smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O 2356704995 QFNRJVOIKSXASD-GZOSKZMVSA-N 396.348 -0.075 10 1 GBCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)[C@@H](O)C(=O)[C@H]2O 587833871 PRPJDXUKBULBHO-ITBRYTBJSA-N 386.173 -0.240 10 1 GBCF CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(N)cc1 38896920 AEMRFZNVDRRUMY-YRHQEJDOSA-N 393.440 -0.115 10 1 GBCF COC(=O)C=C(C(=O)OC)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@H]1C(=O)OC 2356659688 OEUIKZZDJWSHAW-SMDDNHRTSA-N 396.304 -0.129 10 1 GBCF O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H]1O[C@@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H]1O2 2356466169 VZDAUTWTNKAFSV-QYOZUGBQSA-N 382.321 -0.655 10 1 GBCF CCOC(=O)[C@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)C1 101644872 HPJJCRNQEWRFQW-HTWICIHYSA-N 382.365 -0.167 10 1 GBCF NC(N)NC=Cc1ccc2c(c1)O[C@H](NC(N)N)[C@H](c1ccc(O)c(O)c1)O2 2356823858 GPNWOKSKODULFA-HOTGVXAUSA-N 388.428 -0.512 10 1 GBCF CCOC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 40934959 LEUHYTKFUDEERH-JKFBRHHXSA-N 382.365 -0.167 10 1 GBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CN3CCOCC3)O2)c(=O)[nH]c1=O 29318909 VUDHUKKUITYNHN-JHJVBQTASA-N 394.388 -0.313 10 1 GBCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)[C@@H](O)C(=O)[C@@H]2O 587833868 PRPJDXUKBULBHO-IRSJGVQSSA-N 386.173 -0.240 10 1 GBCF N[C@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@H]1OCc1ccc2c(c1)C(=O)c1ccccc1C2=O 253633132 FDXWLZVPVJRHLG-QOOKETHRSA-N 385.372 -0.298 10 1 GBCF CC(C)[C@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(=O)NCC(N)=O 96933366 AYPNEXRDBZMASE-BSJXLVFVSA-N 380.413 -0.304 10 1 GBCF [N-]=[N+]=N[C@@H]1C[C@@H](n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)O[C@@H]1CO 29559618 ILSUSIIBPRNDDX-BZPMIXESSA-N 395.420 -0.717 10 1 GBCF OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)c(O)c4)ncnc32)[C@H](O)[C@@H]1O 28647978 HKUVZSKOMPUWSJ-LSCFUAHRSA-N 389.368 -0.539 10 1 GBCF Cn1c(=O)c2c(ncn2CCOCCOCCOCCN=[N+]=[N-])n(C)c1=O 45372166 WURGOGHZHGWMRL-UHFFFAOYSA-N 381.393 -0.206 10 1 GBCF NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCN)cc1C2=O 29060146 QAHBZKCVWWILDA-UHFFFAOYSA-N 380.404 -0.161 10 1 GBCF CC(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H]1O 2356704996 QFNRJVOIKSXASD-YQYZPQCESA-N 396.348 -0.075 10 1 GBCF CCOC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1 2356596598 LEUHYTKFUDEERH-KMCQBPLKSA-N 382.365 -0.167 10 1 GBCF COC(=O)/C=C(\C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)OC 238746306 IJUBVZRMMXXOGT-GQUPLCJFSA-N 382.277 -0.217 10 1 GBCF Nc1ccc(CCNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 49031319 XTPOZVLRZZIEBW-DRRHNWJESA-N 386.412 -0.325 10 1 GBCF in-vitro NC(=O)CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(O)c(O)c1 53295231 SSZZICMRZUNTOI-OHVSUOQFSA-N 387.396 -0.447 10 1 GBCF O=c1nc(O)c(/N=N/NCc2ccccc2)cn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 254145438 MNMWZPRCWVDILM-UKTARXLSSA-N 377.357 -0.651 10 1 GBCF [N-]=[N+]=N[C@H]1C[C@H](n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)O[C@H]1CO 40663130 ILSUSIIBPRNDDX-SGMGOOAPSA-N 395.420 -0.717 10 1 GBCF Cc1cccc2c1c(N=NC(N)=S)c(O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 377871798 LLXCYLPTSFGQEP-FTDPQWIQSA-N 396.425 -0.045 10 1 GBCF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12C(=O)C(=O)C(=O)[C@@H]2O 