 | | A1AFR | | Name: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one | | Formula: | C22 H24 N6 O3 | | SMILES: | CCC(=O)N1CCC(C1)n1nc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21 | | InChi: | InChI=1S/C22H24N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h9-11,13,15H,4,7-8,12H2,1-3H3,(H2,23,24,25)/t15-/m0/s1 | | Definition date: | 2024-02-23 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one |
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 | | A1A6E | | Name: | 3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one | | Formula: | C19 H20 F3 N5 O | | SMILES: | FC(F)(F)c1ccc(cn1)C(N)c1c2C(=CN(CC)C(=O)c2nn1C)C1CC1 | | InChi: | InChI=1S/C19H20F3N5O/c1-3-27-9-12(10-4-5-10)14-16(18(27)28)25-26(2)17(14)15(23)11-6-7-13(24-8-11)19(20,21)22/h6-10,15H,3-5,23H2,1-2H3/t15-/m1/s1 | | Definition date: | 2024-09-12 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one |
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 | | LH6 | | Name: | (2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid | | Formula: | C17 H20 N2 O2 | | SMILES: | CN[CH](Cc1c[nH]c2cccc(C=CC(C)=C)c12)C(O)=O | | InChi: | InChI=1S/C17H20N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-8,10,15,18-19H,1,9H2,2-3H3,(H,20,21)/b8-7+/t15-/m0/s1 | | Definition date: | 2022-11-20 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | (2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid |
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 | | A1L2B | | Name: | [(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2R,3R)-3-oxidanyl-2-tetradecyl-octadecanoate | | Formula: | C38 H74 O8 | | SMILES: | CCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31-,32-,33-,34-,35+,36-,38+/m1/s1 | | Definition date: | 2024-06-06 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2~{R},3~{R})-3-oxidanyl-2-tetradecyl-octadecanoate |
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 | | A1L3E | | Name: | 4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-~{N}-(2-methoxyphenyl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide | | Formula: | C26 H27 Br N2 O5 | | SMILES: | CCOc1cc(cc(Br)c1O)[CH]2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4OC | | InChi: | InChI=1S/C26H27BrN2O5/c1-4-34-21-13-15(12-16(27)25(21)31)23-22(14(2)28-18-9-7-10-19(30)24(18)23)26(32)29-17-8-5-6-11-20(17)33-3/h5-6,8,11-13,23,28,31H,4,7,9-10H2,1-3H3,(H,29,32) | | Definition date: | 2024-08-02 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-~{N}-(2-methoxyphenyl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide |
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 | | A1LWA | | Name: | (3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one | | Formula: | C21 H21 Cl2 N O4 | | SMILES: | CCN1[CH](C)[CH]([CH](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl | | InChi: | InChI=1S/C21H21Cl2NO4/c1-3-24-12(2)16(19(26)21(24)27)18(25)14-9-10-15(22)20(17(14)23)28-11-13-7-5-4-6-8-13/h4-10,12,16,19,26H,3,11H2,1-2H3/t12-,16-,19-/m1/s1 | | Definition date: | 2024-01-12 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | (3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one |
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 | | A1LWZ | | Name: | ~{N}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide | | Formula: | C22 H25 F4 N3 O | | SMILES: | Nc1c(F)c(NCc2ccc(cc2)C(F)(F)F)ccc1NC(=O)CCC3CCCC3 | | InChi: | InChI=1S/C22H25F4N3O/c23-20-17(28-13-15-5-8-16(9-6-15)22(24,25)26)10-11-18(21(20)27)29-19(30)12-7-14-3-1-2-4-14/h5-6,8-11,14,28H,1-4,7,12-13,27H2,(H,29,30) | | Definition date: | 2024-01-24 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | ~{N}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide |
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 | | A1H1B | | Name: | D-glycero-beta-D-galacto-heptopyranose | | Formula: | C7 H14 O7 | | SMILES: | OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1 | | Synonyms: | D-glycero-beta-D-galacto-heptose | | Definition date: | 2023-12-21 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | (2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol |
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 | | A1H1F | | Name: | 6-deoxy-6-sulfo-beta-D-galacto-heptopyranose | | Formula: | C6 H12 O8 S | | SMILES: | O[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 | | Synonyms: | 6-deoxy-6-sulfo-beta-D-galacto-heptose | | Definition date: | 2023-12-21 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | [(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid |
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 | | ACE | | Name: | ACETYL GROUP | | Formula: | C2 H4 O | | SMILES: | O=CC | | InChi: | InChI=1S/C2H4O/c1-2-3/h2H,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2024-12-23 | | Identifier: | acetaldehyde |
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 | | XIE | | Name: | pyridine-3-carbaldehyde | | Formula: | C6 H5 N O | | SMILES: | O=Cc1cccnc1 | | InChi: | InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H | | Synonyms: | NICOTINALDEHYDE | | Definition date: | 2022-11-22 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | pyridine-3-carbaldehyde |
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 | | XIK | | Name: | 3,4-dimethoxybenzaldehyde | | Formula: | C9 H10 O3 | | SMILES: | COc1cc(ccc1OC)C=O | | InChi: | InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 | | Definition date: | 2022-11-22 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | 3,4-dimethoxybenzaldehyde |
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 | | WB0 | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide | | Formula: | C30 H30 Cl2 F N5 O3 | | SMILES: | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NC | | InChi: | InChI=1S/C30H30Cl2FN5O3/c1-36-28(39)16-24(12-18-6-10-23(33)11-7-18)37-30(41)27(14-20-8-9-22(31)15-25(20)32)38-29(40)26(35)13-19-4-2-3-5-21(19)17-34/h2-11,15,24,26-27H,12-14,16,35H2,1H3,(H,36,39)(H,37,41)(H,38,40)/t24-,26+,27+/m0/s1 | | Definition date: | 2023-09-29 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide |
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 | | WB5 | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide | | Formula: | C30 H31 Cl2 N5 O3 | | SMILES: | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccccc1)CC(=O)NC | | InChi: | InChI=1S/C30H31Cl2N5O3/c1-35-28(38)17-24(13-19-7-3-2-4-8-19)36-30(40)27(15-21-11-12-23(31)16-25(21)32)37-29(39)26(34)14-20-9-5-6-10-22(20)18-33/h2-12,16,24,26-27H,13-15,17,34H2,1H3,(H,35,38)(H,36,40)(H,37,39)/t24-,26+,27+/m0/s1 | | Definition date: | 2023-09-29 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide |
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 | | WC0 | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide | | Formula: | C33 H37 Cl2 F N6 O3 | | SMILES: | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCN(C)C | | InChi: | InChI=1S/C33H37Cl2FN6O3/c1-42(2)14-13-39-31(43)19-27(15-21-7-11-26(36)12-8-21)40-33(45)30(17-23-9-10-25(34)18-28(23)35)41-32(44)29(38)16-22-5-3-4-6-24(22)20-37/h3-12,18,27,29-30H,13-17,19,38H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)/t27-,29+,30+/m0/s1 | | Definition date: | 2023-09-29 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
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 | | XKC | | Name: | (2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid | | Formula: | C13 H17 N O6 | | SMILES: | COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O | | InChi: | InChI=1S/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1 | | Definition date: | 2023-11-03 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | (2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid |
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 | | XKH | | Name: | (2R,3S)-2,3-dimethylbutanedioic acid | | Formula: | C6 H10 O4 | | SMILES: | OC(=O)C(C)C(C)C(=O)O | | InChi: | InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/t3-,4+ | | Definition date: | 2023-11-03 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | (2R,3S)-2,3-dimethylbutanedioic acid |
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 | | TIK | | Name: | dimethyl benzene-1,2-dicarboxylate | | Formula: | C10 H10 O4 | | SMILES: | COC(=O)c1ccccc1C(=O)OC | | InChi: | InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 | | Synonyms: | Dimethyl phthalate | | Definition date: | 2023-04-22 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | dimethyl benzene-1,2-dicarboxylate |
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 | | WDK | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide | | Formula: | C34 H39 Cl2 F N6 O3 | | SMILES: | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCN(C)C | | InChi: | InChI=1S/C34H39Cl2FN6O3/c1-43(2)15-5-14-40-32(44)20-28(16-22-8-12-27(37)13-9-22)41-34(46)31(18-24-10-11-26(35)19-29(24)36)42-33(45)30(39)17-23-6-3-4-7-25(23)21-38/h3-4,6-13,19,28,30-31H,5,14-18,20,39H2,1-2H3,(H,40,44)(H,41,46)(H,42,45)/t28-,30+,31+/m0/s1 | | Definition date: | 2023-10-02 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
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 | | TKU | | Name: | ~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate | | Formula: | C24 H38 O4 | | SMILES: | CCCC[CH](CC)COC(=O)c1ccccc1C(=O)OC[CH](CC)CCCC | | InChi: | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+ | | Synonyms: | Bis(2-ethylhexyl) phthalate | | Definition date: | 2023-04-26 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | ~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate |
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 | | I7L | | Name: | 2-naphthalen-2-ylethanoic acid | | Formula: | C12 H10 O2 | | SMILES: | O=C(O)Cc1ccc2ccccc2c1 | | InChi: | InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14) | | Definition date: | 2022-02-17 | | Last modified: | 2024-12-20 | | Release date: | 2022-06-29 | | Identifier: | (naphthalen-2-yl)acetic acid |
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 | | EJJ | | Name: | N-CARBAMOYL-GLYCINE | | Formula: | C3 H6 N2 O3 | | SMILES: | NC(=O)NCC(O)=O | | InChi: | InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8) | | Synonyms: | 2-(aminocarbonylamino)ethanoic acid | | Definition date: | 2024-01-22 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | 2-(aminocarbonylamino)ethanoic acid |
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 | | A1BEP | | Name: | (3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione | | Formula: | C18 H23 N5 O2 | | SMILES: | O=C1NC(=O)CCC1c1nn(C)c2cc(ccc21)NC1CCNCC1 | | InChi: | InChI=1S/C18H23N5O2/c1-23-15-10-12(20-11-6-8-19-9-7-11)2-3-13(15)17(22-23)14-4-5-16(24)21-18(14)25/h2-3,10-11,14,19-20H,4-9H2,1H3,(H,21,24,25)/t14-/m1/s1 | | Definition date: | 2024-10-31 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | (3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione |
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 | | A1D6P | | Name: | 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one | | Formula: | C19 H17 Cl N6 O2 | | SMILES: | CN1N=NN(C1=O)c2cccc(C)c2COc3ccn(n3)c4ccc(Cl)cc4 | | InChi: | InChI=1S/C19H17ClN6O2/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3 | | Synonyms: | Metyltetraprole | | Definition date: | 2024-03-08 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one |
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 | | A1LUV | | Name: | (5S)-5-HYDROXY-LYSINE | | Formula: | C6 H15 N2 O3 | | SMILES: | N[CH](CC[CH](O)C[NH3+])C(O)=O | | InChi: | InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 | | Synonyms: | [5-azanyl-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]azanium | | Definition date: | 2024-01-22 | | Last modified: | 2024-12-20 | | Release date: | 2024-12-25 | | Identifier: | [5-azanyl-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]azanium |
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