=O)CC1 1529091804 RASKDYLLLIDRIW-UHFFFAOYSA-N 402.455 -0.234 0 50 HBAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2C[C@@H](O)COc1ccc(Cl)cc1 2475336 ODZDFAJGKZBKMP-LLVKDONJSA-N 409.830 -0.079 0 50 HBAA biogenic,in-vitro CN1C(=O)CCCN(S(C)(=O)=O)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857725752 LGQZALBYOVVQAM-CYBMUJFWSA-N 411.528 -0.089 0 50 HBAA 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CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 625890 PGRZYKLQKOJFFL-ZDUSSCGKSA-N 402.455 -0.163 0 50 HBAA CCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCNC3=O)C2)cc1F 253427996 HKXUTCWBFFDDRU-UHFFFAOYSA-N 406.461 -0.015 0 50 HBAA O=C(CN1CCOCC1)N1C[C@@H]2CN(C3CSCCSC3)C[C@]2(CO)C1 1772807274 LSOUASNZWRIIPW-MAUKXSAKSA-N 401.598 -0.080 0 50 HBAA Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O[C@@H]2CCC(=O)NC2=O)cc1C 1875261137 SYOCFDVFWAOYGM-AEGPPILISA-N 410.448 -0.224 0 50 HBAA COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 31160363 RARUJUZFKGDIOM-RAEVTNRLSA-N 408.363 -0.965 0 50 HBAA biogenic,in-vitro CN1CCN(C(=O)Cn2ccc(=NC(=O)c3ccc4nnc(S)n4c3)[nH]2)CC1 2325781665 YQOWGGIQVDFXTL-UHFFFAOYSA-N 400.468 -0.337 0 50 HBAA 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 195842238 FPUXKXIZEIDQKW-YNBZGERRSA-N 408.403 -0.340 0 50 HBAA Cc1ccn(CC(=O)N2CCN(C(=O)c3ccccn3)[C@H]3CS(=O)(=O)C[C@H]32)n1 1565507143 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O=C(Cn1c(=O)c(=O)[nH]c2ccccc21)N1CC[C@H](S(=O)(=O)N2CCCC2)C1 1875263237 GNXLADHGJGMDPP-ZDUSSCGKSA-N 406.464 -0.284 0 50 HBAA Nc1nc(/C(=C\CC(=O)O)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1 31261238 UNJFKXSSGBWRBZ-LENMNQICSA-N 410.433 -0.048 0 50 HBAA O=C(CCc1n[nH]c2c1CCCC2)N1CCN(S(=O)(=O)N2CCOCC2)CC1 1506404424 HSHDJKFUMQYTLG-UHFFFAOYSA-N 411.528 -0.058 0 50 HBAA CNC(=O)CCC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 71416357 MHCYGYMNLIAMLP-QGZVFWFLSA-N 407.559 -0.010 0 50 HBAA COCCc1noc(CN2C[C@H]3CN(C(=O)c4cccc(N)n4)C[C@@]3(CO)C2)n1 1772712911 VBUXLPFHGAVYRM-ORAYPTAESA-N 402.455 -0.198 0 50 HBAA 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 17042724 PCWVNHHXSDHRDP-ARFHVFGLSA-N 420.367 -0.203 0 50 HBAA CCC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3cn[nH]c3)CC2)[C@H]1O 1704315226 XJMXJMDXTAFPSB-ZWKOTPCHSA-N 407.471 -0.433 0 50 HBAA 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 3982483 OJMMVQQUTAEWLP-KIDUDLJLSA-N 406.545 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420.557 -0.018 0 50 HBAA Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@H]2CN(C(=O)c3cncn3C)C[C@@]2(CO)C1 1772811874 ZWPLAMKMNUILKD-DYVFJYSZSA-N 408.484 -0.485 0 50 HBAA Cn1c(O)nnc1CCNC(=O)[C@@]12CCCCN1C[C@@H](NC(=O)c1cnccn1)C2 1857685683 PJVVXIINQZUJPI-DJJJIMSYSA-N 414.470 -0.604 0 50 HBAA 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 239173647 OJMMVQQUTAEWLP-KPYGTAOTSA-N 406.545 -0.857 0 50 HBAA biogenic COCCn1nnc([C@@H]2CN(C(=O)CN3C(=O)COc4ccc(C)cc43)CCO2)n1 2100473670 TVWASHMIESPWFO-INIZCTEOSA-N 416.438 -0.047 0 50 HBAA O=C1CN(CC(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)C(=O)N1 95519582 GSPYWZYYALFKRB-UHFFFAOYSA-N 400.439 -0.426 0 50 HBAA COC[C@H](C)N1CCN(C(=O)COCC(=O)N2CCN([C@@H](C)COC)CC2)CC1 2325723884 JACBREDPJAPVON-ROUUACIJSA-N 414.547 -0.639 0 50 HBAA COCCN1CCC[C@@](O)(CN2CCN(c3cc(C)nc4ncnn34)CC2)C1=O 67785959 HNBLMUHOQXBJQK-LJQANCHMSA-N 403.487 -0.445 0 50 HBAA 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 195842241 FPUXKXIZEIDQKW-KQNZOJKTSA-N 408.403 -0.340 0 50 HBAA biogenic,in-vitro CN(C)S(=O)(=O)NCC[C@@H]1COCCN1Cc1cc(=O)n2ccsc2n1 1857732504 UAZLIIWALXSKGR-CYBMUJFWSA-N 401.514 -0.257 0 50 HBAA COCC(=O)N1CCN(C(=O)c2ccc(COC)s2)[C@H]2CS(=O)(=O)C[C@H]21 95524798 PUOKPCXUQKXJOS-OLZOCXBDSA-N 402.494 -0.009 0 50 HBAA 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@]12O 101186547 FPUXKXIZEIDQKW-MMCGJUGDSA-N 408.403 -0.340 0 50 HBAA endogenous,in-man COCCNC(=O)c1cn(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nn1 2325894726 KSNZKRRDITWUIC-HNNXBMFYSA-N 412.406 -0.596 0 50 HBAA C[C@@H](NC(=O)C1CCC1)C(=O)NC1([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)CC1 1875322633 ZGEVKMGSJSIRCB-TZMCWYRMSA-N 414.528 -0.662 0 50 HBAA C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)CC2CC(=O)NC(=O)C2)C[C@@H](O)C1 1875361721 ZNBVVWAZKJYWFU-GDBMZVCRSA-N 417.462 -0.072 0 50 HBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Cl)cnn3C)[C@@H]2SC1 13958146 HMWXGLJYOWGGTI-XPTSAGLGSA-N 414.827 -0.011 0 50 HBAA Cn1cc(S(=O)(=O)N2CCN(C(=O)c3snnc3C3CC3)CC2)cc1C(N)=O 328593578 LOZDNGRENMLAOC-UHFFFAOYSA-N 424.508 0.000 0 50 HBAA COCC(=O)N1CC(=O)N2[C@H](C[C@@H](C(=O)NCc3n[nH]c(C)n3)[C@H]2CC(C)C)C1 1857707311 NCNTYWWXZXVMKG-RBSFLKMASA-N 406.487 -0.150 0 50 HBAA O=C(NCc1nc(-c2ncccn2)no1)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1 96180556 WEZCCXWCMLNPKT-CHWSQXEVSA-N 401.427 -0.773 0 50 HBAA O=C([C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccncc4)C(=O)[C@H]13)O2)N1CCS(=O)(=O)CC1 77505862 SQSFTFLFZRCSSU-CLWJZODNSA-N 417.487 -0.337 0 50 HBAA CN(C)C[C@]12CN(C(=O)CN3CCOCC3)C[C@@H]1CN(C(=O)c1cccn1C)C2 1772809946 AUDORZMCHSRATC-DYESRHJHSA-N 403.527 -0.181 0 50 HBAA C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cn1nc2n(c(=O)c1=O)CCC2 1875359460 DSHKDJOEYHTHTN-LBPRGKRZSA-N 406.464 -0.026 0 50 HBAA CC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(C(=O)CCCS(N)(=O)=O)C[C@@H]2O 2100473654 RQVWFYMTUQMHGT-UKBAYJJMSA-N 409.508 -0.206 0 50 HBAA O=C(Cn1cccnc1=O)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 95522954 CEORXAUJYRIPSA-SJORKVTESA-N 402.476 -0.247 0 50 HBAA CN1CCN(C(=O)[C@@H]2CCCN(C3CCN(C(=O)C4(C(N)=O)CC4)CC3)C2)CC1 67967171 QCCBGKHLUHUKSF-MRXNPFEDSA-N 405.543 -0.271 0 50 HBAA CN(C)CCn1cc(NC(=O)C[C@H]2CN(C(=O)c3ccon3)CCS2(=O)=O)cn1 952876366 OGPSMGOBOOPGPZ-AWEZNQCLSA-N 424.483 -0.299 0 50 HBAA COC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O 248021295 FGDWWVOFLSXSRT-BTTYYORXSA-N 419.477 -0.280 0 50 HBAA Cn1c(C(=O)N2CCO[C@]3(CCN(CCC(F)(F)F)C3)C2)cc(=O)n(C)c1=O 1857688347 DYQMGJSLYZAVBO-INIZCTEOSA-N 404.389 -0.047 0 50 HBAA O=C(O)CNC(=O)CNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 4552284 OMESMPHRMKTBON-CQSZACIVSA-N 403.395 -0.436 0 50 HBAA COc1cc(CN2C[C@H]3CN(C(=O)CNS(C)(=O)=O)C[C@]3(CO)C2)ccc1F 1772811685 XGSGJIUPCPTSKW-KSSFIOAISA-N 415.487 -0.364 0 50 HBAA COCCNC(=O)c1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 2325894727 KSNZKRRDITWUIC-OAHLLOKOSA-N 412.406 -0.596 0 50 HBAA O=C1NC[C@@H](C(=O)N[C@H]2CCCC[C@@]23CCN(C(=O)c2cnc4[nH]nnc4c2)C3)N1 1875359217 YFWRMFJCFZJTAH-NJSLBKSFSA-N 412.454 -0.075 0 50 HBAA C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)CC2CC(=O)NC(=O)C2)C[C@@H](O)C1 1875361722 ZNBVVWAZKJYWFU-GOEBONIOSA-N 417.462 -0.072 0 50 HBAA CC[C@@H](NC(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325896592 ARCVVRWWVNXGQA-OLZOCXBDSA-N 403.391 -0.194 0 50 HBAA C[C@H](C(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1)N1CCc2ccccc2C1 