 | | FWC | | Name: | N-Methylanthraniloyl-CoA | | Formula: | C29 H43 N8 O17 P3 S | | SMILES: | CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34 | | InChi: | InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1 | | Definition date: | 2020-06-25 | | Last modified: | 2021-06-18 | | Release date: | 2021-06-23 | | Identifier: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-(methylamino)benzenecarbothioate |
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 | | LB6 | | Name: | N-[(6-bromo-1H-indol-1-yl)acetyl]glycine | | Formula: | C12 H11 Br N2 O3 | | SMILES: | O=C(O)CNC(=O)Cn1ccc2ccc(Br)cc21 | | InChi: | InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18) | | Definition date: | 2021-04-05 | | Last modified: | 2021-06-18 | | Release date: | 2021-06-23 | | Identifier: | N-[(6-bromo-1H-indol-1-yl)acetyl]glycine |
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 | | J9R | | Name: | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide | | Formula: | C20 H20 F3 N5 O2 | | SMILES: | Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O | | InChi: | InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1 | | Definition date: | 2021-04-30 | | Last modified: | 2021-06-18 | | Release date: | 2021-06-23 | | Identifier: | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide |
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 | | J9U | | Name: | (8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide | | Formula: | C21 H21 F2 N5 O | | SMILES: | C[CH]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O)Cc4ccnn4C | | InChi: | InChI=1S/C21H21F2N5O/c1-12-20-16(6-8-28(12)11-14-5-7-25-27(14)2)17(10-19(26-20)21(24)29)15-4-3-13(22)9-18(15)23/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,24,29)/t12-/m1/s1 | | Definition date: | 2021-04-30 | | Last modified: | 2021-06-18 | | Release date: | 2021-06-23 | | Identifier: | (8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide |
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 | | NL3 | | Name: | 3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid | | Formula: | C21 H14 Cl N3 O2 S | | SMILES: | O=C(O)c1cc(n[NH]1)Cn1ccc2ccc(cc21)c1cc2cccc(Cl)c2s1 | | InChi: | InChI=1S/C21H14ClN3O2S/c22-16-3-1-2-14-9-19(28-20(14)16)13-5-4-12-6-7-25(18(12)8-13)11-15-10-17(21(26)27)24-23-15/h1-10H,11H2,(H,23,24)(H,26,27) | | Definition date: | 2021-04-05 | | Last modified: | 2021-06-18 | | Release date: | 2021-06-23 | | Identifier: | 3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid |
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 | | TVB | | Name: | 4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde | | Formula: | C17 H17 N O3 S | | SMILES: | C[CH]1CCc2ccccc2N1[S](=O)(=O)c3ccc(C=O)cc3 | | InChi: | InChI=1S/C17H17NO3S/c1-13-6-9-15-4-2-3-5-17(15)18(13)22(20,21)16-10-7-14(12-19)8-11-16/h2-5,7-8,10-13H,6,9H2,1H3/t13-/m1/s1 | | Definition date: | 2021-01-13 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde |
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 | | SNK | | Name: | (2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid | | Formula: | C8 H11 N3 O3 S | | SMILES: | CC(=O)Sc1nc[nH]c1C[CH](N)C(O)=O | | InChi: | InChI=1S/C8H11N3O3S/c1-4(12)15-7-6(10-3-11-7)2-5(9)8(13)14/h3,5H,2,9H2,1H3,(H,10,11)(H,13,14)/t5-/m1/s1 | | Definition date: | 2020-11-25 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | (2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid |
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 | | R1E | | Name: | trans-4,4-difluorocyclopentane-1,2-diol | | Formula: | C5 H8 F2 O2 | | SMILES: | O[CH]1CC(F)(F)C[CH]1O | | InChi: | InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m0/s1 | | Synonyms: | (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol | | Definition date: | 2020-08-25 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol |
