smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1C[C@@H](c2cccc(O)c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217720544 HJSSYVBAEAMBRQ-INIZCTEOSA-N 416.385 4.018 70 50 HIIA biogenic COC(=O)C[C@H](c1ccccc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217912174 XRCSMMGKXIHEGD-LJQANCHMSA-N 420.509 4.092 70 50 HIIA biogenic O=C(c1cnc2cc(Cl)ccc2c1O)N1CCC(O)(c2ccc(Cl)cc2)CC1 218283629 PJJPJTZNUJIAOT-UHFFFAOYSA-N 417.292 4.371 70 50 HIIA CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1nc2ccccc2n1C(C)C 218211882 FMYCCRUIGMMKRB-JTSKRJEESA-N 422.529 4.072 70 50 HIIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(F)c(Cl)c1)CC(=O)O2 217981178 AJVWDEKYVMDHKV-LLVKDONJSA-N 416.788 4.243 70 50 HIIA biogenic CN(Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc(OS(=O)(=O)F)cc1 1875387734 VDRVCUKQCSXGLD-UHFFFAOYSA-N 407.250 4.250 70 50 HIIA COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(=O)c(Cl)coc5c43)c(=O)c2c1 217921500 WWXSCEUKLSKQJY-GFCCVEGCSA-N 424.792 4.002 70 50 HIIA biogenic O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 217872038 FVRYIZCQPCHMEG-GOSISDBHSA-N 400.386 4.312 70 50 HIIA biogenic CC(C)[C@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1nc2ccccc2n1C(C)C 218137450 WCBRRZJUALNBOM-NRFANRHFSA-N 406.486 4.075 70 50 HIIA COCCn1c([C@H](C)NC(=O)CCn2ccc3ccc(F)cc32)nc2ccccc21 218314466 ZQQROYMQIJSQPC-INIZCTEOSA-N 408.477 4.044 70 50 HIIA Cc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)N[C@H](c1nc2ccccc2n1C)C(C)C 218156307 JOCLYIZCOZGSHG-QFIPXVFZSA-N 419.504 4.467 70 50 HIIA CSc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1 217738583 XVVLUQAGFSFORG-AWEZNQCLSA-N 410.447 4.173 70 50 HIIA biogenic Cc1c(OCC(=O)N2CCCC[C@H]2c2cccnc2)ccc2c3c(c(=O)oc12)CCC3 217970770 WTHUORAJHXVPHS-NRFANRHFSA-N 418.493 4.118 70 50 HIIA biogenic COc1ccccc1-c1cc(C(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)[nH]n1 218260093 PMOUFMOLKUTIMK-NRFANRHFSA-N 403.486 4.099 70 50 HIIA COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1 218046753 QEHCQIGBUBCFCU-LJQANCHMSA-N 406.434 4.019 70 50 HIIA biogenic O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)s1)N1CCC(S(=O)(=O)F)CC1 2325887668 MNGQGMGBAYPZDD-SOFGYWHQSA-N 413.923 4.372 70 50 HIIA O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cc(Br)ccc1-n1cccc1 217950823 ZIAYCBLPFJWYFS-QFBILLFUSA-N 416.363 4.234 70 50 HIIA biogenic COCCn1cc(C(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c2ccccc21 218503635 MCMHYFZVPUQHKE-QFIPXVFZSA-N 404.514 4.302 70 50 HIIA Cc1ccc(-c2csc3ncn(Cc4ccc(S(=O)(=O)F)cc4)c(=O)c23)cc1 1776004617 WIIBFCUDEOAVNZ-UHFFFAOYSA-N 414.483 4.140 70 50 HIIA