963142590 KOZVRSGYYYSYBP-SVTHCXHUSA-N 396.377 -0.333 10 1 GBCF COc1cc2c(cc1OC)[C@@]1(NCC23CCOCC3)C(=O)C(=O)C(=O)[C@H]1O 963194939 UVTIYKWDAPVMPT-APWZRJJASA-N 375.377 -0.368 10 1 GBCF COC(=O)C=C(C(=O)OC)[C@@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)OC 2356659687 OEUIKZZDJWSHAW-RISCZKNCSA-N 396.304 -0.129 10 1 GBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(C[C@@H]2CC(CO)=NO2)c1=O 38154497 KBRVGBKEVYVVMD-CYDGBPFRSA-N 380.361 -0.586 10 1 GBCF CCC[C@@H]1O[C@H](CC(=O)OC)[C@H](O)[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O 2356654613 DURBYUMOUFZILU-GCFFFVSOSA-N 394.376 -0.275 10 1 GBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C[C@@H]2CC(CO)=NO2)c1=O 29322251 KBRVGBKEVYVVMD-UMSGYPCISA-N 380.361 -0.586 10 1 GBCF O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]1O2 103267987 VZDAUTWTNKAFSV-NIQOAUNZSA-N 382.321 -0.655 10 1 GBCF CCC[C@@H]1O[C@H](CC(=O)OC)[C@H](O)[C@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O 2356654612 DURBYUMOUFZILU-FDCSBQDLSA-N 394.376 -0.275 10 1 GBCF CC1(C)[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2C(=O)C(=O)[C@H]1[C@H]1CC(=O)c2ccccc2O1 169721203 SACKKDSQYGEGQX-MMGAFACFSA-N 390.388 -0.130 10 1 GBCF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(-c2ccc(O)c(O)c2)c1 2356337562 XBEXOBHATDOZLZ-LFDJNIOPSA-N 394.376 -0.048 10 1 GBCF CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@H]1O 4475068 LDYMCRRFCMRFKB-ZUMXRPEOSA-N 399.411 -0.614 10 1 GBCF O=C1Oc2c(O)cccc2[C@@]2(O)C[C@H]1[C@]1(O)C(=O)c3cccc(O)c3C(=O)[C@@]21O 2356427966 SKQLXOHDIVIJKS-CTBGPFCRSA-N 398.323 -0.234 10 1 GBCF Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 3873806 XTPOZVLRZZIEBW-WLLUSJSYSA-N 386.412 -0.325 10 1 GBCF COC(=O)C=C(C(=O)OC)[C@@H]1c2c(O)c(O)cc(O)c2C(=O)O[C@@H]1C(=O)OC 2356476694 IBDAVHQSCSZGMQ-YGRLFVJLSA-N 396.304 -0.129 10 1 GBCF COC(=O)/C=C(/C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)OC 238787912 IJUBVZRMMXXOGT-OXRXFNFQSA-N 382.277 -0.217 10 1 GBCF Cc1cccc2c1c(N=NC(N)=S)c(O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 377871800 LLXCYLPTSFGQEP-KRBYICOBSA-N 396.425 -0.045 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CN3CCOCC3)O2)c(=O)[nH]c1=O 29318919 VUDHUKKUITYNHN-YNEHKIRRSA-N 394.388 -0.313 10 1 GBCF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H](O)C(=O)C(=O)C(=O)[C@H]2O 587835915 YQORRPUUZXNINV-VIIMDYJPSA-N 386.173 -0.240 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CC[C@@H](N)C(=O)O)O2)c(=O)[nH]c1=O 29251909 GPRGOBPSOVMTAL-LMLFDSFASA-N 396.360 -0.453 10 1 GBCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)[C@H](O)C(=O)[C@@H]2O 587833875 PRPJDXUKBULBHO-MBELBDATSA-N 386.173 -0.240 10 1 GBCF NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCN)ccc1C2=O 29059851 XWKZROLIICGBRP-UHFFFAOYSA-N 380.404 -0.161 10 1 GBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C[C@@H]2CC(CO)=NO2)c1=O 29322247 KBRVGBKEVYVVMD-LOWDOPEQSA-N 380.361 -0.586 10 1 GBCF NC(N)NC=Cc1ccc2c(c1)O[C@@H](NC(N)N)[C@@H](c1ccc(O)c(O)c1)O2 2356823859 GPNWOKSKODULFA-HZPDHXFCSA-N 388.428 -0.512 10 1 GBCF CC1(C)[C@@H]([C@H]2CC(=O)c3ccccc3O2)C(=O)C(=O)[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]21 169721202 SACKKDSQYGEGQX-RMZMSPTOSA-N 390.388 -0.130 10 1 GBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C[C@H]2CC(CO)=NO2)c1=O 253633644 KBRVGBKEVYVVMD-XQHKEYJVSA-N 380.361 -0.586 10 1 GBCF