 | | A1CEM | | Name: | 5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide | | Formula: | C18 H18 F3 N3 O3 | | SMILES: | NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(cc1)CN1CCOCC1 | | InChi: | InChI=1S/C18H18F3N3O3/c19-18(20,21)15-13(9-14(16(22)25)17(26)23-15)12-3-1-11(2-4-12)10-24-5-7-27-8-6-24/h1-4,9H,5-8,10H2,(H2,22,25)(H,23,26) | | Definition date: | 2025-05-29 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | 5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide |
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 | | A1CF8 | | Name: | Tavaborole | | Formula: | C7 H6 B F O2 | | SMILES: | OB1OCc2cc(F)ccc12 | | InChi: | InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2 | | Synonyms: | 5-fluoro-2,1-benzoxaborol-1(3H)-ol | | Definition date: | 2025-06-10 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | 5-fluoro-2,1-benzoxaborol-1(3H)-ol |
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 | | A1H8R | | Name: | [(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methanamine | | Formula: | C8 H10 B N O2 | | SMILES: | NC[CH]1O[B-](O)c2ccccc12 | | InChi: | InChI=1S/C8H11BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H,5,10H2/q-1/t8-,9-/m1/s1 | | Definition date: | 2024-04-18 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | [(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methanamine |
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 | | M70 | | Name: | (2S)-2-azanyl-3-(1-carbamimidoylpiperidin-4-yl)propanoic acid | | Formula: | C9 H18 N4 O2 | | SMILES: | N[CH](CC1CCN(CC1)C(N)=N)C(O)=O | | InChi: | InChI=1S/C9H18N4O2/c10-7(8(14)15)5-6-1-3-13(4-2-6)9(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,14,15)/t7-/m0/s1 | | Definition date: | 2017-01-24 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | (2~{S})-2-azanyl-3-(1-carbamimidoylpiperidin-4-yl)propanoic acid |
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 | | A1I1B | | Name: | (2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid | | Formula: | C31 H41 N7 O6 | | SMILES: | CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](Cc3ccccc3)C=O | | InChi: | InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1 | | Definition date: | 2025-02-06 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | (2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid |
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 | | A1I1R | | Name: | (4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile | | Formula: | C21 H24 N8 O S | | SMILES: | C[CH]1CNCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45 | | InChi: | InChI=1S/C21H24N8OS/c1-12-11-24-8-9-29(12)20-25-7-5-14(26-20)18-27-19(30-28-18)21(2)6-3-4-15-16(21)13(10-22)17(23)31-15/h5,7,12,24H,3-4,6,8-9,11,23H2,1-2H3/t12-,21-/m0/s1 | | Definition date: | 2025-02-11 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | (4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
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 | | A1I1Z | | Name: | (4~{S})-2-azanyl-4-methyl-4-[3-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile | | Formula: | C22 H25 N7 O2 S | | SMILES: | CN1CCC[CH]1COc2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45 | | InChi: | InChI=1S/C22H25N7O2S/c1-22(8-3-6-16-17(22)14(11-23)18(24)32-16)20-27-19(28-31-20)15-7-9-25-21(26-15)30-12-13-5-4-10-29(13)2/h7,9,13H,3-6,8,10,12,24H2,1-2H3/t13-,22-/m0/s1 | | Definition date: | 2025-02-14 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | (4~{S})-2-azanyl-4-methyl-4-[3-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
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 | | A1IJP | | Name: | 8-azanyl-5-(2-phenylethyl)quinoline-2-carbaldehyde | | Formula: | C18 H16 N2 O2 | | SMILES: | Nc1ccc(CCc2ccccc2)c3ccc(nc13)C(O)=O | | InChi: | InChI=1S/C18H16N2O2/c19-15-10-8-13(7-6-12-4-2-1-3-5-12)14-9-11-16(18(21)22)20-17(14)15/h1-5,8-11H,6-7,19H2,(H,21,22) | | Definition date: | 2024-08-01 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | 8-azanyl-5-(2-phenylethyl)quinoline-2-carboxylic acid |