O=C1C[C@@H](c2ccc(O)cc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217923800 SGXPMELNLKOHJQ-INIZCTEOSA-N 416.385 4.018 70 50 HIIA biogenic CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1nc2ccccc2n1C(C)C 218211804 FMYCCRUIGMMKRB-VGSWGCGISA-N 422.529 4.072 70 50 HIIA COc1ccc2c(c1)CCc1c(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)n[nH]c1-2 218532834 OZTPOXABOZTEHJ-FQEVSTJZSA-N 415.497 4.187 70 50 HIIA COc1cc(C)c(B(c2c(C)cc(OC)cc2C)c2c(C)cc(OC)cc2C)c(C)c1 195790394 VKBYPBDDXABDON-UHFFFAOYSA-N 416.370 4.079 70 50 HIIA COc1cccc([C@H]2CC(=O)Oc3cc(C)oc(=O)c32)c1OCCc1ccccc1 218010048 TZMNVDNPXJKCHC-GOSISDBHSA-N 406.434 4.019 70 50 HIIA biogenic CC(C)CCNc1nc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cs1 218428273 RAOTWEOOKWYKTN-UHFFFAOYSA-N 407.967 4.378 70 50 HIIA COc1ccc(-c2n[nH]cc2C(=O)N[C@@H]2CCCc3c2[nH]c2ccc(OC)cc32)cc1 217750004 XZJOHQBJSOHSFY-OAQYLSRUSA-N 416.481 4.383 70 50 HIIA biogenic Cc1cc(NC(=O)Nc2ccc(S(=O)(=O)Cl)c(Cl)c2)ccc1[N+](=O)[O-] 95698283 KRGRMLAYAUXTOU-UHFFFAOYSA-N 404.231 4.128 70 50 HIIA COc1ccc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)cc1OC 218466794 IXLRQHFDNOCNDO-UHFFFAOYSA-N 402.903 4.453 70 50 HIIA O=C1C[C@H](c2ccsc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217904607 DMCUXZAQEDFNHP-CQSZACIVSA-N 406.415 4.374 70 50 HIIA biogenic COc1cc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)ccc1OCCc1ccccc1 217867522 XPEZLCUFVDNMRT-GOSISDBHSA-N 418.445 4.486 70 50 HIIA biogenic Cc1nc2sc([C@H](c3ccc(Br)s3)N3CCCCC3)c(O)n2n1 218562598 JNOHXCPBSMQISI-LBPRGKRZSA-N 413.366 4.204 70 50 HIIA CC(C)(C)OC(=O)N1CCC(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1 60005817 RBXPUDGSNCFXQP-UHFFFAOYSA-N 409.426 4.030 70 50 HIIA CC(C)n1c(CCNC(=O)CC2(n3cccc3)CCSCC2)nc2ccccc21 218289016 WUDBQFXPHRGDEH-UHFFFAOYSA-N 410.587 4.390 70 50 HIIA COCCn1c([C@H](C)NC(=O)c2nc(Cl)sc2C(C)C)nc2ccccc21 218287008 KQUBYIQOUZOIIZ-LBPRGKRZSA-N 406.939 4.407 70 50 HIIA Cc1nc(-c2ccccc2NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cs1 218596899 AEWJYGBMZMPQGC-UHFFFAOYSA-N 404.451 4.490 70 50 HIIA CC(C)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)n(-c2ccccc2)n1 218204690 IBABAZKSIFXLAU-UHFFFAOYSA-N 402.542 4.390 70 50 HIIA CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2n1C 218207590 MGXOAOGOLMGQNV-IBGZPJMESA-N 407.514 4.181 70 50 HIIA CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1ccc2ccc(Cl)cc21 218184749 FSIIOZQFRVEHMK-UHFFFAOYSA-N 408.889 4.024 70 50 HIIA Cc1nc2sc([C@@H](c3ccc(Br)s3)N3CCCCC3)c(O)n2n1 218562524 JNOHXCPBSMQISI-GFCCVEGCSA-N 413.366 4.204 70 50 HIIA Cc1cc(O)cc(=O)n1CCCC(=O)N[C@H](c1nc2ccccc2n1C(C)C)C(C)C 218539312 AHNDRFGKLXGBPQ-QHCPKHFHSA-N 424.545 