COc1ccc(N(C)CCn2nnc3c(C(N)=O)ncn3c2=O)c([N+](=O)[O-])c1 96910817 HAIKXVWAJYAXHV-UHFFFAOYSA-N 388.344 -0.562 10 1 GBCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)[C@@H](O)C(=O)[C@H]2O 587834697 SXZDQEVWFSXBBU-ITBRYTBJSA-N 386.173 -0.240 10 1 GBCF CC(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H]1O 2356704993 QFNRJVOIKSXASD-AHEZYBDSSA-N 396.348 -0.075 10 1 GBCF Nc1nc(/N=N/Cc2ccncc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 79895876 KBIZTSNJKVNORL-UZLCKXHOSA-N 386.372 -0.301 10 1 GBCF Nc1ccc(CCNc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 3873805 XTPOZVLRZZIEBW-OGIUKLMXSA-N 386.412 -0.325 10 1 GBCF CCOC(=O)[C@]1(O)C[C@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)C1 238734813 HPJJCRNQEWRFQW-NBJMIBJLSA-N 382.365 -0.167 10 1 GBCF Nc1nc(/N=N/Cc2cccnc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169727003 JNLCHJUJUKFOAV-UFVHXQETSA-N 386.372 -0.301 10 1 GBCF CCC[C@@H]1O[C@H](CC(=O)OC)[C@H](O)[C@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O 2356654611 DURBYUMOUFZILU-BQKSJUEUSA-N 394.376 -0.275 10 1 GBCF CCOC(=O)C1(O)C[C@@H](O)C(OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)C1 2356534135 HPJJCRNQEWRFQW-PYORFJLXSA-N 382.365 -0.167 10 1 GBCF COc1cc2c(cc1OC)[C@]1(NCC23CCOCC3)C(=O)C(=O)C(=O)[C@@H]1O 963194946 UVTIYKWDAPVMPT-QFBILLFUSA-N 375.377 -0.368 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)[C@@H](N)CCCCN)O2)c(=O)[nH]c1=O 29251881 QXRBUCZLBYMSHO-WUHRBBMRSA-N 395.420 -0.189 10 1 GBCF CCOC(=O)[C@@]1(O)C[C@H](O)[C@H](O)[C@@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1 238740820 LEUHYTKFUDEERH-QWIKFMBHSA-N 382.365 -0.167 10 1 GBCF COC(=O)/C=C(/C(=O)OC)[C@H]1c2c(O)c(O)cc(O)c2C(=O)O[C@@H]1C(=O)OC 238749935 IBDAVHQSCSZGMQ-PCQPLOBWSA-N 396.304 -0.129 10 1 GBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C=C(C(=O)O)O[C@@H]1[C@@H](O)CO 2356710631 LYTOSEBVFHNSFK-NOXHYTERSA-N 382.321 -0.896 10 1 GBCF N[C@@H]1[C@@H](OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O 29412566 FDXWLZVPVJRHLG-UYYRZJCPSA-N 385.372 -0.298 10 1 GBCF CCOC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1 2356596603 LEUHYTKFUDEERH-MMNPAVHPSA-N 382.365 -0.167 10 1 GBCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)[C@H](O)C(=O)[C@H]2O 587834802 SXZDQEVWFSXBBU-QCIOHUMDSA-N 386.173 -0.240 10 1 GBCF O=C1Oc2c(O)cccc2[C@@]2(O)C[C@H]1[C@@]1(O)C(=O)c3cccc(O)c3C(=O)[C@@]21O 2356427969 SKQLXOHDIVIJKS-ZYHBXEDKSA-N 398.323 -0.234 10 1 GBCF N[C@@H]1[C@H](OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)O[C@H](O)[C@@H](O)[C@@H]1O 253633134 FDXWLZVPVJRHLG-YAVHWGEVSA-N 385.372 -0.298 10 1 GBCF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(-c2ccc(O)c(O)c2)c1 473136100 XBEXOBHATDOZLZ-UJWQCDCRSA-N 394.376 -0.048 10 1 GBCF [N-]=[N+]=N[C@@H]1C[C@H](n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)O[C@@H]1CO 29559621 ILSUSIIBPRNDDX-YRGRVCCFSA-N 395.420 -0.717 10 1 GBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CC[C@H](N)C(=O)O)O2)c(O)nc1=O 253669638 GPRGOBPSOVMTAL-MMWGEVLESA-N 396.360 -0.041 10 1 GBCF Nc1nc(/N=N/Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 79976440 JLIPUSZFYCXBKP-UZLCKXHOSA-N 386.372 -0.301 10 1 GBCF COC(=O)[C@@]12C[C@H](O)[C@H](O)[C@@H](O1)[C@@H](COC(=O)C=Cc1ccc(O)c(O)c1)O2 2356446725 PUFROMHZRKJTJG-RXXJBJGQSA-N 396.348 -0.567 10 1 GBCF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(-c2ccc(O)c(O)c2)c1 2356337563 