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 | | A1IJQ | | Name: | 8-azanylquinoline-2-carboxylic acid | | Formula: | C10 H8 N2 O2 | | SMILES: | Nc1cccc2ccc(nc12)C(O)=O | | InChi: | InChI=1S/C10H8N2O2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,11H2,(H,13,14) | | Definition date: | 2024-08-01 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | 8-azanylquinoline-2-carboxylic acid |
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 | | A1L6Z | | Name: | (4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol | | Formula: | C25 H40 O6 | | SMILES: | C[CH]1CO[C]2(O)[CH](C)[CH]3CC[CH](C)[CH]3[C](O)([CH](O)[CH](C)CCc4occc4C)[C]2(O)C1 | | InChi: | InChI=1S/C25H40O6/c1-14-12-23(27)24(28,22(26)17(4)7-9-20-15(2)10-11-30-20)21-16(3)6-8-19(21)18(5)25(23,29)31-13-14/h10-11,14,16-19,21-22,26-29H,6-9,12-13H2,1-5H3/t14-,16+,17-,18+,19+,21-,22+,23+,24+,25+/m1/s1 | | Definition date: | 2024-12-19 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | (4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol |
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 | | A1MA8 | | Name: | CBL0137 | | Formula: | C21 H24 N2 O2 | | SMILES: | CC(C)NCCn1c2ccc(cc2c3cc(ccc13)C(C)=O)C(C)=O | | InChi: | InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 | | Synonyms: | 1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone | | Definition date: | 2025-07-25 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | 1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone |
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 | | A1MA9 | | Name: | 8-CF3-2'F-riboguanosine monophosphate | | Formula: | C11 H12 F4 N5 O7 P | | SMILES: | NC1=Nc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F)c(nc2C(=O)N1)C(F)(F)F | | InChi: | InChI=1S/C11H12F4N5O7P/c12-3-5(21)2(1-26-28(23,24)25)27-8(3)20-6-4(7(22)19-10(16)18-6)17-9(20)11(13,14)15/h2-3,5,8,21H,1H2,(H2,23,24,25)(H3,16,18,19,22)/t2-,3-,5-,8-/m1/s1 | | Synonyms: | [(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | | Definition date: | 2025-07-25 | | Last modified: | 2025-08-01 | | Release date: | 2025-08-06 | | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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 | | 6WJ | | Name: | 1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione | | Formula: | C21 H24 N4 O4 S2 | | SMILES: | Cc1sc(CN2C(=O)N(CC3CC3)c4ccc(cc4C2=O)[S](=O)(=O)NC5(C)CC5)cn1 | | InChi: | InChI=1S/C21H24N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23H,3-4,7-8,11-12H2,1-2H3 | | Definition date: | 2016-07-11 | | Last modified: | 2025-07-31 | | Release date: | 2016-10-12 | | Identifier: | 1-(cyclopropylmethyl)-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide |
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 | | HEC | | Name: | HEME C | | Formula: | C34 H34 Fe N4 O4 | | SMILES: | O=C(O)CCC1=C(C2=CC6=C(C(=C/C)C5=CC4=C(C(C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C | | InChi: | InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 1999-07-08 | | Last modified: | 2025-07-31 | | Identifier: | {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron |
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 | | CAA | | Name: | ACETOACETYL-COENZYME A | | Formula: | C25 H40 N7 O18 P3 S | | SMILES: | O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2025-07-29 | | Identifier: | S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 3-oxobutanethioate (non-preferred name) |
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 | | M69 | | Name: | 5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione | | Formula: | C13 H11 Cl O3 | | SMILES: | Clc1ccc(cc1)C1CC(=O)/C(=CO)C(=O)C1 | | InChi: | InChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-/t9-/m0/s1 | | Definition date: | 2023-05-05 | | Last modified: | 2025-07-29 | | Release date: | 2023-06-14 | | Identifier: | (2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione |
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 | | K0U | | Name: | (2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid | | Formula: | C11 H11 Cl3 O2 S | | SMILES: | Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl | | InChi: | InChI=1S/C11H11Cl3O2S/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)/t10-/m0/s1 | | Definition date: | 2023-05-05 | | Last modified: | 2025-07-29 | | Release date: | 2023-06-14 | | Identifier: | (2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid |
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 | | S4I | | Name: | 1-[(4-chlorophenyl)methyl]-3,4-dihydroxy-1,5-dihydro-2H-pyrrol-2-one | | Formula: | C11 H10 Cl N O3 | | SMILES: | Clc1ccc(CN2CC(O)=C(O)C2=O)cc1 | | InChi: | InChI=1S/C11H10ClNO3/c12-8-3-1-7(2-4-8)5-13-6-9(14)10(15)11(13)16/h1-4,14-15H,5-6H2 | | Definition date: | 2023-05-09 | | Last modified: | 2025-07-25 | | Release date: | 2023-06-14 | | Identifier: | 1-[(4-chlorophenyl)methyl]-3,4-dihydroxy-1,5-dihydro-2H-pyrrol-2-one |
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 | | W7U | | Name: | 3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol | | Formula: | C11 H11 Cl N2 O S | | SMILES: | Cn1nc(CSc2ccc(Cl)cc2)cc1O | | InChi: | InChI=1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,15H,7H2,1H3 | | Definition date: | 2023-05-09 | | Last modified: | 2025-07-25 | | Release date: | 2023-06-14 | | Identifier: | 3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol |
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 | | W8H | | Name: | (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid | | Formula: | C19 H21 Cl O2 S2 | | SMILES: | Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O)O)cc1 | | InChi: | InChI=1S/C19H21ClO2S2/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)/t18-/m0/s1 | | Definition date: | 2023-05-09 | | Last modified: | 2025-07-25 | | Release date: | 2023-06-14 | | Identifier: | (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid |
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 | | W9W | | Name: | 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid | | Formula: | C17 H15 N O3 S | | SMILES: | O=C(O)C=1CCCC=1C(=O)Nc1sccc1c1ccccc1 | | InChi: | InChI=1S/C17H15NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21) | | Definition date: | 2023-05-09 | | Last modified: | 2025-07-25 | | Release date: | 2023-06-14 | | Identifier: | 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid |
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 | | VI0 | | Name: | 10-phenyl-5H-pyrimido[4,5-c][2]benzazepin-2-amine | | Formula: | C18 H14 N4 | | SMILES: | Nc1nc2N=C(c3ccccc3Cc2cn1)c1ccccc1 | | InChi: | InChI=1S/C18H14N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,19,20,22) | | Definition date: | 2023-05-09 | | Last modified: | 2025-07-25 | | Release date: | 2023-06-14 | | Identifier: | 10-phenyl-5H-pyrimido[4,5-c][2]benzazepin-2-amine |
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 | | WFO | | Name: | (2S)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid | | Formula: | C17 H16 N2 O3 S | | SMILES: | O=C(O)C(CC)N1C=Nc2sc(C)c(c2C1=O)c1ccccc1 | | InChi: | InChI=1S/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)/t12-/m0/s1 | | Definition date: | 2023-05-12 | | Last modified: | 2025-07-25 | | Release date: | 2023-06-14 | | Identifier: | (2S)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid |
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 | | R80 | | Name: | 6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazine-1,1,3(2H,6H)-trione | | Formula: | C11 H10 Cl2 N2 O3 S | | SMILES: | O=C1C=C(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1 | | InChi: | InChI=1S/C11H10Cl2N2O3S/c1-7-4-11(16)14-19(17,18)15(7)6-8-2-3-9(12)10(13)5-8/h2-5H,6H2,1H3,(H,14,16) | | Definition date: | 2023-05-08 | | Last modified: | 2025-07-25 | | Release date: | 2023-06-14 | | Identifier: | 6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazine-1,1,3(2H,6H)-trione |
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 | | UUX | | Name: | (5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine | | Formula: | C24 H25 N5 | | SMILES: | CC(C)(C)c1nc(Cc2ccccc2)c(C)c(c1c1nnn[NH]1)c1ccccc1 | | InChi: | InChI=1S/C24H25N5/c1-16-19(15-17-11-7-5-8-12-17)25-22(24(2,3)4)21(23-26-28-29-27-23)20(16)18-13-9-6-10-14-18/h5-14H,15H2,1-4H3,(H,26,27,28,29) | | Definition date: | 2023-05-09 | | Last modified: | 2025-07-25 | | Release date: | 2023-06-14 | | Identifier: | (5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine |
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