4.087 70 50 HIIA COCCn1ccc2c(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)cccc21 218296003 OOEOSAFRELJUTM-QFIPXVFZSA-N 404.514 4.302 70 50 HIIA Cn1nc(-c2ccc(Cl)cc2Cl)cc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 217936730 BODUENCUMVTAHY-IFXJQAMLSA-N 421.372 4.388 70 50 HIIA biogenic Cc1cc(NC(=O)Nc2ccc(Br)cc2)ccc1S(=O)(=O)Cl 95698333 DXIRLUXWXUODDY-UHFFFAOYSA-N 403.685 4.329 70 50 HIIA COc1cccc2c(O)c(C(=O)NCCCc3nc4ccccc4n3C(C)C)cnc12 217982195 BBIYTKMANCVPKG-UHFFFAOYSA-N 418.497 4.242 70 50 HIIA biogenic COc1ccc(-c2n[nH]cc2C(=O)N[C@H]2CCCc3c2[nH]c2ccc(OC)cc32)cc1 217750085 XZJOHQBJSOHSFY-NRFANRHFSA-N 416.481 4.383 70 50 HIIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](CC(C)C)CC(=O)O4)cc1O 217820208 DESWRZBNVXTDFI-ZDUSSCGKSA-N 410.422 4.319 70 50 HIIA biogenic COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2csc(C)n2)c1 218418167 JYSJHALNCSZXPV-GOSISDBHSA-N 424.478 4.376 70 50 HIIA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(-c2csc(C)n2)cc1 218502886 LUUQUJZZEAIVJC-GOSISDBHSA-N 424.478 4.376 70 50 HIIA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC1CCCCCC1 217690548 QPRDAHXRWTVVEO-HSZRJFAPSA-N 417.509 4.031 70 50 HIIA biogenic CN(Cc1cc(F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(OS(=O)(=O)F)cc1 1875387348 CXJVWVZABRAKPL-UHFFFAOYSA-N 424.347 4.102 70 50 HIIA COc1ccc2c(c1)c(C(=O)Nc1n[nH]c(-c3ccccc3OC)n1)cn2C(C)C 218137888 OPGMWQOZCRAEFL-UHFFFAOYSA-N 405.458 4.277 70 50 HIIA Cc1nc2sc([C@H](c3cccc(OC(F)F)c3)N3CCCCCC3)c(O)n2n1 218509802 ORHVACSPHPWESG-HNNXBMFYSA-N 408.474 4.372 70 50 HIIA CC(C)C[C@H](NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2[nH]1 218405222 JATRLYINZHPRFK-VXKWHMMOSA-N 418.541 4.447 70 50 HIIA Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)CC(C)C)o1 217747495 GHQVEWJDTGCKIN-MRXNPFEDSA-N 408.498 4.240 70 50 HIIA biogenic Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 218419725 WSUVXDGIINQQJF-UHFFFAOYSA-N 423.944 4.325 70 50 HIIA CC(C)[C@H](NC(=O)C[C@@H]1NC(=O)c2ccccc21)c1nc2ccccc2n1C(C)C 218379416 LQZOPWYDBALQOJ-UGKGYDQZSA-N 404.514 4.305 70 50 HIIA O=C1C[C@@H](c2ccsc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217904543 DMCUXZAQEDFNHP-AWEZNQCLSA-N 406.415 4.374 70 50 HIIA biogenic CC(C)[C@H](NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2n1C 218081883 WASKHNDFDZODGL-VXKWHMMOSA-N 418.541 4.067 70 50 HIIA biogenic Cc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)[nH]c2ccc(Br)cc12 217751052 BHJAVPVHIGROFR-KBXCAEBGSA-N 404.352 4.233 70 50 HIIA biogenic COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)C1CCCCC1 217978354 AVZJTWULADQUNW-HXUWFJFHSA-N 413.514 4.038 70 50 HIIA biogenic