XBEXOBHATDOZLZ-MTHXSQLBSA-N 394.376 -0.048 10 1 GBCF N[C@@H]1[C@@H](OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@H]1O 29412571 FDXWLZVPVJRHLG-ZQOVORKSSA-N 385.372 -0.298 10 1 GBCF Cc1cccc2c1c(N=NC(N)=S)c(O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 377871799 LLXCYLPTSFGQEP-JDRMZHCHSA-N 396.425 -0.045 10 1 GBCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)[C@H](O)C(=O)[C@@H]2O 587834698 SXZDQEVWFSXBBU-MBELBDATSA-N 386.173 -0.240 10 1 GBCF CN1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccc(N(C)C)cc3)[C@@H]2O)CC1 2356828553 IHZYXFPTAIKXQA-DEPCRRQNSA-N 376.501 -0.057 10 1 GBCF CCOC(=O)[C@@]1(O)C[C@H](O)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)C1 2356534136 HPJJCRNQEWRFQW-XRIURRBSSA-N 382.365 -0.167 10 1 GBCF NC(N)NC=Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](NC(N)N)O2 2356833122 IEOWWXFYUATVOD-HZPDHXFCSA-N 388.428 -0.512 10 1 GBCF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@@H](O)C(=O)C(=O)C(=O)[C@@H]2O 587835916 YQORRPUUZXNINV-VOULBWASSA-N 386.173 -0.240 10 1 GBCF COC(=O)[C@@]12C[C@H](O)[C@@H](O)[C@@H](O1)[C@@H](COC(=O)C=Cc1ccc(O)c(O)c1)O2 2356446723 PUFROMHZRKJTJG-CTJLIENFSA-N 396.348 -0.567 10 1 GBCF O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c(O)c12 95919454 GPDNFWFKFOVQKU-IHYJCWBKSA-N 392.316 -0.077 10 1 GBCF biogenic,in-vitro Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CC[C@@H](N)C(=O)O)O2)c(=O)[nH]c1=O 29251903 GPRGOBPSOVMTAL-YTWAJWBKSA-N 396.360 -0.453 10 1 GBCF [N-]=[N+]=N[C@H]1C[C@@H](n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)O[C@@H]1CO 29559625 ILSUSIIBPRNDDX-SCRDCRAPSA-N 395.420 -0.717 10 1 GBCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](O)C(=O)C(=O)C(=O)[C@@H]2O 587831568 IBTBYTBERBZZEN-UBCXQZSOSA-N 386.173 -0.240 10 1 GBCF COc1cc2c(cc1OC)[C@]1(NCC23CCOCC3)C(=O)C(=O)C(=O)[C@H]1O 963194949 UVTIYKWDAPVMPT-VQIMIIECSA-N 375.377 -0.368 10 1 GBCF CC(C)[C@H](NC(=O)[C@H]1N[C@H](CN=[N+]=[N-])C[C@@H]1CN=[N+]=[N-])C(=O)NCC(N)=O 96933367 AYPNEXRDBZMASE-QCZKYFFMSA-N 380.413 -0.304 10 1 GBCF CCOC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1 2356596601 LEUHYTKFUDEERH-KPEUIFRASA-N 382.365 -0.167 10 1 GBCF NC(N)NC=Cc1ccc2c(c1)O[C@H](NC(N)N)[C@@H](c1ccc(O)c(O)c1)O2 2356823857 GPNWOKSKODULFA-CVEARBPZSA-N 388.428 -0.512 10 1 GBCF NS(=O)(=O)Oc1ccc2c(c1)C(=O)c1cc(OS(N)(=O)=O)ccc1C2=O 473136620 SWMDJTNLGNARJA-UHFFFAOYSA-N 398.374 -0.373 10 1 GBCF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12C(=O)C(=O)C(=O)[C@H]2O 963141254 KOZVRSGYYYSYBP-HIETZZAVSA-N 396.377 -0.333 10 1 GBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C[C@@H]2CC(CO)=NO2)c1=O 29322256 KBRVGBKEVYVVMD-RVMXOQNASA-N 380.361 -0.586 10 1 GBCF CN1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccc(N(C)C)cc3)[C@@H]2O)CC1 2356828555 IHZYXFPTAIKXQA-SLHNCBLASA-N 376.501 -0.057 10 1 GBCF CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O 9229224 LDYMCRRFCMRFKB-HNSFDTNUSA-N 399.411 -0.614 10 1 GBCF in-vitro O=C1Oc2c(O)cccc2[C@@]2(O)C[C@H]1[C@@]1(O)C(=O)c3cccc(O)c3C(=O)[C@]21O 2356427967 SKQLXOHDIVIJKS-SEKDPYQVSA-N 398.323 -0.234 10 1 GBCF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1N/N=N/Cc1ccccc1 17212599 MNMWZPRCWVDILM-GUIRCDHDSA-N 377.357 -0.873 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CC[C@H](N)C(=O)O)O2)c(O)nc1=O 299858445 GPRGOBPSOVMTAL-UKKRHICBSA-N 396.360 -0.041 