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 | | TWE | | Name: | 1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile | | Formula: | C14 H14 N2 O2 | | SMILES: | O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N | | InChi: | InChI=1S/C14H14N2O2/c15-9-11-5-7-16(8-6-11)14(18)13-3-1-12(10-17)2-4-13/h1-4,10-11H,5-8H2 | | Definition date: | 2021-01-14 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile |
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 | | RGN | | Name: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol | | Formula: | C5 H8 F2 O2 | | SMILES: | O[CH]1CC(F)(F)C[CH]1O | | InChi: | InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m1/s1 | | Definition date: | 2020-09-29 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol |
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 | | WZG | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name) | | Formula: | C22 H38 N7 O16 P3 S | | SMILES: | n2cnc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O)(=O)O)O | | InChi: | InChI=1S/C22H38N7O16P3S/c1-22(2,17(32)20(33)25-5-4-13(30)24-6-7-49-3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17+,21-/m1/s1 | | Definition date: | 2020-11-19 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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 | | YSY | | Name: | 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile | | Formula: | C13 H10 F N3 | | SMILES: | N#Cc1ccc(C2CCc3cncn32)c(F)c1 | | InChi: | InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 | | Synonyms: | Osilodrostat | | Definition date: | 2021-03-31 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile |
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 | | UPK | | Name: | 2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol | | Formula: | C16 H12 N2 O2 | | SMILES: | Oc1cc(ccc1C=O)n2ccnc2c3ccccc3 | | InChi: | InChI=1S/C16H12N2O2/c19-11-13-6-7-14(10-15(13)20)18-9-8-17-16(18)12-4-2-1-3-5-12/h1-11,20H | | Definition date: | 2021-03-04 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 2-oxidanyl-4-(2-phenylimidazol-1-yl)benzaldehyde |
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 | | ZGS | | Name: | [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate | | Formula: | C26 H49 N O7 P | | SMILES: | C[N+](C)(C)CCOP(O)(=O)OCC(O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC | | InChi: | InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t25-/m1/s1 | | Synonyms: | LysoPC(18:3(9Z,12Z,15Z)) | | Definition date: | 2021-04-21 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | (4S,7R,18Z,21Z,24Z)-4,7-dihydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosa-18,21,24-trien-1-aminium |
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 | | TJ8 | | Name: | 2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde | | Formula: | C16 H11 Br N2 O | | SMILES: | Brc1cc(ccc1C=O)n2ccnc2c3ccccc3 | | InChi: | InChI=1S/C16H11BrN2O/c17-15-10-14(7-6-13(15)11-20)19-9-8-18-16(19)12-4-2-1-3-5-12/h1-11H | | Synonyms: | LvD1009 | | Definition date: | 2020-12-22 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde |
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 | | UPQ | | Name: | 4-(4-methylimidazol-1-yl)benzaldehyde | | Formula: | C11 H10 N2 O | | SMILES: | Cc1cn(cn1)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C11H10N2O/c1-9-6-13(8-12-9)11-4-2-10(7-14)3-5-11/h2-8H,1H3 | | Definition date: | 2021-03-04 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 4-(4-methylimidazol-1-yl)benzaldehyde |
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 | | TJB | | Name: | 2-chloranyl-4-(2-phenylimidazol-1-yl)benzaldehyde | | Formula: | C16 H11 Cl N2 O | | SMILES: | Clc1cc(ccc1C=O)n2ccnc2c3ccccc3 | | InChi: | InChI=1S/C16H11ClN2O/c17-15-10-14(7-6-13(15)11-20)19-9-8-18-16(19)12-4-2-1-3-5-12/h1-11H | | Synonyms: | LvD1017 | | Definition date: | 2020-12-22 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 2-chloranyl-4-(2-phenylimidazol-1-yl)benzaldehyde |