COc1ccc2c(c1)cc(C(=O)N[C@@H]1CCCc3c1[nH]c1ccc(OC)cc31)n2C 217866812 SDJLWBDYSPHXHP-HXUWFJFHSA-N 403.482 4.484 70 50 HIIA biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(-c2csc(C)n2)cc1 218502982 LUUQUJZZEAIVJC-SFHVURJKSA-N 424.478 4.376 70 50 HIIA COc1cc2c(cc1OC)CN(C(=O)c1cc(C(C)C)nn1-c1ccccc1)CC2 218139739 KRXXFURZCCGAKH-UHFFFAOYSA-N 405.498 4.211 70 50 HIIA O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 217871967 FVRYIZCQPCHMEG-SFHVURJKSA-N 400.386 4.312 70 50 HIIA biogenic Cc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)o1 217753851 QKTJRTNWJYZTDF-AWEZNQCLSA-N 404.374 4.214 70 50 HIIA biogenic CSc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1 217738658 XVVLUQAGFSFORG-CQSZACIVSA-N 410.447 4.173 70 50 HIIA biogenic O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1c[nH]nc1-c1ccc(Cl)cc1Cl 217752252 VBBZYELUODTLKI-SCLBCKFNSA-N 407.345 4.378 70 50 HIIA biogenic COc1cccc([C@@H]2CC(=O)Oc3cc(C)oc(=O)c32)c1OCCc1ccccc1 218009949 TZMNVDNPXJKCHC-SFHVURJKSA-N 406.434 4.019 70 50 HIIA biogenic COCCn1ccc2ccc(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)cc21 218159596 VNDLXVGVRLHANM-QFIPXVFZSA-N 404.514 4.302 70 50 HIIA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(=O)c(Cl)coc5c43)c(=O)c2c1 217921409 WWXSCEUKLSKQJY-LBPRGKRZSA-N 424.792 4.002 70 50 HIIA biogenic COc1ccc2c(ccn2CC(=O)N[C@@H](CCSC)c2nc3ccccc3n2C)c1 218140088 ZICKULWFQPONSA-IBGZPJMESA-N 422.554 4.147 70 50 HIIA COc1ccc(-c2[nH]ncc2C(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)cc1 218478025 OOLDRYGIAKRDSW-FQEVSTJZSA-N 403.486 4.099 70 50 HIIA CSCC[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2n1C 218351842 NIMNJECFNRPKSO-FQEVSTJZSA-N 423.582 4.232 70 50 HIIA Cc1nc2ccccc2cc1C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 217523553 VMVGRULMWSYAKN-QFIPXVFZSA-N 401.510 4.261 70 50 HIIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(OC(C)C)cc1)CC(=O)O2 218109529 WXZBMTRLSOLZAN-INIZCTEOSA-N 422.433 4.238 70 50 HIIA biogenic CC(C)[C@H](NC(=O)CCN1Cc2ccccc2C1=O)c1nc2ccccc2n1C(C)C 218147677 RKSUUBJQXFWFOW-QHCPKHFHSA-N 418.541 4.477 70 50 HIIA COc1ccc(CCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1OC 218473101 AVZMIIGBVPNZCN-UHFFFAOYSA-N 412.461 4.323 70 50 HIIA COc1cccc(-c2nc(CC(=O)NCCn3ccc4ccc(F)cc43)cs2)c1 218152125 RHNZWICOJKHNLW-UHFFFAOYSA-N 409.486 4.271 70 50 HIIA COc1ccc(C2(C(=O)NCCc3nc4ccccc4n3C(C)C)CCOCC2)cc1 218459614 JVOHJEKBGPBBNH-UHFFFAOYSA-N 421.541 4.033 70 50 HIIA O=C1C[C@H](c2cccc(O)c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217720631 HJSSYVBAEAMBRQ-MRXNPFEDSA-N 416.385 4.018 70 50 HIIA biogenic O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NC1CCCCCC1 