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(C[C@@H]2CC(CO)=NO2)c1=O 38154499 KBRVGBKEVYVVMD-ZDEQEGDKSA-N 380.361 -0.586 10 1 GBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(C[C@H]2CC(CO)=NO2)c1=O 38154498 KBRVGBKEVYVVMD-VOAKCMCISA-N 380.361 -0.586 10 1 GBCF CC(=O)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 1772635521 BRMYXJWXTCELRG-APTFEVBOSA-N 396.348 -0.075 10 1 GBCF N[C@@H]1[C@H](OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O 253633128 FDXWLZVPVJRHLG-JLTFKRJCSA-N 385.372 -0.298 10 1 GBCF N[C@H]1[C@@H](OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@@H]1O 29412563 FDXWLZVPVJRHLG-SBUWESJJSA-N 385.372 -0.298 10 1 GBCF CC(C)[C@H](N)C(=O)O[C@H]1[C@@H](C)[C@H](n2ccc(N)nc2=O)O[C@@]1(CO)N=[N+]=[N-] 84604324 APIVESAWBBDQLH-JJKIJVRYSA-N 381.393 -0.116 10 1 GBCF O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H]1O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@H]1O2 2356466167 VZDAUTWTNKAFSV-KSRBRMDJSA-N 382.321 -0.655 10 1 GBCF CN1C(=O)Nc2cc(N3CCOCC3)c([N+](=O)[O-])cc2[C@@]12NC(=O)NC2=O 13456011 PGZJCJSDIXEXLY-OAHLLOKOSA-N 376.329 -0.099 10 1 GBCF C[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O 53312988 NXGRWLZBMOQRLF-KHDIDITISA-N 387.396 -0.448 10 1 GBCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)[C@H](O)C(=O)[C@H]2O 587833879 PRPJDXUKBULBHO-QCIOHUMDSA-N 386.173 -0.240 10 1 GBCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)[C@@H](O)C(=O)[C@@H]2O 587834696 SXZDQEVWFSXBBU-IRSJGVQSSA-N 386.173 -0.240 10 1 GBCF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@@H](O)C(=O)C(=O)C(=O)[C@@H]2O 587831570 IBTBYTBERBZZEN-VOULBWASSA-N 386.173 -0.240 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(C[C@H]2CC(CO)=NO2)c1=O 38154500 KBRVGBKEVYVVMD-MROQNXINSA-N 380.361 -0.586 10 1 GBCF Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 3873804 XTPOZVLRZZIEBW-KDQZPGIASA-N 386.412 -0.325 10 1 GBCF in-vitro COC(=O)C=C(C(=O)OC)[C@H]1c2c(O)c(O)cc(O)c2C(=O)O[C@H]1C(=O)OC 2356476693 IBDAVHQSCSZGMQ-IINYFYTJSA-N 396.304 -0.129 10 1 GBCF CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@@H](O)[C@H]1O 3871353 LDYMCRRFCMRFKB-KYZVSKTDSA-N 399.411 -0.614 10 1 GBCF Nc1nc(/N=N/Cc2ccccn2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169726995 JLIPUSZFYCXBKP-UFVHXQETSA-N 386.372 -0.301 10 1 GBCF COC(=O)C=C(C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@H]1C(=O)OC 2356694785 IJUBVZRMMXXOGT-GXFFZTMASA-N 382.277 -0.217 10 1 GBCF COC(=O)C=C(C(=O)O)[C@@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)OC 2356694786 IJUBVZRMMXXOGT-MFKMUULPSA-N 382.277 -0.217 10 1 GBCF Nc1ccc(CCNc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 3873802 XTPOZVLRZZIEBW-AZAGILFBSA-N 386.412 -0.325 10 1 GBCF in-vitro COC(=O)C=C(C(=O)OC)[C@@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@H]1C(=O)OC 2356659685 OEUIKZZDJWSHAW-BXUZGUMPSA-N 396.304 -0.129 10 1 GBCF NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)/C=C/c1ccc(O)c(O)c1 53243098 RQHCVJOPOIUIEK-OHVSUOQFSA-N 387.396 -0.447 10 1 GBCF [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O 33504455 HQMIMMWBQHWYBR-MNCSTQPFSA-N 395.113 -0.929 10 1 GBCF COC(=O)/C=C(/C(=O)OC)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)OC 85541304 OEUIKZZDJWSHAW-JMZAUNQWSA-N 396.304 -0.129 10 1 GBCF biogenic,in-vitro O=C1c2ccccc2C(=O)c2c(NC[C@@H](O)CO)ccc(NC[C@H](O)CO)c21 17257093 AQNZDXHBYRTSHA-TXEJJXNPSA-N 386.404 -0.008 10 1 GBCF CC1(C)[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2C(=O)C(=O)[C@H]1[C@@H]1CC(=O)c2ccccc2O1 169721201 SACKKDSQYGEGQX-VTOSRWCFSA-N 390.388 -0.130 10 1 GBCF O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H]1O[C@@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]1O2 2356466166 VZDAUTWTNKAFSV-FXMDWNBTSA-N 382.321 -0.655 10 1 GBCF CCOC(=O)C1(O)C[C@H](O)C(OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)C1 2356534134 HPJJCRNQEWRFQW-GPIMWBBRSA-N 382.365 -0.167 10 1 GBCF C[C@]1(O)CC(=O)[C@@]2(O)[C@](O)(CC[C@H]3C(=O)c4c(O)cccc4C(=O)[C@]32O)C1 39060077 FZVVDODTUNGJLG-RZQCVPNZSA-N 376.361 -0.512 10 1 GBCF O=c1nc(O)c(/N=N/NCc2ccccc2)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 254145436 MNMWZPRCWVDILM-RGCMKSIDSA-N 377.357 -0.651 10 1 GBCF NC(N)NC=Cc1ccc2c(c1)O[C@@H](NC(N)N)[C@H](c1ccc(O)c(O)c1)O2 2356823860 GPNWOKSKODULFA-JKSUJKDBSA-N 388.428 -0.512 10 1 GBCF CN1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccc(N(C)C)cc3)[C@H]2O)CC1 2356828552 IHZYXFPTAIKXQA-CXQPBAHBSA-N 376.501 -0.057 10 1 GBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CC[C@@H](N)C(=O)O)O2)c(=O)[nH]c1=O 29251895 GPRGOBPSOVMTAL-GWOFURMSSA-N 396.360 -0.453 10 1 GBCF COC(=O)C=C(C(=O)OC)[C@H]1c2c(O)c(O)cc(O)c2C(=O)O[C@@H]1C(=O)OC 2356476692 IBDAVHQSCSZGMQ-HZMBPMFUSA-N 396.304 -0.129 10 1 GBCF CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O 49785775 LDYMCRRFCMRFKB-AHXJXLJNSA-N 399.411 -0.614 10 1 GBCF in-vitro C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(O)c(O)c1)C(N)=O 53295228 YBZONJKWGGHAQH-KHDIDITISA-N 387.396 -0.448 10 1 GBCF [N-]=[N+]=N[C@@H]1C[C@H](n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)O[C@H]1CO 40663134 ILSUSIIBPRNDDX-MBNYWOFBSA-N 395.420 -0.717 10 1 GBCF O=C1Oc2c(O)cccc2[C@@]2(O)C[C@H]1[C@]1(O)C(=O)c3cccc(O)c3C(=O)[C@]21O 2356427968 SKQLXOHDIVIJKS-VONWNFJESA-N 398.323 -0.234 10 1 GBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@H]([C@H](O)CO)OC(C(=O)O)=C[C@H]1O 2356710628 LYTOSEBVFHNSFK-BHTHQVBYSA-N 382.321 -0.896 10 1 GBCF OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4O)ncnc32)[C@H](O)[C@@H]1O 28647969 POGKOKMWOKMYBP-IWCJZZDYSA-N 389.368 -0.539 10 1 GBCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](O)C(=O)C(=O)C(=O)[C@@H]2O 587835912 YQORRPUUZXNINV-NUIWFRIISA-N 386.173 -0.240 10 1 GBCF COC(=O)[C@@]12C[C@H](O)[C@@H](O)[C@@H](O1)[C@H](COC(=O)C=Cc1ccc(O)c(O)c1)O2 2356446724 PUFROMHZRKJTJG-JDVPTSSJSA-N 396.348 -0.567 10 1 GBCF CCOC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)C1 238766785 HPJJCRNQEWRFQW-JKFBRHHXSA-N 382.365 -0.167 10 1 GBCF COC(=O)C=C(C(=O)OC)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)OC 2356659686 OEUIKZZDJWSHAW-FZMZJTMJSA-N 396.304 -0.129 10 1 GBCF CN1C(=O)Nc2cc(N3CCOCC3)c([N+](=O)[O-])cc2[C@]12NC(=O)NC2=O 13456013 PGZJCJSDIXEXLY-HNNXBMFYSA-N 376.329 -0.099 10 1 GBCF N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@H]1OCc1ccc2c(c1)C(=O)c1ccccc1C2=O 253633131 FDXWLZVPVJRHLG-LXPIXPORSA-N 385.372 -0.298 10 1 GBCF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C(=O)C(=O)C(=O)[C@@H]2O 963141245 KOZVRSGYYYSYBP-GFSUWRJQSA-N 396.377 -0.333 10 1 GBCF NC(N)NC=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](NC(N)N)O2 2356833123 IEOWWXFYUATVOD-JKSUJKDBSA-N 388.428 -0.512 10 1 GBCF CCOC(=O)[C@]1(O)C[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)C1 70454452 