252671296 NESMFXHUDKMHMP-AYOQOUSVSA-N 407.536 -0.265 0 50 HBAA CN1CC[C@]2(C(=O)N3CC4(CNC(=O)N4)C3)CCCN(C(=O)c3ncc[nH]3)[C@H]2C1 1857691571 QJZDPYSDCREUCD-ORAYPTAESA-N 401.471 -0.770 0 50 HBAA CO[C@H]1C[C@@H](C(=O)NCCc2cnn[nH]2)CC[C@@H]1NC(=O)c1ccn(C)c(=O)c1 1857695076 SNMRXSUQXYSUAP-RCBQFDQVSA-N 402.455 -0.224 0 50 HBAA COCCN(CC(=O)O)C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325896060 PTMVKHDKVOJQKC-AWEZNQCLSA-N 403.391 -0.379 0 50 HBAA O=C(OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCCN1C(=O)OCc1ccccc1 299872873 XWRDYAXBPAPLJE-PURPPNFBSA-N 411.407 -0.869 0 50 HBAA CN(C)C(=O)CN1CC2(CCN(CC[C@@H]3CCS(=O)(=O)C3)CC2)OCCC1=O 1704304060 MPQYVZYTUPNAKD-MRXNPFEDSA-N 415.556 -0.017 0 50 HBAA C[C@@]1(C2CCN(C(=O)[C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)NC(=O)NC1=O 750069307 JDVYQAKMKCHMIC-DYVFJYSZSA-N 407.452 -0.447 0 50 HBAA COC(=O)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C 22341481 LWOGIKDMKDMDKI-YLQAJVPDSA-N 422.482 -0.803 0 50 HBAA NCCOCCOCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1501018240 MLEMYVHFCQRNSZ-CYBMUJFWSA-N 418.406 -0.982 0 50 HBAA N=c1[nH]c(C(=O)N[C@@H]2CN3CCCC[C@@]3(C(=O)NCCn3cncn3)C2)cs1 1875240810 FRVBHKPHTIAAPH-SJCJKPOMSA-N 404.500 -0.310 0 50 HBAA CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 625893 PGRZYKLQKOJFFL-CYBMUJFWSA-N 402.455 -0.163 0 50 HBAA COC(=O)c1ccc2ccccc2c1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O 245227886 XMJHZTRWQLYYPD-DYWWHBPLSA-N 405.403 -0.051 0 50 HBAA CN(C)c1nc2c(c(N3CCC(O)CC3)n1)CN(C(=O)c1nc(=O)n(C)[nH]1)CC2 2356157461 MABMJZCVTIJWEW-UHFFFAOYSA-N 402.459 -0.876 0 50 HBAA O=C1C[C@@H](N2CCOCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 19867629 OWGDCZRMNYTQNX-MRXNPFEDSA-N 409.464 -0.328 0 50 HBAA 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 100017511 FPUXKXIZEIDQKW-WDLLEOQQSA-N 408.403 -0.340 0 50 HBAA biogenic,in-vitro COCCN=c1[nH]c(N(C)C)nc2c1CCC21CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 1857707225 JGCCSHHCYWMMQV-AWEZNQCLSA-N 416.526 -0.035 0 50 HBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cnc(C)[nH]c1=O)CC2 95520599 GCZISSFKVPPGGM-UHFFFAOYSA-N 400.439 -0.036 0 50 HBAA O=C1NC(=O)[C@]2(CCCN(c3ncnc4c3ncn4CC3(CO)CCOCC3)C2)N1 1875269231 NWLQSFFZUKWVQU-LJQANCHMSA-N 415.454 -0.206 0 50 HBAA COc1ccc(OC[C@@H](O)Cn2c(NCCN)nc3c2c(=O)[nH]c(=O)n3C)cc1 6444861 RGNBWDBFWRKGDB-NSHDSACASA-N 404.427 -0.758 0 50 HBAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2CCOc1ccccc1 20357988 NIPVNHGQIVRMII-UHFFFAOYSA-N 414.466 -0.383 0 50 HBAA CN=c1nc(C(=O)N2CCCC2)c2c([nH]1)CCN(C(=O)[C@@H]1CCc3ncnn3C1)C2 1857717572 ZAZCPIGYHZLPPF-CYBMUJFWSA-N 410.482 -0.085 0 50 HBAA 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 2084393506 AFHJQYHRLPMKHU-QXPYIBBRSA-N 418.398 -0.891 0 50 HBAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)CN)C[C@@H]1NC2=O 952856699 AGMUIJCCUSNNLY-YOEHRIQHSA-N 416.438 -0.836 0 50 HBAA COC(=O)C1(O)CCN(c2ncnc3c2ncn3C[C@H](CO)[C@@H]2CCOC2)CC1 1875269332 XKFSEYMGGLBCEC-ZIAGYGMSSA-N 405.455 -0.024 0 50 HBAA COC[C@](C)(O)C(=O)N[C@@H]1CC[C@H](NC(=O)c2cn(Cc3ccccn3)nn2)C1 2325839502 VQNFDNJWGPGEGF-KSMMKXTCSA-N 402.455 -0.114 0 50 HBAA Cc1c(C)[n+]([O-])c([C@@H](c2cccc(O)c2)C2C(=O)NC(=O)NC2=O)n1-c1nc[nH]n1 409415538 NZIQHLNOGAGKKK-LBPRGKRZSA-N 411.378 -0.335 0 50 HBAA Cc1cc([C@](C)(O)CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C)o1 225541310 KAZVQQLZQUKGOQ-ARJPQFTPSA-N 419.438 -0.033 0 50 HBAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CN(C(=O)c3c[nH]c4ccccc34)C[C@@H]2[C@H]1C(=O)NCCO 2356157300 JGDYHQQMIWSMFC-OURYULJISA-N 401.463 -0.048 0 50 HBAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1 9392058 RHUQMUXABKECTB-UHFFFAOYSA-N 416.511 -0.232 0 50 HBAA O=C(NC[C@H]1CCCC(F)(F)C(=O)N1)C(=O)NC[C@H]1CCCC(F)(F)C(=O)N1 2325816833 BNVIPTGOYGWLHU-NXEZZACHSA-N 410.368 -0.173 0 50 HBAA CN(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CCN(C)C)C(=O)[C@H]21 245247944 ZJIMJQMTZRUCMJ-BRWNEANESA-N 414.506 -0.626 0 50 HBAA CCCS(=O)(=O)NCc1ccc(S(=O)(=O)NC[C@H]2CN(C)CCN2)cc1 2325874558 RLLWJFMFLDPTHA-HNNXBMFYSA-N 404.558 -0.302 0 50 HBAA Cn1c(=O)c2cc(S(=O)(=O)NC[C@H]3[C@H]4CNC[C@]45CC[C@H]3O5)ccc2n(C)c1=O 1704342491 DFRSXYAVRXJVES-XWESNNAXSA-N 420.491 -0.718 0 50 HBAA O=C(O)[C@@H]1CSCN1C(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1 247392781 LQXFXFUJEOAJKR-DRZSPHRISA-N 404.441 -0.064 0 50 HBAA C[C@H](C(=O)N[C@@H]1[C@@H]2CCCN(C(=O)c3ccc(C(N)=O)[nH]3)[C@H]21)N1C(=O)CCC1=O 1875322576 XJKKMTKRCRSALI-GYHMKYFYSA-N 401.423 -0.630 0 50 HBAA COc1ccc(OC[C@H](O)Cn2c(NCCN)nc3c2c(=O)n(C)c(=O)n3C)cc1 6444930 UGGPKROURWAUNA-GFCCVEGCSA-N 418.454 -0.747 0 50 HBAA C[C@H](C(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1)N1CCc2ccccc2C1 252671294 NESMFXHUDKMHMP-ATZDWAIDSA-N 407.536 -0.265 0 50 HBAA CC(C)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1 952979020 ZBZRUGMDKOJYHT-KRWDZBQOSA-N 401.577 -0.257 0 50 HBAA O=C1CC[C@@]2(CCCN(C(=O)CN3C(=O)CNC3=O)C2)CN1CCc1c[nH]cn1 95529553 GRSUDRRKSMFIJK-LJQANCHMSA-N 402.455 -0.265 0 50 HBAA O=C(CN1CC(=O)NC1=O)NC[C@@H]1CCC[C@H](NC(=O)CCc2cnccn2)C1 1857670758 GHBVBPRANCCPJR-KGLIPLIRSA-N 402.455 -0.248 0 50 HBAA CC[C@H]1[C@@H](C(=O)NCCOC)C[C@H]2CN(C(=O)c3cnc4cccnn34)CC(=O)N21 1857723225 WUANMMXSDXLCCY-KKUMJFAQSA-N 414.466 -0.057 0 50 HBAA COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@]1(C)CC2(CCNCC2)OC[C@@H]1O 1704302980 UQWUBJILDTVVRI-RDJZCZTQSA-N 413.496 -0.266 0 50 HBAA O=C(CCn1cnnn1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857687395 VTPFBEGGTNNUTB-QGZVFWFLSA-N 405.503 -0.471 0 50 HBAA CC(C)(C(N)=O)N1CCN(c2ncnc3c2ncn3C2CC(CO)(CO)C2)CC1 1875269346 YYOSBTHSGCNCSD-UHFFFAOYSA-N 403.487 -0.482 0 50 HBAA COCC(=O)N1CCN(C(=O)c2ccc3nccnc3c2)[C@H]2CS(=O)(=O)C[C@H]21 97137938 WCRAVPOEQGDOHM-CVEARBPZSA-N 404.448 -0.274 0 50 HBAA CN(C)C(=O)CN1CC2(CCN(CC[C@H]3CCS(=O)(=O)C3)CC2)OCCC1=O 1704304050 MPQYVZYTUPNAKD-INIZCTEOSA-N 415.556 -0.017 0 50 HBAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)[C@@H]1COC(=O)N1)CCCC(=O)NCCO2 1857671577 VNNLVJYBWCLHKQ-HNNXBMFYSA-N 418.450 -0.049 0 50 HBAA COc1ccccc1-n1cc(CN2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)cn1 14740694 MMOLLOXJSDBEND-BPQIPLTHSA-N 411.462 -0.131 0 50 HBAA NC(=O)Cc1nc(-c2ccc(N3CCOCC3)nc2)n([C@@H]2CCS(=O)(=O)C2)n1 1857677387 ZLZKBDNMFYVTEN-CYBMUJFWSA-N 406.468 -0.436 0 50 HBAA O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCCN1C(=O)OCc1ccccc1 1857741604 XWRDYAXBPAPLJE-RPSTWBSGSA-N 411.407 -0.869 0 50 HBAA O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O 6092746 BZYKNVLTMWYEFA-ZJKJAXBQSA-N 408.359 -0.745 0 50 HBAA biogenic,in-vitro Cn1cnc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)c2n[nH]c3ccccc23)c1 1775978125 LTBYFTUIWXALOQ-ZIAGYGMSSA-N 402.436 -0.378 0 50 HBAA Cn1ccc(=NC(=O)CN2CCO[C@@]3(CCN(C(=O)c4cncc(F)c4)C3)C2)[nH]1 1857683122 CURPAJLRXDRZNN-IBGZPJMESA-N 402.430 -0.068 0 50 HBAA CCC(=O)Nc1nnc(S(=O)(=O)NC(=O)c2nnn([C@H]3CCOC3)c2C)s1 2325841338 