217690647 QPRDAHXRWTVVEO-QHCPKHFHSA-N 417.509 4.031 70 50 HIIA biogenic COc1ccc(C2(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)CCOCC2)cc1 217681571 RDWIAJROLXCELQ-QFIPXVFZSA-N 421.541 4.144 70 50 HIIA biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2csc(C)n2)c1 218418250 JYSJHALNCSZXPV-SFHVURJKSA-N 424.478 4.376 70 50 HIIA COc1ccc(-c2[nH]ncc2C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1 218482362 XZIJZOWZSFQAJS-IBGZPJMESA-N 421.526 4.186 70 50 HIIA O=S(=O)(Cl)c1ccc(Br)c(C(F)(F)F)c1Br 100553583 HYGRAMGVVQIGSN-UHFFFAOYSA-N 402.413 4.158 70 50 HIIA COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cccc2ccccc12 218255402 QFBPCKKNQGNVJX-OAQYLSRUSA-N 421.493 4.180 70 50 HIIA COC(=O)C[C@@H](c1ccccc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217912232 XRCSMMGKXIHEGD-IBGZPJMESA-N 420.509 4.092 70 50 HIIA biogenic COc1cccc(-c2nc(CC(=O)NCCn3ccc4cc(OC)ccc43)cs2)c1 218303074 MLBIWMWATRMPDD-UHFFFAOYSA-N 421.522 4.141 70 50 HIIA O=C1C[C@H](c2ccc(O)cc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217923714 SGXPMELNLKOHJQ-MRXNPFEDSA-N 416.385 4.018 70 50 HIIA biogenic COc1cc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)ccc1OCCc1ccccc1 217867451 XPEZLCUFVDNMRT-SFHVURJKSA-N 418.445 4.486 70 50 HIIA biogenic Cn1ccnc1C(=O)c1cccc(NC(=O)CCCc2cn(C)c3ccccc23)c1 218158318 BMSNCOMELRBNKL-UHFFFAOYSA-N 400.482 4.104 70 50 HIIA COc1ccc2c(c1)cc(C(=O)N[C@H]1CCCc3c1[nH]c1ccc(OC)cc31)n2C 217866729 SDJLWBDYSPHXHP-FQEVSTJZSA-N 403.482 4.484 70 50 HIIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(OC(C)C)cc1)CC(=O)O2 218109586 WXZBMTRLSOLZAN-MRXNPFEDSA-N 422.433 4.238 70 50 HIIA biogenic CC(=O)N1CC(Nc2ccc3oc(-c4ccc(C(C)C)cc4)cc(=O)c3c2)=CC1=O 217970106 BMLCLNYYWDWLBD-UHFFFAOYSA-N 402.450 4.268 70 50 HIIA biogenic COCCn1c([C@H](C)NC(=O)CC2(n3cccc3)CCCCC2)nc2ccccc21 218284465 HFNUPLGZJGWRJQ-IBGZPJMESA-N 408.546 4.411 70 50 HIIA COc1ccc([C@H]2Nc3ccccc3C(=O)N2CCCC(=O)Nc2ccccn2)cc1 218053389 JUFLMJGHWOUCAU-QHCPKHFHSA-N 416.481 4.076 70 50 HIIA biogenic O=c1c(Oc2ccc(F)cc2)c(C(F)(F)F)oc2cc(OS(=O)(=O)F)ccc12 1875368428 QRWBIOFLKVSZSM-UHFFFAOYSA-N 422.283 4.336 70 50 HIIA O=C(c1cnc2c(Cl)cccc2c1O)N1CCC(O)(c2ccc(Cl)cc2)CC1 218237466 HPYJKKZMAWRGQY-UHFFFAOYSA-N 417.292 4.371 70 50 HIIA COc1cccc2c1CCc1c(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)n[nH]c1-2 218534174 CKQFXTJOLROMKK-FQEVSTJZSA-N 415.497 4.187 70 50 HIIA Cc1nc2ccccc2cc1C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 217523474 VMVGRULMWSYAKN-JOCHJYFZSA-N 401.510 4.261 70 50 HIIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(F)c(Cl)c1)CC(=O)O2 217981093 AJVWDEKYVMDHKV-NSHDSACASA-N 416.788 4.243 70 50 HIIA