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 | | RVK | | Name: | Adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere | | Formula: | C16 H25 N5 O14 P2 | | SMILES: | CO[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O | | InChi: | InChI=1S/C16H25N5O14P2/c1-30-16-12(25)10(23)7(34-16)3-32-37(28,29)35-36(26,27)31-2-6-9(22)11(24)15(33-6)21-5-20-8-13(17)18-4-19-14(8)21/h4-7,9-12,15-16,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1 | | Synonyms: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Definition date: | 2020-10-23 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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 | | QOZ | | Name: | 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide | | Formula: | C25 H28 N4 O3 S | | SMILES: | N[S](=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1 | | InChi: | InChI=1S/C25H28N4O3S/c26-33(31,32)23-13-11-22(12-14-23)27-24(30)19-28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)(H2,26,31,32) | | Definition date: | 2020-07-13 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide |
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 | | TJK | | Name: | 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde | | Formula: | C16 H9 Br2 F N2 O | | SMILES: | Fc1ccc(Br)cc1c2nccn2c3ccc(C=O)c(Br)c3 | | InChi: | InChI=1S/C16H9Br2FN2O/c17-11-2-4-15(19)13(7-11)16-20-5-6-21(16)12-3-1-10(9-22)14(18)8-12/h1-9H | | Synonyms: | PC2068B | | Definition date: | 2020-12-22 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde |
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 | | V5Z | | Name: | DMHBO+ | | Formula: | C22 H25 N4 O5 | | SMILES: | COc1cc(cc(OC)c1O)C=C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C | | InChi: | InChI=1S/C22H24N4O5/c1-26(2,3)16-8-6-15(7-9-16)25-20(13-23-29)24-17(22(25)28)10-14-11-18(30-4)21(27)19(12-14)31-5/h6-13H,1-5H3,(H-,23,24,27,28,29)/p+1 | | Synonyms: | [4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium | | Definition date: | 2021-04-19 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | [4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(~{Z})-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium |
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 | | SQ0 | | Name: | 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione | | Formula: | C14 H24 N2 O5 | | SMILES: | O=C1C(NCCCCCCO)=C(NCCOCCO)C1=O | | InChi: | InChI=1S/C14H24N2O5/c17-7-4-2-1-3-5-15-11-12(14(20)13(11)19)16-6-9-21-10-8-18/h15-18H,1-10H2 | | Definition date: | 2021-04-12 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione |
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 | | UQW | | Name: | [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | | Formula: | C17 H20 N2 O3 | | SMILES: | CC[CH](OC(=O)C=C)C(=O)NCCc1c[nH]c2ccccc12 | | InChi: | InChI=1S/C17H20N2O3/c1-3-15(22-16(20)4-2)17(21)18-10-9-12-11-19-14-8-6-5-7-13(12)14/h4-8,11,15,19H,2-3,9-10H2,1H3,(H,18,21)/t15-/m1/s1 | | Synonyms: | [(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | | Definition date: | 2021-03-09 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | [(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate |
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 | | UQZ | | Name: | ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | | Formula: | C22 H24 N2 O5 | | SMILES: | CCCN([CH](C(=O)NCc1ccc2OCOc2c1)c3cccc(O)c3)C(=O)C=C | | InChi: | InChI=1S/C22H24N2O5/c1-3-10-24(20(26)4-2)21(16-6-5-7-17(25)12-16)22(27)23-13-15-8-9-18-19(11-15)29-14-28-18/h4-9,11-12,21,25H,2-3,10,13-14H2,1H3,(H,23,27)/t21-/m0/s1 | | Definition date: | 2021-03-09 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide |
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 | | TKH | | Name: | [4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol | | Formula: | C16 H9 Br F2 N2 O | | SMILES: | Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3 | | InChi: | InChI=1S/C16H9BrF2N2O/c17-14-8-12(3-1-10(14)9-22)21-6-5-20-16(21)13-4-2-11(18)7-15(13)19/h1-9H | | Definition date: | 2021-01-05 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | 4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-benzaldehyde |
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