PEIVZBIFTNRVRC-QMMMGPOBSA-N 415.457 -0.133 0 50 HBAA O=C(N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1nnc2n1CCCC2)c1ccccc1 1772815699 TXBOHOPWIZEULP-UONOGXRCSA-N 403.464 -0.060 0 50 HBAA Cc1nc(CCNC(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccc(=O)n(C)c3)C2)no1 1875240716 XZIROPZJPCBLMW-NWANDNLSSA-N 403.439 -0.305 0 50 HBAA O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(c2ccccn2)CC1 71279597 PRPJCNPDFSFTLV-CQSZACIVSA-N 405.480 -0.104 0 50 HBAA Cc1nc2ncnn2c(C)c1CCC(=O)N1C[C@H]2[C@@H](N(C)C)CS(=O)(=O)[C@H]2C1 1857699724 WOJSPCJRUNSLGN-JYJNAYRXSA-N 406.512 -0.141 0 50 HBAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@H](O)COc1ccccc1 828768 PAOWQLOMPFANJX-ZDUSSCGKSA-N 401.423 -0.300 0 50 HBAA CC(C)(C)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@@H]3C1=O 77406455 FQFZTXCAVUMHKW-HRLGVUPISA-N 411.524 -0.082 0 50 HBAA COc1cc(CN2C[C@H]3CN(C(=O)CNS(C)(=O)=O)C[C@@]3(CO)C2)ccc1F 1772811683 XGSGJIUPCPTSKW-KBXCAEBGSA-N 415.487 -0.364 0 50 HBAA O=C(CNS(=O)(=O)c1ccccc1)NCCNS(=O)(=O)NCC(F)(F)F 2325736128 JMJRQUKMBLCKRH-UHFFFAOYSA-N 418.419 -0.933 0 50 HBAA COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1 248154588 YDVLBCYELIMFHS-BFPDHSSHSA-N 401.379 -0.301 0 50 HBAA COCCC(=O)N1C[C@H]2CN(C(=O)C3CCN(C(=O)N(C)C)CC3)C[C@@]2(CO)C1 1772708102 BBAHFSJIMLBUFM-OXJNMPFZSA-N 410.515 -0.304 0 50 HBAA Cc1cc(C)n(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)c2cnccn2)n1 1772804303 LOJAMQXGYKUJRF-LSDHHAIUSA-N 406.468 -0.608 0 50 HBAA Cn1ccnc1[C@@]1(CNC(=O)c2ccc(S(=O)(=O)C3CC3)cc2)NC(=O)NC1=O 1875273620 URZPREHTZWETCA-GOSISDBHSA-N 417.447 -0.179 0 50 HBAA CCS(=O)(=O)NCC(=O)N[C@]12C[C@H]1CN(C(=O)C[C@@H](C)N1CCCC1=O)C2 1875322396 REFMRPISWYHSSA-IGCXYCKISA-N 400.501 -0.956 0 50 HBAA C[C@@H](CNC(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897145 PLMBDSYNASXGGB-GWCFXTLKSA-N 403.391 -0.337 0 50 HBAA Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3F)CC2)n(C)c1=O 917439 CVSGHRQELTUIIA-UHFFFAOYSA-N 400.414 -0.078 0 50 HBAA O=C(CCn1cnnn1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857734294 OSFMNGBHYRPDCK-UHFFFAOYSA-N 414.470 -0.098 0 50 HBAA C[C@@H](NC(=O)C1CCC1)C(=O)NC1([C@H]2CCN(C(=O)CNS(C)(=O)=O)C2)CC1 1875322632 ZGEVKMGSJSIRCB-OCCSQVGLSA-N 414.528 -0.662 0 50 HBAA C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cn1nc2n(c(=O)c1=O)CCC2 1875359459 DSHKDJOEYHTHTN-GFCCVEGCSA-N 406.464 -0.026 0 50 HBAA Cn1ncnc1CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CCc2cnccn2)C1 2100540116 DSRNSTLGKGPZRZ-NUEKZKHPSA-N 401.471 -0.458 0 50 HBAA CC(=O)NCc1cn(C2CCN(C(=O)c3cc(S(N)(=O)=O)cn3C)CC2)nn1 1875358028 GUGOVRBHGCYXDZ-UHFFFAOYSA-N 409.472 -0.623 0 50 HBAA Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CN(C(=O)c3cncn3C)C[C@@]2(CO)C1 1772811875 ZWPLAMKMNUILKD-GUYCJALGSA-N 408.484 -0.485 0 50 HBAA COCCc1noc(CN2C[C@H]3CN(C(=O)c4cccc(N)n4)C[C@]3(CO)C2)n1 1772712910 VBUXLPFHGAVYRM-DJJJIMSYSA-N 402.455 -0.198 0 50 HBAA O=C(CN1CC[C@@]2(C1)CN(C(=O)CCc1cnccn1)CCO2)N1CCNCC1 1857684517 RDLUUJWQBKPYAJ-HXUWFJFHSA-N 402.499 -0.856 0 50 HBAA CN1C(=O)COc2ccc(C(=O)N3CCC[C@](O)(CN4CCNC(=O)C4)C3)cc21 1857729111 JRAGVZPYWGKYDX-FQEVSTJZSA-N 402.451 -0.559 0 50 HBAA COC[C@@H](C)N1CCN(C(=O)COCC(=O)N2CCN([C@H](C)COC)CC2)CC1 2325723883 JACBREDPJAPVON-QZTJIDSGSA-N 414.547 -0.639 0 50 HBAA CC(C)CN(C)CCCN1CC2(CCN(C(=O)[C@H]3CNCC(=O)N3)CC2)OC1=O 77428524 OOSOVOGCMRZLLS-MRXNPFEDSA-N 409.531 -0.134 0 50 HBAA Cc1cc(CN2C[C@H]3CN(C(=O)Cn4cc(C)c(O)nc4=O)C[C@]3(CO)C2)on1 1772808494 RSXOVILMLRHGGI-LIRRHRJNSA-N 403.439 -0.493 0 50 HBAA COCCN=c1[nH]c2cc(C(=O)N3CCO[C@H](c4nnn(C)n4)C3)ccc2n1C 2100548021 SEUYJCLXRYBGQQ-HNNXBMFYSA-N 400.443 -0.209 0 50 HBAA COC(=O)CN1CCN(C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1=O 67856422 JSHOGRJYELXXSD-OAQYLSRUSA-N 403.479 -0.100 0 50 HBAA 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O=C1NC[C@@H](C(=O)N[C@@H]2CCCC[C@]23CCN(C(=O)c2cnc4[nH]nnc4c2)C3)N1 1875359215 YFWRMFJCFZJTAH-IQUTYRLHSA-N 412.454 -0.075 0 50 HBAA O=C(c1ncccc1O)N1C[C@H]2CN(S(=O)(=O)C3CCOCC3)C[C@@]2(CO)C1 1772809858 GHGGGAIPYBDRNE-SCLBCKFNSA-N 411.480 -0.338 0 50 HBAA O=C(Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3)N1C[C@]2(C(=O)O)C[C@]2(C(=O)O)C1 1704309265 MDBRCTVXKMMJLL-HDICACEKSA-N 401.379 -0.773 0 50 HBAA Cc1cc(C(=O)N2CCOC[C@@H](C(=O)N3CCN(c4cnccn4)CC3)C2)nn1C 1857698873 MRYGSPYMEJALHX-INIZCTEOSA-N 413.482 -0.044 0 50 HBAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2noc(C(N)=O)n2)C1 1857693318 RCBCQNQNRPNUSA-QEEYODRMSA-N 420.514 -0.002 0 50 HBAA CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(C)n1 2803713 LMZLCSGPPGMNPY-UHFFFAOYSA-N 402.502 -0.360 0 50 HBAA Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCN4C(=O)CC[C@@H]4C3)ccc21 498768046 INXJNDMQZXOTSG-GFCCVEGCSA-N 400.439 -0.176 0 50 HBAA Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)N(CC(=O)N3C[C@H]4COC[C@H]4C3)C1=O)C2 1776004385 QQKMCQJFBDEFCV-VBQJREDUSA-N 412.446 -0.153 0 50 HBAA Cc1cc(CN2C[C@@H]3CN(C(=O)Cn4cc(C)c(O)nc4=O)C[C@@]3(CO)C2)on1 1772808491 RSXOVILMLRHGGI-AUUYWEPGSA-N 403.439 -0.493 0 50 HBAA O=C(C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1)N1CCOCC1 95501166 IAVRNDZSJMKJAN-UHFFFAOYSA-N 401.467 -0.119 0 50 HBAA CNS(=O)(=O)c1cc(O)c2c(S(=O)(=O)O)cc(S(=O)(=O)NC)cc2c1 2810835 VFUBTBPDXZLGDH-UHFFFAOYSA-N 410.451 -0.392 0 50 HBAA O=C1NC[C@@H](C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)N1 1940196662 YINIYYNEZLSNKE-ZDUSSCGKSA-N 402.455 -0.493 0 50 HBAA CN(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCN(C)C)C(=O)[C@@H]21 245247945 ZJIMJQMTZRUCMJ-ONUKOXERSA-N 414.506 -0.626 0 50 HBAA C[C@H](CC(=O)O)NC(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325897382 VNLXMCYBVOEACN-SKDRFNHKSA-N 416.390 -0.521 0 50 HBAA O=C(N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccns1)c1cc2ncccn2n1 1772813411 ZYINXYUGJPGBJH-WDEREUQCSA-N 406.449 -0.489 0 50 HBAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@@H]2CCC(=O)NC2=O)cc1C 1875261140 SYOCFDVFWAOYGM-VHDGCEQUSA-N 410.448 -0.224 0 50 HBAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CC[C@@H](C(=O)O)C4)cccc3C2=O)C(=O)N1 2325896927 KPMCKTSFYLVVTL-BXUZGUMPSA-N 415.402 -0.241 0 50 HBAA CN(C[C@H](O)CN1CCOCC1)c1ncnc2c1ncn2C1CC(CO)(CO)C1 888097781 OOFJLAOYOFAWJT-HNNXBMFYSA-N 406.487 -0.739 0 50 HBAA CC(=O)c1c(C)nn(CCC(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c1C 1529167044 DQTFYIVNLWHAGY-LSDHHAIUSA-N 400.501 -0.197 0 50 HBAA O=C(CCn1cnnn1)N1C[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@@]2(CO)C1 1772813502 DMGNQAZOJOFLOG-CXAGYDPISA-N 424.458 -0.656 0 50 HBAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2C[C@@H](O)COc1ccccc1 8934536 AHFUHNLZHGRMQO-SNVBAGLBSA-N 405.436 -0.559 0 50 HBAA COC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O 241587946 OYHYAYMOMOVXMC-CLLJXQQHSA-N 422.433 -0.632 0 50 HBAA Cc1cnn(CC(=O)N2CCN(C(=O)c3ccccn3)[C@H]3CS(=O)(=O)C[C@H]32)c1 1565511248 MFYSORDUSKTKRD-CVEARBPZSA-N 403.464 -0.263 0 50 HBAA