biogenic COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cccc2ccccc12 218255338 QFBPCKKNQGNVJX-NRFANRHFSA-N 421.493 4.180 70 50 HIIA CC(C)CNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 217858390 FCESEMVIEABCRB-QHCPKHFHSA-N 419.525 4.134 70 50 HIIA biogenic CC(C)CNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 217858324 FCESEMVIEABCRB-HSZRJFAPSA-N 419.525 4.134 70 50 HIIA biogenic Cc1nc2sc([C@@H](c3cccc(OC(F)F)c3)N3CCCCCC3)c(O)n2n1 218509893 ORHVACSPHPWESG-OAHLLOKOSA-N 408.474 4.372 70 50 HIIA COc1ccc2c(ccn2CCNC(=O)CCn2cc(C(C)=O)c3ccccc32)c1 218197479 CPTPRAZMNKLJPS-UHFFFAOYSA-N 403.482 4.014 70 50 HIIA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2CCCC(=O)Nc2ccccn2)cc1 218053319 JUFLMJGHWOUCAU-HSZRJFAPSA-N 416.481 4.076 70 50 HIIA biogenic COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1 218046670 QEHCQIGBUBCFCU-IBGZPJMESA-N 406.434 4.019 70 50 HIIA biogenic Cc1cc(OCC(=O)N2CCCC[C@H]2c2cccnc2)c2c3c(c(=O)oc2c1)CCC3 218031777 ZIMJUJMTCLLKNB-FQEVSTJZSA-N 418.493 4.118 70 50 HIIA biogenic Cn1c(CCCCCNC(=O)c2cnc3ccc(F)cc3c2O)nc2ccccc21 218213075 XUXQEOAJRFZUFE-UHFFFAOYSA-N 406.461 4.109 70 50 HIIA O=c1c(CN2CCCCCC2)coc(O)c1CN1CC=C(c2ccc(F)cc2)CC1 218165974 JELUNNKRVACGQX-UHFFFAOYSA-N 412.505 4.150 70 50 HIIA CC(C)[C@H](NC(=O)C[C@H]1NC(=O)c2ccccc21)c1nc2ccccc2n1C(C)C 218379493 LQZOPWYDBALQOJ-KNQAVFIVSA-N 404.514 4.305 70 50 HIIA Cc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)o1 217753936 QKTJRTNWJYZTDF-CQSZACIVSA-N 404.374 4.214 70 50 HIIA biogenic CSCC[C@H](NC(=O)CCc1ccc2c(c1)CCO2)c1nc2ccccc2n1C 218351940 XAQDCPZSURCJEZ-IBGZPJMESA-N 409.555 4.051 70 50 HIIA COCc1n[nH]c(-c2cccc(NC(=O)CCCc3cn(C)c4ccccc34)c2)n1 218378745 UPSJZPHHWHKMCI-UHFFFAOYSA-N 403.486 4.071 70 50 HIIA COCCn1cc(CC(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c2ccccc21 218530104 JWZRGHVKYNASBG-DEOSSOPVSA-N 418.541 4.230 70 50 HIIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)CC(C)C)o1 217747577 GHQVEWJDTGCKIN-INIZCTEOSA-N 408.498 4.240 70 50 HIIA biogenic O=S(=O)(Cl)c1c(Br)cc(Br)cc1OC(F)(F)F 100508020 YHRHIWKELTVHPD-UHFFFAOYSA-N 418.412 4.038 70 50 HIIA COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)C1CCCCC1 217978431 AVZJTWULADQUNW-FQEVSTJZSA-N 413.514 4.038 70 50 HIIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](CC(C)C)CC(=O)O4)cc1O 217820297 DESWRZBNVXTDFI-CYBMUJFWSA-N 410.422 4.319 70 50 HIIA biogenic CC(C)(COCc1ccccc1)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1 257355042 KFWREMSPFJTSFW-UHFFFAOYSA-N 403.422 4.322 70 50 HIIA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCN(C)[C@@H](C)C2)cc1F 216663396 RBEQYYQQGJVPBQ-SFHVURJKSA-N 408.521 4.131 70 50 HIIA