smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O 39808599 ZXAGTABZUOMUDO-MDZLAQPJSA-N 374.438 -0.982 0 1 FBAF biogenic N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)O 587219768 LOMFSDYSLFHETI-IUCAKERBSA-N 374.357 -0.257 0 1 FBAF COc1cc(CCC(C)=O)ccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257430725 GXSGZLLXMDVQAS-ZOFXXKQRSA-N 356.371 -0.605 0 1 FBAF endogenous,in-man O=C(O)c1cccc2c(N3CCOCC3)c([C@@H](O)[C@H](O)[C@H](O)CO)[nH]c12 587639291 QNELUYCBCMKJJM-HFBAOOFYSA-N 366.370 -0.550 0 1 FBAF Cc1cc(C(=O)NCC2(COc3cnccn3)C[C@H](O)[C@@H](O)C2)n(C)n1 2356298742 YHEOTQWYZOMBHL-KBPBESRZSA-N 361.402 -0.171 0 1 FBAF CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O 13369776 ZFCGPWGFGUDLHO-KZZRWZIVSA-N 357.407 -0.613 0 1 FBAF in-vitro N[C@@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C1COC1 587256793 MGOIUBNZIPYBCH-MRXNPFEDSA-N 359.430 -0.041 0 1 FBAF 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C[C@@H]1Cc2c(Cl)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)cc(O)c2C(=O)O1 2356328146 PJTWTEDKJNSLSF-RTNGCMKESA-N 360.746 -0.035 0 1 FBAF O=P(O)(O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](n2ccc3ccccc32)[C@@H]1O 2356345466 RKPCXXCZORRXOQ-MRTXSQPYSA-N 359.271 -0.269 0 1 FBAF CCOC(=O)CN1C(=O)c2c(NC(=O)C(=O)O)cccc2S1(=O)=O 5924111 HGLWVSUTSXWNHW-UHFFFAOYSA-N 356.312 -0.583 0 1 FBAF CO[C@H]1O[C@H](CNS(=O)(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 96174840 FKIACGGVYAZLSF-BCTLRFEVSA-N 359.400 -0.969 0 1 FBAF Nc1nc(=O)n([C@@H]2CO[C@H](CO)[C@H](O)C2)cc1I 253663361 HQCJRYRWYBPXGH-UIISKDMLSA-N 367.143 -0.887 0 1 FBAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]2O1 2356295221 UXMKBDQLYZLNFT-OBORUHMCSA-N 359.423 -0.868 0 1 FBAF O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)S2)cc1I 26292495 YMPAONUNZOESDC-RITPCOANSA-N 356.141 -0.278 0 1 FBAF CC(=O)OC[C@H](O[C@H](CO)COC(C)=O)n1cnc2c(F)nc(N)nc21 28110787 ZIVIOQOIPBDYMK-ZJUUUORDSA-N 371.325 -0.450 0 1 FBAF 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0 1 FBAF CC(=O)OC[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)CN1C(C)=O 2356723825 UWAXKEPCPIIJKB-LVQVYYBASA-N 373.358 -0.425 0 1 FBAF OC[C@H]1O[C@@H](n2cnc3c(NOCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 28864598 YRWOZNWCGLAHSD-LSCFUAHRSA-N 373.369 -0.019 0 1 FBAF COc1cc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2cn1 587218238 FXNJPZFRDPXJPR-YUMQZZPRSA-N 365.346 -0.730 0 1 FBAF COCc1cn(C[C@@H]2C[C@H](NS(=O)(=O)CC(C)C)[C@@H](O)[C@@H]2O)nn1 2356295819 YMPWRKYJZFVOKK-SCUASFONSA-N 362.452 -0.890 0 1 FBAF CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1)C(=O)N[C@H](CCCCN)C(=O)O 2356654833 LXLFEIHKWGHJJB-DGAVXFQQSA-N 356.467 -0.032 0 1 FBAF NC[C@@H]1O[C@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@H]1O 2356818260 DSCAYCXSWKYAKJ-OHFALNGGSA-N 353.394 -0.688 0 1 FBAF COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc1O 2356540573 CIQXSNSYUDPULO-YYIAUSFCSA-N 364.350 -0.059 0 1 FBAF CCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@H]1O 2356603754 NKNWHVPAHBFUMD-XYTFPVCRSA-N 371.434 -0.770 0 1 FBAF Cc1cn([C@@H]2O[C@H](CC(=O)Oc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 13140540 VVCRAHKYKGIMCS-OEYIWLLWSA-N 362.338 -0.540 0 3 FBAF O=C(O)/C=C/c1cc2ccoc2cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85875968 XRLPSAYLYDMYGX-XTPVNQLISA-N 366.322 -0.291 0 1 FBAF in-man COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1 145131794 WZYLCZULUZFCHF-UEHMLNNNSA-N 352.339 -0.263 0 1 FBAF COc1ccc(CN[C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@@H]2O)cc1 2356286946 BEMBLFDSFJBACV-BRWVUGGUSA-N 365.430 -0.045 0 1 FBAF COCc1cn(C[C@@H]2C[C@H](NS(=O)(=O)CC(C)C)[C@H](O)[C@@H]2O)nn1 2356295812 YMPWRKYJZFVOKK-DEQVHRJGSA-N 362.452 -0.890 0 1 FBAF COC(=O)[C@](O)(CC(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O 2356558348 WOCSYFBKPNKGJB-BBRMVZONSA-N 368.294 -0.219 0 1 FBAF CC(=O)O[C@@]1(C)CC[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21 2356862958 VCXAJOGTIREAPX-WBMSCYOMSA-N 374.386 -0.979 0 1 FBAF CCOC(=O)[C@@H]([C@@H](SCCO)C(=O)OCC)n1ccc(N)nc1=O 1647383 XZWBNFSXIWTASY-GHMZBOCLSA-N 359.404 -0.413 0 1 FBAF CN(C)c1ccc(C(=O)N2CCN3C(=O)N(CC(N)=O)C(=O)[C@@H]3C2)cc1 5397148 HAKKXVXOCRTGED-ZDUSSCGKSA-N 359.386 -0.674 0 1 FBAF biogenic CC(C)C(=O)c1c(O)cc(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14593851 PSBKCHXAPMSDFN-PLTLITPRSA-N 358.343 -0.885 0 1 FBAF endogenous,in-man OC[C@H]1O[C@@H](CNCc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 96282379 VWONMAFLZSBUPG-MEBFFEOJSA-N 352.214 -0.075 0 1 FBAF COc1cc2c(cc1OC)[C@]1(C(=O)C(=O)O[C@@H]1[C@@H](O)CO)N(C)[C@H](C)C2 962558070 AJDBSXQTTUCZHH-GIYIVOLLSA-N 365.382 -0.377 0 1 FBAF O=C1C=CC[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)O1 2356450572 ANUPXNGYFANTHY-QZLWLOPNSA-N 368.338 -0.885 0 1 FBAF CC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 4148846 YJQGBKWJCMPGTO-KOLCDFICSA-N 372.447 -0.313 0 1 FBAF CC(C)COC(=O)N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21 40712620 QKZZJUXYXZYNGB-SAOAKYDJSA-N 366.378 -0.590 0 1 FBAF CCCc1c(O)ccc2c1O[C@H](C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2=O 587485505 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366.238 -0.319 0 1 FBAF CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCCC[C@H]1C(N)=O 40843229 SLTIZYQUOUXSKI-AVGNSLFASA-N 352.435 -0.338 0 1 FBAF CCCNC(=O)N[C@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO 95676241 XCSADXMQLTVTGS-KKUMJFAQSA-N 356.467 -0.232 0 1 FBAF C[C@@H](CC[C@H]1OC(=O)c2ccccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95910052 JXLOFNHWMAAUEM-UBMMXFHCSA-N 368.382 -0.117 0 1 FBAF biogenic,in-vitro COCc1cn(C[C@@H]2C[C@H](NC(=O)C3CCOCC3)[C@H](O)[C@H]2O)nn1 2356296042 ZXIPSLXFIOFRLC-MXAVVETBSA-N 354.407 -0.922 0 1 FBAF Cc1ncc(COP(=O)(O)O)c(CN[C@H](C(=O)O)[C@@H](C)O)c1O 6545593 IZWQBQLGLAKRMN-XCBNKYQSSA-N 350.264 -0.371 0 1 FBAF in-vivo COC(=O)[C@H](CO)O[C@H](O[C@@H](C#N)c1ccccc1)[C@@H](O)C(=O)OC 