CC(C)(NC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897455 XNFORWGRUGVBFE-LLVKDONJSA-N 416.390 -0.521 0 50 HBAA Cn1ncc2c(O)nc(N3CCNC(=O)CCN(C(=O)[C@@H]4CCCO4)CC3)nc21 952880233 NLUSLFWNHUJFRW-ZDUSSCGKSA-N 403.443 -0.597 0 50 HBAA Cn1c(=O)c2c(ncn2CCN2CCCN(C(=O)c3ccoc3)CC2)n(C)c1=O 1772706256 MZJNULTZOVTAMP-UHFFFAOYSA-N 400.439 -0.125 0 50 HBAA CCCc1ncncc1C(=O)NCC1CCN(C(=O)CN2CC(=O)NC2=O)CC1 952991408 RHZCBLXOJPYSEY-UHFFFAOYSA-N 402.455 -0.051 0 50 HBAA CN1CC[C@]2(C(=O)NCCc3cnn[nH]3)CCCN(C(=O)Cc3cc[nH]n3)[C@H]2C1 1857693480 YQFRTMCAZBIDBZ-QFBILLFUSA-N 400.487 -0.258 0 50 HBAA O=C(NCC(=O)N1CCCN(C(=O)CNC(=O)c2ccncc2)CC1)c1ccncc1 2325739108 HIUVWEJUYQRSII-UHFFFAOYSA-N 424.461 -0.303 0 50 HBAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N[C@H]4C[C@H](C(=O)O)C4)cccc3C2=O)C(=O)N1 2325897219 REKWPZAXMKFYEX-JTNHKYCSSA-N 415.402 -0.194 0 50 HBAA C[C@H]1[C@H](CNC(=O)C2(C(=O)NC[C@H]3[C@@H](C)N(C)CCN3C)CCC2)N(C)CCN1C 2325732318 SYTRQMKSWVSZMI-RDGPPVDQSA-N 422.618 -0.342 0 50 HBAA C[C@@H](CNC(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897146 PLMBDSYNASXGGB-GXFFZTMASA-N 403.391 -0.337 0 50 HBAA CC1=C2[C@@H](OC1=O)[C@H](O)[C@]13[C@H]4C[C@@H](C(C)(C)C)[C@@]15[C@@H](OC(=O)[C@@H]5O)O[C@]23C(=O)O4 1772820347 MGXAKXRVQRODDX-KNACVLSCSA-N 406.387 -0.420 0 50 HBAA O=C1NC(=O)[C@@]2(CCCN(c3ncnc4c3ncn4CC3(O)CCOCC3)C2)N1 1875269056 BEKPODOBRHRFEW-SFHVURJKSA-N 401.427 -0.454 0 50 HBAA CC[C@@H](NC(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897357 VCCBVLGEYJOMBS-PWSUYJOCSA-N 416.390 -0.521 0 50 HBAA C[C@]1(C2CC2)NC(=O)N(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1=O 248063570 WLWJAAWJSMUEPD-PMUMKWKESA-N 413.496 -0.098 0 50 HBAA CC1=C2[C@@H](OC1=O)[C@H](O)[C@@]13[C@H]4C[C@@H](C(C)(C)C)[C@]15[C@@H](OC(=O)[C@@H]5O)O[C@@]23C(=O)O4 263617148 MGXAKXRVQRODDX-HHFBYKFFSA-N 406.387 -0.420 0 50 HBAA CC(C)C[C@@H]1[C@H](C(=O)N2CCc3nocc3C2)C[C@@H]2CN(CC(N)=O)CC(=O)N21 1857681983 FEJBSPHJLIXDSK-BFYDXBDKSA-N 403.483 -0.008 0 50 HBAA CN1CCCN(C[C@@H]2OCCN(C(=O)CCn3cnnn3)[C@H]2c2cnn(C)c2)CC1 1857710074 GORAKJIULBWWSK-HKUYNNGSSA-N 417.518 -0.597 0 50 HBAA C[C@@H]1CN(CCN2CCN(CCN3CCO[C@H](C)C3)[C@@H](C(=O)N(C)C)C2)CCO1 240321575 FAMDWXUJGPDEHX-VAMGGRTRSA-N 411.591 -0.498 0 50 HBAA COC(=O)C1(O)CCN(c2ncnc3c2ncn3C[C@H](CO)[C@H]2CCOC2)CC1 1875269331 XKFSEYMGGLBCEC-UONOGXRCSA-N 405.455 -0.024 0 50 HBAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)N3CC(O)(C4CC4)C3)C2=O)C(=O)N1 2325899290 ZKGMGPDGPBCARZ-AWEZNQCLSA-N 419.459 -0.407 0 50 HBAA COc1ccc(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)[C@H]2C[C@@H](O)C2)cc1 1775979138 GCRZRQYHIJLLBV-HDEZJCGLSA-N 410.492 -0.203 0 50 HBAA CN1CCn2nc(C(=O)NC3CCN(C4CCS(=O)(=O)CC4)CC3)cc2C1=O 1857677668 LUTTVEKWQYEYFC-UHFFFAOYSA-N 409.512 -0.260 0 50 HBAA O=C(CO)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2cc[nH]n2)C1 2100544720 GRYMRSZCBBDPLV-PLMTUMEDSA-N 419.526 -0.220 0 50 HBAA CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)Cn1ccc(=O)[nH]c1=O)CC2 95518965 AOOOVEJNAFUQLI-UHFFFAOYSA-N 400.439 -0.428 0 50 HBAA CCC(=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 137286547 CREWSAARWKDFND-GWZLXJJCSA-N 403.384 -0.404 0 50 HBAA biogenic Cc1ccc(C(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cc1N1CCNC1=O 1857715614 ZTVDUWNTORBZMC-GOEBONIOSA-N 410.496 -0.151 0 50 HBAA NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)N2CCCN(C(=O)c4ccco4)CC2)[C@@H]3C1=O 1506421845 WPTFTJLAMYRCMY-WGVRVLLMSA-N 416.478 -0.081 0 50 HBAA NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)NCCN2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3CC2)c1 1875351809 JWMSPUZOJNEMEC-SDADXPQNSA-N 421.523 -0.348 0 50 HBAA COc1ccccc1N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 1191931 LIBMEJQYRFRCDH-UHFFFAOYSA-N 412.450 -0.209 0 50 HBAA COCCN1CCN(C[C@@]2(O)CCCN(C(=O)c3cnc4cccnn34)C2)CC1 1857729025 RQSXNSOAPNUHEC-FQEVSTJZSA-N 402.499 -0.040 0 50 HBAA CCNS(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@H]3CS(=O)(=O)C[C@H]3C2)cc1 1875321476 JXEMNVPVBSWWDM-TXEJJXNPSA-N 415.493 -0.574 0 50 HBAA CC(=O)N[C@@H](CC(=O)N(C)C1CCC(NC(=O)c2csc(O)n2)CC1)C(N)=O 1875322546 WELGTKHWYFRZQL-MCIGGMRASA-N 411.484 -0.272 0 50 HBAA COC(=O)[C@@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nnn(C)n1 785886 CLHAZQSCBMUHJZ-SFHVURJKSA-N 400.395 -0.209 0 50 HBAA biogenic Cc1nn2ncccc2c1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC1CCN(C)CC1 1772816504 SUUNEJCRTZLIFN-HUUCEWRRSA-N 406.512 -0.383 0 50 HBAA CN(C)S(=O)(=O)c1ccc(O)c(C(=O)N2CCC[C@H](CS(N)(=O)=O)C2)c1 467516698 OFILRSUCONGIIJ-NSHDSACASA-N 405.498 -0.217 0 50 HBAA O=C1CC[C@H](N2Cc3c(OCC(=O)NC4(C(=O)O)CCC4)cccc3C2=O)C(=O)N1 2325897406 WCUUPWSUPKWZIL-ZDUSSCGKSA-N 415.402 -0.050 0 50 HBAA COc1cc2[nH]c(=O)n(CCN3CCN(C(=O)[C@@H](C)OC)CC3)c(=O)c2cc1OC 19912446 ZAWGFLCUSRJQHA-CYBMUJFWSA-N 420.466 -0.114 0 50 HBAA C[C@@H]1OCC[C@@]1(O)Cn1cnc2c(N(C)C[C@@H](O)CN3CCOCC3)ncnc21 828588507 GTPDPHRJLSXBCD-QMTMVMCOSA-N 406.487 -0.505 0 50 HBAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 100829749 ULXDFYDZZFYGIY-NFOTXUCKSA-N 409.355 -0.974 0 50 HBAA O=C(CN1CCN(c2ncccn2)CC1)N1CCC[C@@]12CCCN(CCO)C2=O 2356167083 IBSOVGYMWRHUNX-HXUWFJFHSA-N 402.499 -0.426 0 50 HBAA Cn1c(C(=O)N2C[C@@H]3CC[C@H](C2)C(=O)N3Cc2cscn2)cc(=O)n(C)c1=O 1616123374 ZIPIPSIXXZJMFB-YPMHNXCESA-N 403.464 -0.196 0 50 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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 669679167 AFHJQYHRLPMKHU-WXEBUNRTSA-N 418.398 -0.891 0 50 HBAA O=C1CCN(C(=O)CC[C@@H]2CCOC2)CCN(c2nccn3nnnc23)CCN1 952879184 HKTUGCAVPGXWPA-CQSZACIVSA-N 402.459 -0.509 0 50 HBAA CCN(CC)S(=O)(=O)CCNC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C 242191330 XEQNIFAEDPTOGI-ZIAGYGMSSA-N 409.516 -0.016 0 50 HBAA O=C(CCc1cnccn1)N1C[C@@H]2CN(C(=O)CN3CCOC3=O)C[C@]2(CO)C1 1772808306 MGTWVWYIFSCFQM-KUHUBIRLSA-N 403.439 -0.859 0 50 HBAA COC(=O)COCc1cn(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875355626 BLCUXIBRRMSFPZ-OAHLLOKOSA-N 413.390 -0.282 0 50 HBAA CCC(=O)Nc1nnc(S(=O)(=O)NC(=O)c2nnn([C@@H]3CCOC3)c2C)s1 2325841337 PEIVZBIFTNRVRC-MRVPVSSYSA-N 415.457 -0.133 0 50 HBAA O=C(Cn1cnnn1)N[C@H]1CC[C@H](C(=O)N2CCN(c3ccncc3)CC2)C[C@@H]1O 1857694957 MSJFJYFVLAGYKO-XIRDDKMYSA-N 414.470 -0.937 0 50 HBAA COCCC(=O)N1C[C@@H]2CN(C(=O)C3CCN(C(=O)N(C)C)CC3)C[C@@]2(CO)C1 1772708103 BBAHFSJIMLBUFM-OXQOHEQNSA-N 410.515 -0.304 0 50 HBAA COC(=O)[C@H]1C(c2ccc(O)c(OC)c2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O 3121874 OYHYAYMOMOVXMC-CHWSQXEVSA-N 422.433 -0.632 0 50 HBAA C[C@@H](C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 1317701360 RUUXAGLYTWNYOK-UMSGYPCISA-N 400.453 -0.603 0 50 HBAA O=C1NC(=O)[C@]2(CCCN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)C2)N1 790234386 MTWRMDXJPPBTBJ-WOJBJXKFSA-N 411.418 -0.420 0 50 HBAA Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(F)cc3)CC2)n(C)c1=O 851783 VVSXECXRCGPLHP-UHFFFAOYSA-N 400.414 -0.078 0 50 HBAA biogenic