LEUHYTKFUDEERH-JEACWUJLSA-N 382.365 -0.167 10 1 GBCF biogenic,in-vitro [N-]=[N+]=N[C@H]1C[C@@H](n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)O[C@H]1CO 40663128 ILSUSIIBPRNDDX-OBJOEFQTSA-N 395.420 -0.717 10 1 GBCF Nc1nc(/N=N/Cc2ccncc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169727020 KBIZTSNJKVNORL-UFVHXQETSA-N 386.372 -0.301 10 1 GBCF N[C@H]1[C@@H](OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)O[C@H](O)[C@H](O)[C@H]1O 29412569 FDXWLZVPVJRHLG-CKMGUBGDSA-N 385.372 -0.298 10 1 GBCF Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@H](COP(=O)(O)O)C(=S)C(=S)[C@@H]1N2 31976568 KBZBGUMPKMXMLE-IFQPEPLCSA-N 393.343 -0.868 10 1 GBCF in-vitro O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 238731442 GPDNFWFKFOVQKU-JUUUZZERSA-N 392.316 -0.077 10 1 GBCF COc1cc2c(cc1OC)[C@@]1(NCC23CCOCC3)C(=O)C(=O)C(=O)[C@@H]1O 963194944 UVTIYKWDAPVMPT-LPHOPBHVSA-N 375.377 -0.368 10 1 GBCF CCOC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1 2356596596 LEUHYTKFUDEERH-DNUAJFIVSA-N 382.365 -0.167 10 1 GBCF Nc1ccc(CCNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 13783274 XTPOZVLRZZIEBW-TXPWEPMLSA-N 386.412 -0.325 10 1 GBCF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C(=O)C(=O)C(=O)[C@H]2O 963141258 KOZVRSGYYYSYBP-KQKMSYGOSA-N 396.377 -0.333 10 1 GBCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](O)C(=O)C(=O)C(=O)[C@@H]2O 587831565 IBTBYTBERBZZEN-NUIWFRIISA-N 386.173 -0.240 10 1 GBCF CC1(C)[C@@H]([C@@H]2CC(=O)c3ccccc3O2)C(=O)C(=O)[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]21 169721200 SACKKDSQYGEGQX-UCCRHHSSSA-N 390.388 -0.130 10 1 GBCF CC(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O 2356704994 QFNRJVOIKSXASD-CXHZTBPHSA-N 396.348 -0.075 10 1 GBCF Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](CN=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O 13525795 FROSCFRFIGNCPC-FDDDBJFASA-N 377.250 -0.861 10 1 GBCF Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1 7996694 XTPOZVLRZZIEBW-ADOMEBDSSA-N 386.412 -0.325 10 1 GBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)CC[C@H](N)C(=O)O)O2)c(=O)[nH]c1=O 40670759 GPRGOBPSOVMTAL-NAKRPEOUSA-N 396.360 -0.453 10 1 GBCF O=C1c2ccccc2C(=O)c2c(NC[C@H](O)CO)ccc(NC[C@H](O)CO)c21 5647234 AQNZDXHBYRTSHA-RYUDHWBXSA-N 386.404 -0.008 10 1 GBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CN3CCOCC3)O2)c(=O)[nH]c1=O 29318903 VUDHUKKUITYNHN-UPJWGTAASA-N 394.388 -0.313 10 1 GBCF COCC(=O)N1C[C@H]2COCCN2C2(CN(Cc3ccc(O)c(O)c3)C2)C1 2356592889 ODNVMSVLCIVCGE-HNNXBMFYSA-N 377.441 -0.158 10 1 GBCF COC(=O)C=C(C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)OC 2356694784 IJUBVZRMMXXOGT-GWCFXTLKSA-N 382.277 -0.217 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C[C@@H]2CC(CO)=NO2)c1=O 13605787 KBRVGBKEVYVVMD-WUHRBBMRSA-N 380.361 -0.586 10 1 GBCF O=C1c2ccccc2C(=O)c2c(NC[C@@H](O)CO)ccc(NC[C@@H](O)CO)c21 5647242 AQNZDXHBYRTSHA-VXGBXAGGSA-N 386.404 -0.008 10 1 GBCF O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H]1O[C@@]2(C(=O)O)C[C@H](O)[C@H](O)[C@H]1O2 2356466168 VZDAUTWTNKAFSV-PYTMVJMLSA-N 382.321 -0.655 10 1 GBCF [N-]=[N+]=N[C@@H]1C[C@@H](n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)O[C@H]1CO 40663132 ILSUSIIBPRNDDX-DYEKYZERSA-N 395.420 -0.717 10 1 GBCF O=C1Oc2c(O)cccc2[C@@]2(O)C[C@@H]1[C@]1(O)C(=O)c3cccc(O)c3C(=O)[C@@]21O 238786436 SKQLXOHDIVIJKS-IPNDQMHVSA-N 398.323 -0.234 10 1 GBCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](O)C(=O)C(=O)C(=O)[C@@H]2O 587835914 YQORRPUUZXNINV-UBCXQZSOSA-N 386.173 -0.240 10 1 GBCF CC(C)[C@H](N)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](C)[C@@H]1O 84604320 GVAWPMGSJQKQPJ-JJKIJVRYSA-N 381.393 -0.116 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OC[C@H]3O[C@H]3CO)O2)c(=O)[nH]c1=O 26752919 FNRUEVJKFMBJCC-PREPNJAASA-N 397.344 -0.276 10 1 GBCF CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@@H](O)[C@H]1O 3871352 LDYMCRRFCMRFKB-KHSSZTOVSA-N 399.411 -0.614 10 1 GBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CN3CCOCC3)O2)c(=O)[nH]c1=O 29318914 VUDHUKKUITYNHN-XQQFMLRXSA-N 394.388 -0.313 10 1 GBCF CN1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccc(N(C)C)cc3)[C@H]2O)CC1 2356828554 IHZYXFPTAIKXQA-OBKDMQGPSA-N 376.501 -0.057 10 1 GBCF O=S(=O)(NNS(=O)(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 202704737 QECDTKZIFUQMSQ-UHFFFAOYSA-N 376.368 -0.319 10 1 GBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)[C@H](N)CCCCN)O2)c(=O)[nH]c1=O 71295777 QXRBUCZLBYMSHO-YVECIDJPSA-N 395.420 -0.189 10 1 GBCF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H](O)C(=O)C(=O)C(=O)[C@H]2O 587831569 IBTBYTBERBZZEN-VIIMDYJPSA-N 386.173 -0.240 10 1 GBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@H]([C@@H](O)CO)OC(C(=O)O)=C[C@H]1O 2356710630 LYTOSEBVFHNSFK-KOZAUXTDSA-N 382.321 -0.896 10 1 GBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C=C(C(=O)O)O[C@@H]1[C@H](O)CO 2356710629 LYTOSEBVFHNSFK-CZPYZCIJSA-N 382.321 -0.896 10 1 GBCF COC(=O)[C@@]12C[C@H](O)[C@H](O)[C@@H](O1)[C@H](COC(=O)C=Cc1ccc(O)c(O)c1)O2 2356446726 PUFROMHZRKJTJG-WSLKZVHASA-N 396.348 -0.567 10 1 GBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CC[C@@H](N)C(=O)O)O2)c(=O)[nH]c1=O 29251889 GPRGOBPSOVMTAL-DBIOUOCHSA-N 396.360 -0.453 10 1 GBCF COC(=O)C=C(C(=O)O)[C@@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@H]1C(=O)OC 2356694787 IJUBVZRMMXXOGT-ZWNOBZJWSA-N 382.277 -0.217 10 1 GBCF Nc1nc(/N=N/Cc2cccnc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169727002 JNLCHJUJUKFOAV-UZLCKXHOSA-N 386.372 -0.301 10 1 GBCF COC(=O)[C@]12C[C@@H](O)[C@@H](O)[C@H](O1)[C@@H](COC(=O)/C=C/c1ccc(O)c(O)c1)O2 103267982 PUFROMHZRKJTJG-CKVBUWGNSA-N 396.348 -0.567 10 1 GBCF Cc1cccc2c1c(N=NC(N)=S)c(O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 377871797 LLXCYLPTSFGQEP-BOOWFZGHSA-N 396.425 -0.045 10 1 GBCF [N-]=[N+]=N[C@H]1C[C@H](n2cc(CCC(=O)NCCCCN)c(=O)[nH]c2=O)O[C@@H]1CO 29559629 ILSUSIIBPRNDDX-OUCADQQQSA-N 395.420 -0.717 10 1 GBCF CCOC(=O)[C@]1(O)C[C@H](O)[C@@H](OC(=O)/C=C\c2ccc(O)c(O)c2)[C@@H](O)C1 238769794 HPJJCRNQEWRFQW-QWIKFMBHSA-N 382.365 -0.167 10 1 GBCF NC(N)NC=Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](NC(N)N)O2 2356833120 IEOWWXFYUATVOD-CVEARBPZSA-N 388.428 -0.512 10 1 GBCF CCC[C@@H]1O[C@H](CC(=O)OC)[C@H](O)[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O 2356654614 DURBYUMOUFZILU-WUXMZBQQSA-N 394.376 -0.275 10 1 GBCF CCOC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1 238775986 LEUHYTKFUDEERH-NJUVEGCXSA-N 382.365 -0.167 10 1 GBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)CC[C@@H](N)C(=O)O)O2)c(O)nc1=O 253669642 GPRGOBPSOVMTAL-RCWTZXSCSA-N 396.360 -0.041 10 1 GBCF NC(N)NC=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](NC(N)N)O2 2356833121 IEOWWXFYUATVOD-HOTGVXAUSA-N 388.428 -0.512 10 1 GBCF