14959258 BQIOAYLGMWMRRP-QCQGSNGOSA-N 353.327 -0.322 0 1 FBAF biogenic CO[C@H]1O[C@@H](CO)[C@H](Sc2nc(CN(C)C)ccc2O)[C@@H](O)[C@H]1O 40514745 VGGJSXAGNQPFGC-AIUMHDJVSA-N 360.432 -0.605 0 1 FBAF C[C@H](O)[C@H]1OC(=O)C=C2[C@]3(C)[C@@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@@H]4O[C@@H]43)[C@H]3O[C@]213 85509006 QGIYLZDWJPBJKS-UYVVGEQTSA-N 364.350 -0.934 0 1 FBAF biogenic,in-vitro CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO 95908229 LJGUQBBKFZFLJA-RRFJBIMHSA-N 356.467 -0.164 0 1 FBAF CCCc1c(O)ccc2c1O[C@@](CO)([C@@H](O)[C@@H](O)[C@H](O)CO)CC2=O 587475776 AHYCBIGWCFIYFG-OHFALNGGSA-N 356.371 -0.884 0 1 FBAF COCC(=O)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@@H](O)[C@@H]1O 2356286635 JRABCKKBFXHJNA-IXKJSCDLSA-N 351.403 -0.742 0 1 FBAF COc1cc(CC[C@@H](C)O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356644498 IXDGQDQAFQHZBG-DIMLFLNKSA-N 358.387 -0.813 0 1 FBAF O=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCOCC1)c1cccc(F)c1 2356710511 GSRULIXTGFTMMI-JJXSEGSLSA-N 354.378 -0.623 0 1 FBAF Nc1nc(OC2CCCCC2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 48999441 QNBHIJKKTYKKJT-OXUWNYNTSA-N 365.390 -0.269 0 1 FBAF CN(C)CCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc12 2356459278 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NC(=O)C1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccco3)[C@H]2O)CC1 2356873408 ZEODSSRGBZNRCX-GAGVYUBLSA-N 351.403 -0.580 0 1 FBAF CC(=O)c1cccc(O[C@@H]2C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]2O)c1 25198469 XSLJZTJNTGHFIA-INMHGKMJSA-N 362.382 -0.320 0 1 FBAF biogenic O=c1oc2cc(O)c(OS(=O)(=O)O)cc2cc1OS(=O)(=O)O 2356801134 RJPPHPOTSKNZIY-UHFFFAOYSA-N 354.270 -0.138 0 1 FBAF Cn1c(NCCNC[C@H](O)COc2ccccc2F)cc(=O)n(C)c1=O 26984497 RGLIJMJJLPLWAX-LBPRGKRZSA-N 366.393 -0.336 0 1 FBAF COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1O 27716237 NJKIOBSORJSLHW-JDTTZNEISA-N 366.330 -0.412 0 1 FBAF COC(=O)[C@H](Cc1ccc(O)cc1)N1C[C@@H](CO)O[C@H](OC)[C@H](O)C1 72180482 SOXDTWQKRFIYAM-MPTYRVRUSA-N 355.387 -0.497 0 1 FBAF CC(=O)OC[C@H]1O[C@@H](n2ncc(N)cc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 169325890 ZRJMRJISWGVNDW-NMFUWQPSSA-N 369.330 -0.851 0 1 FBAF CC(C)C[C@@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCC[C@H](N)C(=O)O 238748360 ZVGQDSFLALZVNS-USZNOCQGSA-N 373.406 -0.932 0 1 FBAF CN(C)S(=O)(=O)c1cccc2nc(CNCCNCC(=O)O)[nH]c12 587229100 OBIPZIXTSGKSJJ-UHFFFAOYSA-N 355.420 -0.423 0 1 FBAF O=C1C[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587529750 DBBBFLZTIAOPAO-SMLCLMEVSA-N 352.383 -0.665 0 1 FBAF CC1(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@]2(C)OC(=O)C=C12 2356387509 WFNLLLYWGLKLJX-XDASAOIPSA-N 358.387 -0.767 0 1 FBAF COC(=O)c1cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2s1 96900639 PTXYEMVQVSUYMH-WEAWUXQSSA-N 370.379 -0.133 0 1 FBAF COc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cn1 587219978 MCHYVVOTAKLVPP-JGVFFNPUSA-N 