CCOC(=O)[C@@H](C)NS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325898903 CYMWRVHVZRFDDF-ZWNOBZJWSA-N 423.447 -0.323 0 50 HBAA 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 4245650 FPUXKXIZEIDQKW-VKMVSBOZSA-N 408.403 -0.340 0 50 HBAA biogenic,world CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 28711394 WDVIGZGWJSZZDQ-ZRFIDHNTSA-N 415.299 -0.173 0 50 HBAA Cc1cc(F)ncc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1441796196 JJDWANSKZWPTEH-GFCCVEGCSA-N 405.473 -0.196 0 50 HBAA CNS(=O)(=O)CCNC(=O)[C@]12COC[C@H]1CN(Cc1ccc(OC)c(F)c1)C2 1857699412 TVIKVDIDEJCCLJ-RDTXWAMCSA-N 415.487 -0.052 0 50 HBAA CNC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2c(s1)CCOC21CCNCC1 2356145411 AVNUVYGPFOJKKP-ZDUSSCGKSA-N 406.508 -0.024 0 50 HBAA Cn1c(N)c(-c2c(-c3ccc4c(c3)OCO4)[nH]c3c2c(=O)[nH]c(=O)n3C)c(=O)[nH]c1=O 12427776 YEXRCSGYTZNRSJ-UHFFFAOYSA-N 424.373 -0.413 0 50 HBAA Nc1nc2c(nc(SCCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 12662939 WJEKJRPNJNXFBE-XNIJJKJLSA-N 419.463 -0.352 0 50 HBAA biogenic CNC(=O)N[C@H](C)C(=O)N1C[C@@H](O)[C@H](n2cc(-c3ccc4c(c3)NCCO4)nn2)C1 2325873072 XZYXWLSUERVHBA-HFBAOOFYSA-N 415.454 -0.189 0 50 HBAA 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 4245649 FPUXKXIZEIDQKW-XSTCQPGCSA-N 408.403 -0.340 0 50 HBAA biogenic,in-vitro 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CC(C)(Oc1cccc(-c2nc(=O)o[nH]2)c1)C(=O)N1CCN2[C@@H](CNS2(=O)=O)C1 2325850056 KPPJVHVWGIULBM-LBPRGKRZSA-N 423.451 -0.452 0 50 HBAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)N4C[C@@H]5C[C@H]4CO5)c3C2=O)C(=O)N1 2325896647 CGAATVPIBQQDOI-COPLHBTASA-N 412.402 -0.501 0 50 HBAA COCC(=O)N1CCN(CC(=O)NCc2cccs2)[C@H]2CS(=O)(=O)C[C@H]21 97604190 NCTSWIBFAFZOMN-UONOGXRCSA-N 401.510 -0.680 0 50 HBAA O=C1CCN(C(=O)CC[C@H]2CCCO2)CCN(c2ccc3nnnn3n2)CCN1 952878616 CGINZKILLMMUTN-CQSZACIVSA-N 402.459 -0.367 0 50 HBAA C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)CC2CC(=O)NC(=O)C2)C[C@H](O)C1 1875361723 ZNBVVWAZKJYWFU-HOCLYGCPSA-N 417.462 -0.072 0 50 HBAA CC(=O)N[C@H]1[C@@H](SC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5224482 ZFVQIBIWKBDEPG-OXGONZEZSA-N 405.425 -0.078 0 50 HBAA OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(I)cc23)[C@H](O)[C@@H](O)[C@H]1O 25759914 XNKCQUZRJVDUFR-MBJXGIAVSA-N 421.187 -0.049 0 50 HBAA in-vitro O=C(COc1ccccc1)Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 247800752 FOOYAXZEBFXEJD-GRHWWUNPSA-N 417.378 -0.839 0 50 HBAA COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 48533166 YDVLBCYELIMFHS-XWXWGSFUSA-N 401.379 -0.301 0 50 HBAA C[C@H](NC(=O)C1CCC1)C(=O)NC1([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)CC1 1875322630 ZGEVKMGSJSIRCB-GXTWGEPZSA-N 414.528 -0.662 0 50 HBAA CCOC(=O)C(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)CC1 241277659 LIAQFKUUJBIAAC-UHFFFAOYSA-N 413.452 -0.549 0 50 HBAA CCCc1nnc(N2C[C@@H](C(=O)N3CCN(S(N)(=O)=O)CC3)CC2=O)s1 1857724474 XQRXLEZDGGGFSL-JTQLQIEISA-N 402.502 -0.809 0 50 HBAA COC(=O)c1sc(N2CCN(C(=O)[C@H](CCC(N)=O)NC(C)=O)CC2)nc1C 1875345792 JEHWYMWQYAEJLG-LBPRGKRZSA-N 411.484 -0.343 0 50 HBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)COc1ccc(-n2cnnn2)cc1 1875246492 PRGWWBRJNKYMGN-SWLSCSKDSA-N 410.456 -0.936 0 50 HBAA O=C1NC[C@H](C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)N1 1940196661 YINIYYNEZLSNKE-CYBMUJFWSA-N 402.455 -0.493 0 50 HBAA O=C(N[C@H]1CCN(c2ccccn2)C1)N1CC(N2CCN(CCOCCO)CC2)C1 2325875646 YNFPZCVSXDQMCT-SFHVURJKSA-N 418.542 -0.319 0 50 HBAA Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cnn(C)c2C)CC1 2803391 VNNNAPXCLCMQMI-UHFFFAOYSA-N 402.502 -0.236 0 50 HBAA O=C1CN(CC(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)CCN1 95504280 FSFFHBRMFSJUSX-UHFFFAOYSA-N 400.483 -0.546 0 50 HBAA CCOC(=O)[C@@H](C)NS(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325898902 CYMWRVHVZRFDDF-MFKMUULPSA-N 423.447 -0.323 0 50 HBAA CN(C)CC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cn4ccccc4n3)C[C@@H]12 1857707194 HXRZVXCAIIBEFC-CFVMTHIKSA-N 405.480 -0.750 0 50 HBAA O=C(O)CCCNC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325896695 DQHDWQCTQYIFAO-GFCCVEGCSA-N 416.390 -0.519 0 50 HBAA 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 242390218 AFHJQYHRLPMKHU-AWOWEGRCSA-N 418.398 -0.891 0 50 HBAA endogenous,in-man CC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(C(=O)CN1CC(=O)NC1=O)C[C@@H]2O 2100482329 RBRXIDQLXXNPGN-BAAGSCJXSA-N 400.435 -0.723 0 50 HBAA Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O1 13434873 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CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4261902 ULXDFYDZZFYGIY-SDBHATRESA-N 409.355 -0.974 0 50 HBAA biogenic,in-vitro C[C@H](O)C[C@H]1COCCN1C(=O)C(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F 241515704 OHGQZPZXBOIWEC-MKBNYLNASA-N 422.404 -0.325 0 50 HBAA CCNC(=O)CN1CCCN(C(=O)CCNC2=NS(=O)(=O)c3ccccc32)CC1 170594076 NPCHCKPENWRMLW-UHFFFAOYSA-N 421.523 -0.214 0 50 HBAA O=C1CCN(C(=O)CC[C@@H]2CCOC2)CCN(c2ccc3nnnn3n2)CCN1 952881882 SGTMMNDQQWQXDU-CQSZACIVSA-N 402.459 -0.509 0 50 HBAA Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)N(CC(=O)N3C[C@H]4COC[C@@H]4C3)C1=O)C2 1776004383 QQKMCQJFBDEFCV-GRDNDAEWSA-N 412.446 -0.153 0 50 HBAA O=C(Cn1cnnn1)N1CCc2cc(S(=O)(=O)NC[C@H]3CCCO3)ccc2C1 77322616 RBFHTTJVZYPECR-OAHLLOKOSA-N 406.468 -0.285 0 50 HBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1(OC)CCN(c2cc(O)ncn2)CC1 1857695980 GYCHPGYFSUOSLO-VXGBXAGGSA-N 400.457 -0.904 0 50 HBAA NCCOCCOCCOCCOCCOCCOCCOCCOCCN 200427014 QNNWDQWXZAXENQ-UHFFFAOYSA-N 412.524 -0.963 0 50 HBAA O=C1NCC2(CN(C[C@@]3(O)CCCN(C(=O)c4cnc5ccccn5c4=O)C3)C2)N1 1857720626 CEQBGVAFNQEZCA-FQEVSTJZSA-N 412.450 -0.971 0 50 HBAA O=C(CN1CCN(c2ncccn2)CC1)N1CCC[C@]12CCCN(CCO)C2=O 2356167082 IBSOVGYMWRHUNX-FQEVSTJZSA-N 402.499 -0.426 0 50 HBAA CC(=O)OC[C@@H]1O[C@H](SC(=N)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 255982914 KFSDELSPBPIZQI-MEBFFEOJSA-N 406.413 -0.304 0 50 HBAA O=C1NC(=O)[C@]2(CCCN(c3ncnc4c3ncn4C[C@H](O)[C@@H]3CCCO3)C2)N1 1875269342 YNUOMYWTXYLHQN-OAVHHTNSSA-N 401.427 -0.455 0 50 HBAA Cc1nnnn1-c1ccc(CC(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cc1 1529168025 UDEQRONEWYXLHM-GOEBONIOSA-N 408.484 -0.776 0 50 HBAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CC[C@H](C(=O)O)C4)cccc3C2=O)C(=O)N1 2325896930 KPMCKTSFYLVVTL-SMDDNHRTSA-N 415.402 -0.241 0 50 HBAA COC(=O)[C@]12CN(C(=O)[C@H]3OCC(=O)N[C@@H]3c3ccccc3)C[C@@]1(C(=O)OC)C2 2356151683 UEMQOJJLPQDXLA-ITKAJJHTSA-N 402.403 -0.193 0 50 HBAA O=C(CO)N[C@@H]1CN2CCCC[C@@]2(C(=O)NC2CCN(c3cnccn3)CC2)C1 1857693933 STWLNONMQBTAJC-JXFKEZNVSA-N 402.499 -0.333 0 50 HBAA COC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)N1CC[C@@H](NC(=O)[C@@H]2CN3CCN2CC3)C1 2325872947 SRHZHHDIRWJTFS-UESMBRTFSA-N 416.522 -0.295 0 50 HBAA Cc1nc2ncnn2c(C)c1CCC(=O)N1C[C@H]2COC[C@@H]1CN(CC(=O)O)C2 1704325759 MYBYKGMBPFJHJZ-GJZGRUSLSA-N 402.455 -0.082 0 50 HBAA O=C1NC(=O)[C@]2(CCCN(c3ncnc4c3ncn4CC3(O)CCOCC3)C2)N1 