365.346 -0.730 0 1 FBAF C[C@H](O)[C@H](O)[C@@H](O)[C@@]1(CO)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962727771 ASMWOGZGPBPMDX-JCEYZCGSSA-N 363.332 -0.378 0 1 FBAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(CO)[C@H](C)O)[C@@H]12 2356549723 IMZYUCHNYPUYBN-OGIUKLMXSA-N 369.414 -0.474 0 1 FBAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CNCCN1C(C)=O 25425832 DLGHRSUGKBSCEM-JKSUJKDBSA-N 363.414 -0.284 0 1 FBAF biogenic COC(=O)[C@@H]1CCCN1CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 27423727 YYCYBYLKIZCNOY-XIJZCFGVSA-N 356.400 -0.168 0 1 FBAF O=c1[nH]c(=O)n([C@H]2C[C@H](CO)C[C@H]2O)cc1I 29342828 YTGFYCGQKIPXFJ-APQOSEDMSA-N 352.128 -0.555 0 1 FBAF Nc1ncnc2c1c(/C=C/Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 33985633 YYERBORFPOTPMP-NESUXYNQSA-N 371.191 -0.009 0 1 FBAF C[C@@H](CC[C@H]1OC(=O)C2=CCCC[C@@H]21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95910054 ZMZOLLLUCBNZTC-BVWOKLKOSA-N 372.414 -0.377 0 1 FBAF biogenic,in-vitro O=C(O)C[C@H](CCc1ccccc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169304042 HRYIDVZLDQBLFF-PUVXDUKWSA-N 356.371 -0.721 0 1 FBAF COc1cc(C(F)F)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 169692568 SQMFWXJAJQWKLF-OVKLUEDNSA-N 366.313 -0.180 0 1 FBAF Cc1cn([C@@H]2C=C[C@H](CNC(=O)C[C@]3(C)C[C@@H](O)CN3)O2)c(O)nc1=O 253637144 ZKQDHVZSEROQAS-WOKLECCJSA-N 364.402 -0.670 0 1 FBAF OC[C@H]1O[C@@H](OCCCc2nc(O)c3ccccc3n2)[C@@H](O)[C@H](O)[C@H]1O 2356578004 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354.315 -0.433 0 1 FBAF CCCC(=O)c1c(O)cc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356379485 WVNHYQZOJMNKPX-GAUGTXIDSA-N 358.343 -0.741 0 1 FBAF CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCN(C)CC3)[C@@H](O)[C@@H]2O1 2356397420 MOESDSRDHDIIQU-KCEFYPGHSA-N 355.479 -0.128 0 1 FBAF O=C1C=CC[C@H](c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)O1 2356413984 NHQCBCFHSBCPOB-UMKNANMMSA-N 352.339 -0.591 0 1 FBAF CN(C)CCc1c[nH]c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc12 13380104 GNUFCIHWKPAEBF-OBVSXPTNSA-N 366.414 -0.549 0 1 FBAF endogenous,in-man CCCCNC(=O)c1cn([C@@H]2[C@@H](O)[C@H](SC)O[C@H](CO)[C@@H]2O)nn1 28111673 MXYUMBCDPIFURO-LARJDALCSA-N 360.436 -0.849 0 1 FBAF O=c1ccc2cc3ccoc3c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2o1 257401373 CXQMYXUCGMYFCD-DYVCHYTQSA-N 364.306 -0.282 0 1 FBAF endogenous,in-man CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc32)[C@H](O)[C@H]1O 2356578846 IYOUJJMBBKPHEV-VRKREXBASA-N 370.427 -0.996 0 1 FBAF 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O=C(O)C[C@@](O)(C(=O)O)[C@H](OC(=O)/C=C\c1ccc(O)cc1)C(=O)O 238753338 ZHUVVSHTKJAVQB-FZTQBEOASA-N 354.267 -0.308 0 1 FBAF Cc1cc(C(=O)NC[C@@]2(COc3cnccn3)C[C@H](O)[C@H](O)C2)n(C)n1 2356298741 YHEOTQWYZOMBHL-HALDLXJZSA-N 361.402 -0.171 0 1 FBAF Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(C)c(C)c(=O)oc2c1 2356743130 GFGYLDPNRXIKLG-GHVFGFPKSA-N 366.366 -0.103 0 1 FBAF