1875269055 BEKPODOBRHRFEW-GOSISDBHSA-N 401.427 -0.454 0 50 HBAA C[C@@]1(NC(=O)c2cncc(O)c2)CCOC2(CCN(C(=O)c3cnn[nH]3)CC2)[C@H]1O 1772702493 WIJHFLOSBWOEKM-ZWKOTPCHSA-N 416.438 -0.150 0 50 HBAA NCCOCCOCC(=O)Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 1875301146 BJTIIBVMFLPLEB-HNNXBMFYSA-N 404.423 -0.622 0 50 HBAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@H]4Cc5ncnn5C4)cc3C2=O)C(=O)N1 2325900838 KXRBFZUXZJLPQR-DZGCQCFKSA-N 424.417 -0.110 0 50 HBAA O=C1CN(CC(=O)N2C[C@@H]3CN(Cc4ccncc4Cl)C[C@@]3(CO)C2)C(=O)N1 1772819020 NNZWNGVMPAQCIR-UGSOOPFHSA-N 407.858 -0.461 0 50 HBAA CN1CC[C@@H](O)[C@H](C(=O)N2CCc3nc(N(C)C)nc(N4CCC(O)CC4)c3C2)C1 2356136516 XWUDYPRSIMAYHV-SJLPKXTDSA-N 418.542 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CC1(C)Oc2ccc3ccc(=O)oc3c2[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95100130 QAUDHOGPLBDVAX-GIDDHENUSA-N 424.402 -0.818 0 50 HBAA CC1(C)[C@H](C(=O)NC[C@H]2CCCN2C(=O)C2CC(=O)NC(=O)C2)CCS1(=O)=O 1875346092 SFTLXZSOYHEQIB-OLZOCXBDSA-N 413.496 -0.640 0 50 HBAA Cn1nc2c(c1C(=O)N[C@H]1C[C@H](NC(=O)c3c4c(nn3C)CCOC4)C1)COCC2 2325816702 ZMRFEXAQHIEMEG-HAQNSBGRSA-N 414.466 -0.010 0 50 HBAA CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)CCNC(N)=O)CC3)C2)CC1 67688772 KVECEJRRIYCCCE-INIZCTEOSA-N 408.547 -0.478 0 50 HBAA O=C(CCc1cnccn1)N1C[C@H]2CN(C(=O)CN3CCOC3=O)C[C@]2(CO)C1 1772808307 MGTWVWYIFSCFQM-LIRRHRJNSA-N 403.439 -0.859 0 50 HBAA CN1CCCN(C[C@@H]2OCCN(C(=O)Cn3cnnn3)[C@H]2c2cnn(C)c2)CC1 1857681185 BQIWQIZJSHGIEU-WMZOPIPTSA-N 403.491 -0.987 0 50 HBAA CC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2nc(=N)[nH][nH]2)C1 1857698597 ZMDWJPHXMQIGOP-GQIGUUNPSA-N 419.530 -0.385 0 50 HBAA CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2c(s1)CCOC21CCNCC1 2356145410 AVNUVYGPFOJKKP-CYBMUJFWSA-N 406.508 -0.024 0 50 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CC1=C2[C@@H](OC1=O)[C@H](O)[C@]13[C@H]4C[C@@H](C(C)(C)C)[C@]15[C@@H](OC(=O)[C@@H]5O)O[C@]23C(=O)O4 1772820345 MGXAKXRVQRODDX-FYKLSHDASA-N 406.387 -0.420 0 50 HBAA O=C(Cn1ncnn1)N1CCC[C@@]2(CCc3c(O)nc(N4CCOCC4)nc32)C1 1857690058 UMXZNPOTPCDOAD-GOSISDBHSA-N 400.443 -0.488 0 50 HBAA C[C@@H]1OCC[C@]1(O)Cn1cnc2c(N(C)C[C@@H](O)CN3CCOCC3)ncnc21 828588505 GTPDPHRJLSXBCD-KHYOSLBOSA-N 406.487 -0.505 0 50 HBAA CO[C@H]1C[C@@H](C(=O)NCCn2cc(C)nn2)CC[C@@H]1NC(=O)CN1CCCC1=O 1857690296 FVIHIEKUBVCWSE-JYJNAYRXSA-N 406.487 -0.375 0 50 HBAA NS(=O)(=O)N1CCN(C(=O)c2cc3c(s2)C2(CCNCC2)OCC3)CC1 2356155729 LBYYUZNVKYTACX-UHFFFAOYSA-N 400.526 -0.139 0 50 HBAA CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 31597169 HXCGUCZXPFBNRD-NEDVQNLSSA-N 408.403 -0.308 0 50 HBAA biogenic,in-vitro CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1COc2cc3oc(=O)ccc3cc21 38559177 VZHKHKSASHTEAE-SHWXTNQYSA-N 408.403 -0.136 0 50 HBAA NS(=O)(=O)CC(=O)N[C@@H](c1cn(Cc2nc(C(=O)O)cs2)nn1)C1CC1 1875356042 RUCWJRRAZIELPK-GFCCVEGCSA-N 400.442 -0.663 0 50 HBAA CCOC(=O)N1CCN([C@@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)CC1 55036661 CMAXWXDDFKGOES-CQSZACIVSA-N 407.471 -0.537 0 50 HBAA O=C(CN1CCN(c2ncccn2)CC1)N1CCCO[C@@H](CN2CCOCC2)C1 95378039 WXKWNHPIUJQNRC-SFHVURJKSA-N 404.515 -0.452 0 50 HBAA CC(C)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1 952979041 ZBZRUGMDKOJYHT-QGZVFWFLSA-N 401.577 -0.257 0 50 HBAA Cc1noc(C)c1S(=O)(=O)NCC[C@@H]1COCCN1CCN1CCOCC1 1857731453 JLZCIEYBDXMRJI-MRXNPFEDSA-N 402.517 -0.007 0 50 HBAA O=C(C[C@H]1C(O)=NCCN1C(=O)CN1CCN(CCO)CC1)Nc1ccc(F)cc1 22933490 LXRLTIPZRVZHJK-KRWDZBQOSA-N 421.473 -0.069 0 50 HBAA 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 252438259 OJMMVQQUTAEWLP-RRQRTZHZSA-N 406.545 -0.857 0 50 HBAA 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 5249438 PCWVNHHXSDHRDP-XHSDSOJGSA-N 420.367 -0.203 0 50 HBAA CC(=O)N[C@@H]1[C@H](Oc2ccc(I)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 239808083 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C[C@H]1C[C@H]1C(=O)N1C[C@H](O)C[C@@H]1CNC(=O)C1CCC2(CC1)NC(=O)N(C)C2=O 2325872767 MFTGARPFOBTQLV-OMEWGGATSA-N 406.483 -0.169 0 50 HBAA CC(=O)N1CCNC(=O)[C@H](C(C)C)NC(=O)c2cc(ccn2)NCCNC(=O)C1 1857741638 NGLVQAYFDVOGRD-KRWDZBQOSA-N 404.471 -0.658 0 50 HBAA COCCNS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)c(=O)n2C 36646397 KVRQLWQNPQJHNZ-UHFFFAOYSA-N 406.258 -0.076 0 50 HBAA COc1cccc2c1=N/C(=c1/nc(C3CCC(C(=O)O)CC3)n3c1=C(N)N=CN3)C=2 199501105 CDNMDRUIGNHEMR-SAPNQHFASA-N 406.446 -0.918 0 50 HBAA CC(C)CN(C)CCCN1CC2(CCN(C(=O)[C@@H]3CNCC(=O)N3)CC2)OC1=O 77428519 OOSOVOGCMRZLLS-INIZCTEOSA-N 409.531 -0.134 0 50 HBAA CN(C)S(=O)(=O)NCC[C@@H]1COCCN1C(=O)c1cn(-c2ccccc2)nn1 1857732287 KOXKUFWCHRVJLH-OAHLLOKOSA-N 408.484 -0.106 0 50 HBAA CC[C@H]1[C@@H](C(=O)NCCOc2nonc2C)C[C@H]2CN(C(=O)COC)CC(=O)N21 1857732361 NCKOILCWXSXIRI-IHRRRGAJSA-N 409.443 -0.643 0 50 HBAA COc1ccc(OC[C@H](O)Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1 6444933 KTVPUWIMBPTRCY-GFCCVEGCSA-N 419.438 -0.714 0 50 HBAA biogenic O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCCN1C(=O)OCc1ccccc1 1857741603 XWRDYAXBPAPLJE-ICELYOSQSA-N 411.407 -0.869 0 50 HBAA Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O1 8215728 DAEAPNUQQAICNR-RRKCRQDMSA-N 411.204 -0.717 0 50 HBAA endogenous,in-man COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CN(C)C3=O)CC2)cc1 502851648 QQWPIJBGGVLKAR-UHFFFAOYSA-N 410.452 -0.578 0 50 HBAA CC(C)NC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 19972711 WPURONNFVGOBHD-UHFFFAOYSA-N 400.476 -0.227 0 50 HBAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1 850894 LIHMZBGJSICJOX-AWEZNQCLSA-N 414.466 -0.385 0 50 HBAA CNS(=O)(=O)c1ccccc1N1CCN(C(=O)[C@H](NC(=O)C2CC2)[C@@H](C)O)CC1 499898441 IOLSUVPGEFNFDU-CXAGYDPISA-N 424.523 -0.481 0 50 HBAA COCCc1noc([C@H]2CCCCN2S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)n1 824462294 AEAGDFWCASGVEK-LLVKDONJSA-N 413.456 -0.428 0 50 HBAA C[C@](CNC(=O)CSc1nncs1)(NC(=O)CN1CC(=O)NC1=O)C1CC1 1875346058 RHHKLKHMUOQNTG-OAHLLOKOSA-N 412.497 -0.417 0 50 HBAA Cn1[nH]c(C(=O)N2C[C@@H]3[C@@H](C2)[C@H]2CC[C@@H]3N(C(=O)c3nc[nH]c4nccc3-4)C2)nc1=O 1875332108 FFNWZIRRBARZEF-DEQVHRJGSA-N 422.449 -0.046 0 50 HBAA Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)N(CC(=O)N3C[C@@H]4COC[C@H]4C3)C1=O)C2 1776004382 QQKMCQJFBDEFCV-CKEIUWERSA-N 412.446 -0.153 0 50 HBAA Cc1cnc2c(C(=O)N3C[C@H]4[C@H](C3)[C@H](O)[C@@H](O)[C@H](C)[C@@H]4C(=O)NC3CC3)cnn2c1 2356161162 JJRVBGFBMFRAQG-OGZWKSCSSA-N 413.478 -0.008 0 50 HBAA Cc1cc(N)n(CC(=O)N2CCN(Cc3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95527901 XNTCEJYHHQBXMG-CVEARBPZSA-N 404.496 -0.321 0 50 HBAA O=C(CCCn1cncn1)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccco3)C[C@@H]12 1857692312 YUWYKGNBVMGTFX-GUTXKFCHSA-N 407.452 -0.295 0 50 HBAA 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 248258331 LOXFXXGTOVWWQV-QHEVRDBASA-N 424.450 -0.472 0 50 HBAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC[C@@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896875 JITLMLSZZMDDCD-UONOGXRCSA-N 415.402 -0.098 0 50 HBAA CCCc1nnc(N2C[C@H](C(=O)N3CCN(S(N)(=O)=O)CC3)CC2=O)s1 1857724475 XQRXLEZDGGGFSL-SNVBAGLBSA-N 402.502 -0.809 0 50 HBAA COc1cc2nc(N3C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C3)nc(N)c2cc1OC 1615964010 LEALNIJLQIYESE-MFKMUULPSA-N 411.484 -0.082 0 50 HBAA Cc1nc2c(c(=NCC(N)=O)[nH]1)CC[C@]21CCCN(C(=O)CN2CCOC2=O)C1 1875247551 JWBSJHUJJRXUFL-IBGZPJMESA-N 402.455 -0.637 0 50 HBAA CN(C)S(=O)(=O)c1cccc(CN2CC(S(=O)(=O)N3CCNCC3)C2)c1 1875347764 XAHOYFWJQDVKNI-UHFFFAOYSA-N 402.542 -0.644 0 50 HBAA Cc1nn(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cnn(C)c2C)CC1 2803370 BTXAZFKDQHTWIZ-UHFFFAOYSA-N 402.502 -0.534 0 50 HBAA Cn1c(O)nc2ccc(S(=O)(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)cc2c1=O 1857728373 YUHFFUGGFXVQID-DYVFJYSZSA-N 406.420 -0.639 0 50 HBAA Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cnn(C)c3C(N)=O)C2)cnn1C 2732394 VZHUMDGCDZPUSD-LLVKDONJSA-N 409.472 -0.400 0 50 HBAA 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 36379785 OJMMVQQUTAEWLP-VUABIXNASA-N 406.545 -0.857 0 50 HBAA CCCC(=O)O[C@H]1[C@@H](n2cnc3c(=O)nc(N)[nH]c32)O[C@H]2CO[P@](=O)(O)O[C@H]21 25759222 WDVIGZGWJSZZDQ-SVKBUJEASA-N 415.299 -0.173 0 50 HBAA C[C@H](O)C[C@H]1COCCN1C(=O)C(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F 241515705 OHGQZPZXBOIWEC-MQIPJXDCSA-N 422.404 -0.325 0 50 HBAA COc1ccc(Cl)cc1C(C1C(=O)NC(=O)NC1=O)C1C(=O)NC(=O)NC1=O 334160714 KXBMSGDDCHHWAH-UHFFFAOYSA-N 408.754 -0.603 0 50 HBAA CN=c1cc[nH]c(C(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)n1 2325895972 NWGVDTBUAFYZQB-CQSZACIVSA-N 408.418 -0.369 0 50 HBAA O=C(COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)NCC1(C(=O)O)CC1 2325896588 ANEBJYUHJKTAOC-ZDUSSCGKSA-N 415.402 -0.193 0 50 HBAA CN(CC(=O)N[C@@H]1C[C@H](C(=O)NCCn2cncn2)C[C@H]1O)Cc1ccncc1 1940195238 QERPCBLCZJJPRB-GVDBMIGSSA-N 401.471 -0.823 0 50 HBAA O=C(CN1CCOC1=O)N[C@@H]1CN(c2ncc(F)c(N3CCCC3)n2)CC[C@@H]1O 1857668410 RFIOXLIMBQAFIM-KGLIPLIRSA-N 408.434 -0.276 0 50 HBAA C[C@@H]1CN(C(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)CC2(CCOCC2)O1 447980345 WZYPNFDISZLHLH-OAHLLOKOSA-N 407.471 0.544 0 50 HBAA NC(=O)[C@H]1CCCN(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4cn[nH]c4)C3)CC2)C1 2325742645 IPMKHJSLELKHOP-LSDHHAIUSA-N 416.482 -0.275 0 50 HBAA Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc(CCC(=O)O)c1=O 2305869 DADKPDSIRVHAMF-UHFFFAOYSA-N 407.408 -0.129 0 50 HBAA CNS(=O)(=O)N1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1 253431169 UGWGFBSCEDQOIF-OAHLLOKOSA-N 422.573 -0.974 0 50 HBAA Cn1nccc1CCC(=O)N1CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1 1529144038 DVLNFFCZUVXESD-UHFFFAOYSA-N 404.471 -0.256 0 50 HBAA COCC(=O)N1C[C@H]2CN(C(=O)c3nc4ccccc4[nH]c3=O)C[C@@]2(C(=O)O)C1 1565525813 FQAHDZQQAFUAQL-WLRWDXFRSA-N 400.391 -0.445 0 50 HBAA COC(=O)c1cn([C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C(=O)OC)C2)nn1 1875345729 HLSHJGKBFUFKLF-JTQLQIEISA-N 412.428 -0.389 0 50 HBAA CCn1ncc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)c1C 2803717 ASZLZZJHZVXTNW-UHFFFAOYSA-N 416.529 -0.051 0 50 HBAA Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]3O)ccc12 15020086 PAMBMLAUEGWIPT-DZQJYWQESA-N 418.376 -0.893 0 50 HBAA in-vitro 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401.375 -0.440 0 50 HBAA O=C1NC(=O)[C@@]2(CCCN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)C2)N1 790234385 MTWRMDXJPPBTBJ-VQTJNVASSA-N 411.418 -0.420 0 50 HBAA CN(C)C[C@@]12CN(C(=O)CN3CCOCC3)C[C@@H]1CN(C(=O)c1cccn1C)C2 1772809948 AUDORZMCHSRATC-UTKZUKDTSA-N 403.527 -0.181 0 50 HBAA Cn1nnc(CNS(=O)(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)n1 486831906 CUIZXSFLDTXTOT-UHFFFAOYSA-N 414.391 -0.471 0 50 HBAA CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12518769 BSQNSDSNNWIGAA-UHFFFAOYSA-N 403.443 -0.471 0 50 HBAA COc1cc(C)c(C(=O)O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O)c(OC)c1 31160379 LQYPUZKOEZWGBX-BASLNEPJSA-N 422.390 -0.662 0 50 HBAA 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 100017509 FPUXKXIZEIDQKW-SVQLHZBJSA-N 408.403 -0.340 0 50 HBAA biogenic,in-vitro CCC(=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 239287381 CREWSAARWKDFND-YYESSZKYSA-N 403.384 -0.404 0 50 HBAA biogenic 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50 HBAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)N[C@H]4CCCOC4)c3C2=O)C(=O)N1 2325897154 PQHYZIQWDZEKCO-SMDDNHRTSA-N 414.418 -0.205 0 50 HBAA CO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(Br)c(=O)[nH]c1=O 168755769 SRIIZANGRRSQIV-PRULPYPASA-N 421.200 -0.294 0 50 HBAA CN(C)S(=O)(=O)NCc1cnc2c(c1)CN(C(=O)Cn1ccccc1=O)CC2 1875244867 XTNNMOFPYQONBI-UHFFFAOYSA-N 405.480 -0.276 0 50 HBAA CN1CCC(CCO)(NC(=O)[C@H]2C[C@H]2C(=O)NC2(CCO)CCN(C)CC2)CC1 2325743961 KNAZSJFKACYZGD-CALCHBBNSA-N 410.559 -0.452 0 50 HBAA C[C@H](CNC(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897148 PLMBDSYNASXGGB-ZWNOBZJWSA-N 403.391 -0.337 0 50 HBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Cl)cnn3C)[C@H]2SC1 13958152 HMWXGLJYOWGGTI-YMTOWFKASA-N 414.827 -0.011 0 50 HBAA COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 19865409 YDVLBCYELIMFHS-ZLJVHPLZSA-N 401.379 -0.301 0 50 HBAA O=C1CCN(C(=O)CC[C@@H]2CCCO2)CCN(c2ccc3nnnn3n2)CCN1 952878615 CGINZKILLMMUTN-AWEZNQCLSA-N 402.459 -0.367 0 50 HBAA O=C1CC[C@H](N2C(=O)c3cccc(NCCOCCOCCO)c3C2=O)C(=O)N1 1875300044 ISOVLZMZYIAHFW-AWEZNQCLSA-N 405.407 -0.475 0 50 HBAA COCCN(CC(=O)O)C(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325895657 GDKNFNZYPBLKRK-AWEZNQCLSA-N 403.391 -0.379 0 50 HBAA COC1(C(=O)N2CCCNC(=O)C2)CCN(C(=O)CCc2ccc(O)nn2)CC1 1857700401 BKPLNJSOZSJAGK-UHFFFAOYSA-N 405.455 -0.529 0 50 HBAA COCCc1noc(CN2C[C@@H]3CN(C(=O)c4cccc(N)n4)C[C@]3(CO)C2)n1 1772712912 VBUXLPFHGAVYRM-YJYMSZOUSA-N 402.455 -0.198 0 50 HBAA COc1coc(C(=O)N2[C@H]3CC[C@H]2CN(C(=O)C[C@@H]2CCC(=O)NC2=O)C3)cc1=O 2325822066 BFTBCBJAJZJIEL-AVGNSLFASA-N 417.418 -0.093 0 50 HBAA COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C)CC2)cc1 20028470 HGZZVRZDDWBDGZ-QGZVFWFLSA-N 403.483 -0.402 0 50 HBAA COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN1CCC[C@]2(C1)NC(=O)NC2=O 170618050 IWULRDULNDFRMT-FOIQADDNSA-N 400.435 -0.213 0 50 HBAA Cc1nonc1OCCNC(=O)[C@@]12CCCN(S(C)(=O)=O)[C@H]1CN(C)CC2 1857707688 YJZBAHJERPNCIC-XJKSGUPXSA-N 401.489 -0.381 0 50 HBAA C[C@H]1CN(C(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CCN1 2325896952 LAAJWRNIOPWJKB-WFASDCNBSA-N 400.435 -0.353 0 50 HBAA NS(=O)(=O)N1CCN(C[C@]2(O)CCCN(Cc3ccc(F)cc3)C2=O)CC1 67674638 UBUYNALRXLJWSL-QGZVFWFLSA-N 400.476 -0.500 0 50 HBAA Cc1nn[nH]c1C(=O)N1CC(=O)N2[C@H](c3ccccc3)[C@H](C(=O)NCCO)C[C@@H]2C1 1857695155 WSHSHVUMJCFXJA-IIDMSEBBSA-N 412.450 -0.364 0 50 HBAA O=C(Cn1ccc(=O)[nH]c1=O)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1 91390935 QAEBCWDBMAZYHV-OAHLLOKOSA-N 404.467 -0.053 0 50 HBAA Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2C23C=CC=CC12[C@H]1C=C[C@H]3n2c(=O)n(C)c(=O)n21 