C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN4C=NCN4C3)[C@@H](C)[C@@H]12 2356809550 AQVAGKVTCAPOOA-HHKYUTTNSA-N 352.416 -0.226 0 1 FBAF O=C(O)CSCC(=O)N[C@@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]2C1 6761015 UZFIAHSQRJUFMD-GMTAPVOTSA-N 355.416 -0.715 0 1 FBAF biogenic COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H](O)[C@](C)(O)[C@H](O)[C@@H]3O 14860506 ORGRJEUOBWTYIP-QXSJWSMHSA-N 352.295 -0.801 0 1 FBAF biogenic Nc1ccn([C@@H]2CS[C@H](COC(=O)CP(=O)(O)O)O2)c(=O)n1 26295302 HODMZCXCUCQKHS-IONNQARKSA-N 351.277 -0.866 0 1 FBAF CC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CNC(=O)CN1CCOCC1 95895815 PTHHJXYLCZQWJA-ZHALLVOQSA-N 361.442 -0.190 0 1 FBAF CCO[C@H]1[C@@H]2[C@@H](N[C@@H]3[CH][CH][CH][CH][C@H]23)[C@H]2N[C@H]3[CH][CH][CH][CH][C@@H]3C(=O)N2[C@@H]1O 238767231 HQMDRCFLSNGGRN-JOBAIFSESA-N 355.438 -0.299 0 1 FBAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)CO 587616859 MVLJTNPXVWSXKA-TUWJGKSUSA-N 362.334 -0.203 0 1 FBAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCN(C)CC3)[C@H](O)[C@@H]2O1 2356772751 HSNZWKMAEPQUFN-ONMISFSYSA-N 355.479 -0.129 0 1 FBAF COc1cc(Cc2ncc[nH]2)ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14444061 ASPNXCICLVYQCJ-WFKFIOEPSA-N 366.370 -0.812 0 1 FBAF endogenous,in-man COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14444063 ASPNXCICLVYQCJ-FYNNLBNCSA-N 366.370 -0.812 0 1 FBAF endogenous,in-man CC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CCN(C)CC1)N2C 22923496 LSUZOIBUTNQIBN-JZXOWHBKSA-N 365.522 -0.178 0 1 FBAF biogenic Nc1nc2ncn(C[C@@H](O)CN3C(=O)c4ccccc4C3=O)c2c(=O)[nH]1 27199406 XGJHHSZMHPMHQR-MRVPVSSYSA-N 354.326 -0.641 0 1 FBAF Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c(=O)n(Cc3ccccc3)cnc12 49018802 RTNHDZWSDWYQQR-YMCQQKJTSA-N 372.381 -0.439 0 1 FBAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CO 587608847 MVLJTNPXVWSXKA-KWUUIFRISA-N 362.334 -0.203 0 1 FBAF O=C(O)C[C@@](O)(C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O 2356400438 ZHUVVSHTKJAVQB-WFASDCNBSA-N 354.267 -0.308 0 1 FBAF Nc1c(F)c(N2CC[C@H](N)C2)c(F)c2c1c(=O)n(N)c(=O)n2C1CC1 28884602 PFSZPRDGUQBIJS-LURJTMIESA-N 352.345 -0.390 0 1 FBAF CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](C(=O)N(C)C)[C@@H](O)[C@@H]1O 40420370 DCPUPQXTRBXGMH-ZNWBZCOPSA-N 356.770 -0.771 0 1 FBAF COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O 238738364 RAGZUCNPTLULOL-PYAUNONGSA-N 368.338 -0.343 0 1 FBAF C[C@H](CC[C@@H]1OC(=O)c2ccccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238783697 JXLOFNHWMAAUEM-BJASGNCXSA-N 368.382 -0.117 0 1 FBAF NCc1cc(OCc2cccc(C(=O)NCCn3cnnn3)c2)ncn1 1857572943 CXTAWRBWNDRSMC-UHFFFAOYSA-N 354.374 -0.069 0 1 FBAF COc1cc(CC[C@H](C)O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356644499 IXDGQDQAFQHZBG-GESLXLIWSA-N 358.387 -0.813 0 1 FBAF CCOP(=O)(OCC)[C@@H]1[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1O 5540041 WCMMDKKZQAAREO-GMNPVEAJSA-N 364.291 -0.578 0 1 FBAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC[C@H](N)C(=O)O)cc2c1 13776198 GSXMSJLWHWFBNR-JTQLQIEISA-N 361.358 -0.635 0 1 FBAF Cc1cc(=O)c2c(O)cc(O)c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2o1 14557940 UDTUCCXZNVRBEJ-BSVDJGSKSA-N 354.311 -0.972 0 1 FBAF endogenous,in-man O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O 1857748276 ZVPFOBWIGFRKAS-OXMRTWMISA-N 360.332 -0.111 0 1 FBAF OC[C@@H]1O[C@H](n2cnc3c(N[C@H](O)c4ccccc4)ncnc32)[C@H](O)[C@H]1O 2356457496 QZNPQCWKOFYKDW-LYLMJZQMSA-N 373.369 -0.459 0 1 FBAF CSc1ncnc2c1cnn2Cc1cnnn1COC[C@@H](O)CO 31904954 ZHWXKMNRPONUEF-JTQLQIEISA-N 351.392 -0.485 0 1 FBAF Nc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 36272599 SSDHYJXEHNGYSZ-AYIJCJCZSA-N 364.406 -0.235 0 1 FBAF O=C1C[C@](CO)([C@H](O)[C@@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587532195 JHDNRMFGKWVNNF-ONIAQPFYSA-N 352.383 -0.663 0 1 FBAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(S(C)(=O)=O)cc2)[C@H]1O 2356572646 IGMZSMYBYDOVHA-IJEWVQPXSA-N 372.443 -0.929 0 1 FBAF COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@@H]1OC(C)=O 27657708 OHPUDIASJPROSR-ADGXKJENSA-N 366.330 -0.412 0 1 FBAF O=c1ccc2cc3ccoc3c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2o1 86004355 CXQMYXUCGMYFCD-CPCNZPCVSA-N 364.306 -0.282 0 1 FBAF in-man CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(CO)[C@@H](C)O)[C@H]12 2356549722 IMZYUCHNYPUYBN-DRRHNWJESA-N 369.414 -0.474 0 1 FBAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCOCC3)[C@@H](O)[C@H]2O1 2356599563 DXDNDGHBHDCZME-CTTHAOKLSA-N 358.435 -0.807 0 1 FBAF O=C(O)C1=CC=CN([C@@H]2O[C@H](COC(=O)c3ccc[nH]3)[C@@H](O)[C@@H]2O)C1 2356875035 ZYLKJCGGRNIDHJ-YIYPIFLZSA-N 350.327 -0.542 0 1 FBAF O=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587529743 DBBBFLZTIAOPAO-JZAWBGDQSA-N 352.383 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CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@H]1C(=O)O)C(=O)NCCCc1c[nH]c(N)n1 13369920 DCFQVVMHERPAGJ-PDEGPIFNSA-N 367.406 -0.576 0 1 FBAF biogenic CCCCCOc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49031659 HSCDJYUJIKPWKV-PYUPQCDSSA-N 353.379 -0.411 0 1 FBAF CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCCN)C(=O)O 2356709075 NVAVYRWRQSKURM-FMSGJZPZSA-N 370.450 -0.506 0 1 FBAF CO[C@H](/C=C1\NC(N)=NC1=O)CNC(=O)c1cc(Br)c[nH]1 15122199 DHVHCVPLBFBHND-LVWLXAFTSA-N 356.180 -0.150 0 1 FBAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N3CCCS3)ncnc21 33816080 AFYLUSFCJRORRS-KNJXUWEQSA-N 353.404 -0.314 0 1 FBAF CC(C)C[C@H](NC(=O)[C@]1(NC(=O)[C@H](C)N)CC[C@H]2[C@H](C(=O)O)[C@@H]21)C(=O)O 101365698 APRSBVSWPQFVFO-WBYLLCCNSA-N 369.418 -0.455 0 1 FBAF CCC[C@@H](OC(C)=O)C(=O)[C@H]1O[C@@H]1[C@H](O)[C@H](/C=C\C(=O)O)OC(C)=O 238763731 UFOAMQJPUZZKJC-MHKMSQBDSA-N 358.343 -0.012 0 1 FBAF COc1ccc([C@@H]2CS[C@@H]3N[C@H](CS(N)(=O)=O)NC(=O)[C@H]32)cc1 618015749 GNERGJSKEHCXJU-SFTQSGBHSA-N 357.457 -0.198 0 1 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