101081841 RHOYANYOEVZOMN-OMYGPWFMSA-N 406.402 -0.859 0 50 HBAA CNC(=O)c1noc(CNC(=O)[C@@]23CC[C@@H](N4CCOCC4)C[C@H]2CCNC3)n1 1857666957 ZGOYGBGLRWGKDO-PJIJBLCYSA-N 406.487 -0.474 0 50 HBAA COc1cc(-n2cnnn2)ccc1NC(=O)[C@H]1[C@@H]2CC[C@@]3(CN(CCN)C(=O)[C@@H]13)O2 952990794 XDJOXRCMRIPTMI-AMVTXUCVSA-N 413.438 -0.426 0 50 HBAA O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)NCC(=O)N1CCOCC1 225809304 FDCSKBDPYFXVIK-UHFFFAOYSA-N 409.386 -0.041 0 50 HBAA COCCOc1cc(O)cc(C(=O)N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c1 1857720119 FOGQWNKXHRGLKF-BBRMVZONSA-N 402.469 -0.258 0 50 HBAA Cc1cc2[nH]cc(C(=O)N[C@@H]3C[C@H]4CO[C@@H](CC(=O)N(C)C)CN4C3)c(=O)n2n1 1857721195 DKPRFEAJPFDBQQ-RDBSUJKOSA-N 402.455 -0.619 0 50 HBAA C[C@H]1CCCC[C@]1(CNC(=O)Cc1n[nH]c(=N)s1)NC(=O)CN1CC(=O)NC1=O 1875345933 NCQLOKHSIUGTDJ-DYZYQPBXSA-N 423.499 -0.774 0 50 HBAA C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)C1=O 790232605 AIZCSYJPFMSRTP-RTBURBONSA-N 417.397 -0.207 0 50 HBAA CCc1nn2c(=O)cc(CN3C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C3)nc2s1 1529168378 BMYJANBRMGAMTM-JQWIXIFHSA-N 401.514 -0.603 0 50 HBAA CCN1C[C@@]2(CO)CC[C@@H](O)[C@@]34[C@H]5C[C@@H]6[C@H](OC)C[C@](O)([C@@H]5[C@@H]6O)[C@@H]([C@@H](OC)[C@H]32)[C@H]14 1772820238 RQCXQGUVPFYJCE-KZDKGROTSA-N 423.550 -0.152 0 50 HBAA O=C1CN(CC(=O)N2C[C@H]3CN(Cc4ccncc4Cl)C[C@@]3(CO)C2)C(=O)N1 1772819014 NNZWNGVMPAQCIR-ACJLOTCBSA-N 407.858 -0.461 0 50 HBAA 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 35360985 LROQZMHSBJQYJC-NTCWUJLTSA-N 413.423 -0.720 0 50 HBAA biogenic Cc1cc(C(=O)N2C[C@@H]3CN(C(=O)CN4CC(=O)NC4=O)C[C@]3(CO)C2)c(C)o1 1772708199 AIEQFUDUGBYHGI-ORAYPTAESA-N 404.423 -0.659 0 50 HBAA Cn1ncc2c(O)nc(N3CCNC(=O)CCN(C(=O)C4=CCOCC4)CC3)nc21 952880338 NTDHEJJZWGNSKK-UHFFFAOYSA-N 415.454 -0.430 0 50 HBAA CN1CCCN(C[C@@H]2OCCN(C(=O)CN3CCOC3=O)[C@H]2c2cnn(C)c2)CC1 1857699780 YEBSCLPVKXKQMA-HKUYNNGSSA-N 420.514 -0.222 0 50 HBAA C[C@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 239352628 ACUVRUZMHNPRJK-WOPDTQHZSA-N 408.432 -0.094 0 50 HBAA O=C(CN1CCOCC1)N1C[C@H]2CN(C3CSCCSC3)C[C@@]2(CO)C1 1772807275 LSOUASNZWRIIPW-QAPCUYQASA-N 401.598 -0.080 0 50 HBAA 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 1857666298 LROQZMHSBJQYJC-VMLUTVHQSA-N 413.423 -0.720 0 50 HBAA O=C(CN1C(=O)c2cccnc2S1(=O)=O)N1CCN(C(=O)c2ccco2)CC1 241317039 LXGRVEXAMLZYLO-UHFFFAOYSA-N 404.404 -0.196 0 50 HBAA COCC(=O)N1CCN(CC(=O)NCc2cccs2)[C@@H]2CS(=O)(=O)C[C@@H]21 247838875 NCTSWIBFAFZOMN-KGLIPLIRSA-N 401.510 -0.680 0 50 HBAA CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)C[C@@H]12 1704297660 UUPCCEKOSCFLOK-HZPDHXFCSA-N 403.526 -0.199 0 50 HBAA O=C1NC(=O)[C@]2(CCCN(c3ncnc4c3ncn4C[C@H](CO)[C@@H]3CCOC3)C2)N1 1875269304 VBKOGECONFABIL-VLXJIEOASA-N 415.454 -0.350 0 50 HBAA CC[C@H](NC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897355 VCCBVLGEYJOMBS-CMPLNLGQSA-N 416.390 -0.521 0 50 HBAA CCS(=O)(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2)CC1 55254949 IGYUPWFAEAASQC-KRWDZBQOSA-N 408.524 -0.129 0 50 HBAA COC(=O)CN1CCN(C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1=O 67856424 JSHOGRJYELXXSD-NRFANRHFSA-N 403.479 -0.100 0 50 HBAA COc1ccccc1CCN1C(=O)N[C@H](CC(=O)NCCN2CCOCC2)C1=O 206233076 QWJFRGKKDFMWEB-MRXNPFEDSA-N 404.467 -0.003 0 50 HBAA C[C@@]1(C2CCN(C(=O)[C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)NC(=O)NC1=O 750069313 JDVYQAKMKCHMIC-GUYCJALGSA-N 407.452 -0.447 0 50 HBAA O=C(CN1C[C@@H]2CN(C(=O)Cc3cccc(O)c3)C[C@@]2(CO)C1)N1CCNCC1 1772702076 JDGLRTVAZKXOMM-DYESRHJHSA-N 402.495 -0.881 0 50 HBAA CC(=O)OC[C@H]1O[C@@H](SC(=N)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 19899161 KFSDELSPBPIZQI-RGDJUOJXSA-N 406.413 -0.304 0 50 HBAA 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 59589311 FPUXKXIZEIDQKW-XATMIHQBSA-N 408.403 -0.340 0 50 HBAA CO[C@@H]1CCOC[C@H]1NC(=O)C1(OC)CCN(C(=O)Cn2ccccc2=O)CC1 1857709263 OKGVMUJBDVCJEY-HZPDHXFCSA-N 407.467 -0.224 0 50 HBAA NCCOCCOCC(=O)Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 1875301147 BJTIIBVMFLPLEB-OAHLLOKOSA-N 404.423 -0.622 0 50 HBAA COCC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)C[C@@]2(CO)C1 1772816590 WMTJAKMORUGCSA-YVEFUNNKSA-N 410.452 -0.243 0 50 HBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)CCn3cnc4ccccc4c3=O)C[C@@H]12 1857719688 RLYBKSXCQPSOOT-UAGQMJEPSA-N 404.492 -0.028 0 50 HBAA Cc1cc(C(=O)N2C[C@H]3CN(C(=O)CN4CC(=O)NC4=O)C[C@@]3(CO)C2)c(C)o1 1772708202 AIEQFUDUGBYHGI-YJYMSZOUSA-N 404.423 -0.659 0 50 HBAA C[C@@H]1[C@H](CNC(=O)C2(C(=O)NC[C@H]3[C@@H](C)N(C)CCN3C)CCC2)N(C)CCN1C 2325732320 SYTRQMKSWVSZMI-YRXWBPOGSA-N 422.618 -0.342 0 50 HBAA O=C(Cn1[nH]cc2c(=O)ncnc1-2)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 730522256 POMXLFNOTZCJDN-UHFFFAOYSA-N 410.390 -0.216 0 50 HBAA O=C(OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCCN1C(=O)OCc1ccccc1 299872874 XWRDYAXBPAPLJE-USYDEQQFSA-N 411.407 -0.869 0 50 HBAA NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 670438882 CWBKAGRVOSLVRD-UKRRQHHQSA-N 409.464 -0.037 0 50 HBAA CCOC(=O)CN(C)c1ncc(CNC[C@@H]2CN(S(C)(=O)=O)CCO2)cn1 55060445 AYSCFIFULKGGPP-CQSZACIVSA-N 401.489 -0.774 0 50 HBAA Cc1nc[nH]c1CN1C[C@H]2[C@H](NC(=O)c3ccn(C)c(=O)c3)CS(=O)(=O)[C@H]2C1 1857706507 ITNZHIRRVDGWFK-IMJJTQAJSA-N 405.480 -0.556 0 50 HBAA Cc1cccc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)CN3C(=O)CNC3=O)C2)c1 2100547323 FRELYQRSTSIFFN-ARFHVFGLSA-N 402.451 -0.191 0 50 HBAA CC[C@H]1[C@@H](C(=O)NCc2ncon2)C[C@H]2CN(C(=O)Cn3ccc(C)n3)CC(=O)N21 1857728534 GCFNRTHXHRHRJH-KKUMJFAQSA-N 415.454 -0.271 0 50 HBAA CO[C@H]1C[C@@H](C(=O)NCCc2cnc[nH]2)CC[C@@H]1NS(=O)(=O)c1cnn(C)c1 1857690025 SDFJLMTZGDALJP-RCBQFDQVSA-N 410.500 -0.036 0 50 HBAA COCCNC(=O)c1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 2325894593 BDPUIUVAVOBNCA-OAHLLOKOSA-N 412.406 -0.596 0 50 HBAA Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1 20654065 BLZSRUUBDUCTGA-HNNXBMFYSA-N 416.482 -0.031 0 50 HBAA O=C(CO)NC[C@H]1[C@H]2CN(C(=O)CN3CCOc4ccccc4C3)C[C@]23CC[C@H]1O3 1704337946 HUBZVOYQDMXKEU-ODULNIPZSA-N 415.490 -0.005 0 50 HBAA Cc1cc(C(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(C(=O)Cc4cccnc4)C[C@@H]23)no1 1857683513 HVEDVJPIMJHKLM-IMJJTQAJSA-N 404.448 -0.025 0 50 HBAA O=C1NC(=O)[C@]2(CCCN(c3ncnc4c3ncn4C[C@H](O)[C@H]3CCCO3)C2)N1 1875269344 YNUOMYWTXYLHQN-VNBZBWLYSA-N 401.427 -0.455 0 50 HBAA O=C(CCn1cnnn1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857687394 VTPFBEGGTNNUTB-KRWDZBQOSA-N 405.503 -0.471 0 50 HBAA NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)NCCN2C[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2)c1 1875351810 JWMSPUZOJNEMEC-WMHQRMGPSA-N 421.523 -0.348 0 50 HBAA Nc1nc2c(nc(SCCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 12406902 WJEKJRPNJNXFBE-YGSHXTJESA-N 419.463 -0.352 0 50 HBAA biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1CCOCC1 19911344 JLWAIJZCAZFWOF-UHFFFAOYSA-N 413.496 -0.222 0 50 HBAA