 | | A1L1A | | Name: | phytanoyl-CoA | | Formula: | C41 H74 N7 O17 P3 S | | SMILES: | CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29-,30-,34+,35+,36+,40-/m1/s1 | | Synonyms: | S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate | | Definition date: | 2024-04-25 | | Last modified: | 2024-09-13 | | Release date: | 2024-09-18 | | Identifier: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{S},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] (3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecanethioate |
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 | | A1IG6 | | Name: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide | | Formula: | C25 H30 F N9 O | | SMILES: | CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1N5CCC[CH](C5)NC | | InChi: | InChI=1S/C25H30FN9O/c1-3-24(36)32-20-10-19(18(26)9-21(20)34-8-4-5-17(14-34)28-2)31-22-11-23(30-16-6-7-16)35-25(33-22)15(12-27)13-29-35/h9-11,13,16-17,28,30H,3-8,14H2,1-2H3,(H,31,33)(H,32,36)/t17-/m0/s1 | | Synonyms: | 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid | | Definition date: | 2024-07-03 | | Last modified: | 2024-09-06 | | Release date: | 2024-09-11 | | Identifier: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide |
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 | | A1ADE | | Name: | methyl 2-chloro-5-(methyl{(8R)-3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl}amino)benzoate | | Formula: | C25 H21 Cl N4 O4 | | SMILES: | O=C(OC)c1cc(ccc1Cl)N(C)C(=O)c1ccn2ncc(c2c1)c1ccc(cc1)C(=O)NC | | InChi: | InChI=1S/C25H21ClN4O4/c1-27-23(31)16-6-4-15(5-7-16)20-14-28-30-11-10-17(12-22(20)30)24(32)29(2)18-8-9-21(26)19(13-18)25(33)34-3/h4-14H,1-3H3,(H,27,31) | | Definition date: | 2024-01-20 | | Last modified: | 2024-08-30 | | Release date: | 2024-09-04 | | Identifier: | methyl 2-chloro-5-(methyl{(8R)-3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl}amino)benzoate |
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 | | A1L2M | | Name: | 4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide | | Formula: | C25 H28 N8 O | | SMILES: | C[CH](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5 | | InChi: | InChI=1S/C25H28N8O/c1-16(19-9-6-17-4-2-3-5-20(17)14-19)27-22-15-21(31-10-12-32(13-11-31)24(26)34)28-25-29-23(18-7-8-18)30-33(22)25/h2-6,9,14-16,18,27H,7-8,10-13H2,1H3,(H2,26,34)/t16-/m1/s1 | | Definition date: | 2024-06-27 | | Last modified: | 2024-08-30 | | Release date: | 2024-09-04 | | Identifier: | 4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide |
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 | | A7F | | Name: | Arcyriaflavin A | | Formula: | C20 H11 N3 O2 | | SMILES: | O=C1NC(=O)c2c3c4ccccc4[NH]c3c3[NH]c4ccccc4c3c21 | | InChi: | InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25) | | Synonyms: | 12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione | | Definition date: | 2023-09-08 | | Last modified: | 2024-08-30 | | Release date: | 2024-09-04 | | Identifier: | 12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione |
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 | | V6X | | Name: | 4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine | | Formula: | C21 H16 N4 O2 | | SMILES: | Cc1cc(Oc2nccc3occc23)ccc1c4n5ccnc5cnc4C | | InChi: | InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3 | | Synonyms: | PF-6142 | | Definition date: | 2023-07-07 | | Last modified: | 2024-08-30 | | Release date: | 2024-09-04 | | Identifier: | 4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine |
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 | | XJF | | Name: | [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate | | Formula: | C17 H24 N2 O2 | | SMILES: | O=C(Nc1ccccc1)OC[C]23CCCC[CH]2NCCC3 | | InChi: | InChI=1S/C17H24N2O2/c20-16(19-14-7-2-1-3-8-14)21-13-17-10-5-4-9-15(17)18-12-6-11-17/h1-3,7-8,15,18H,4-6,9-13H2,(H,19,20)/t15-,17+/m1/s1 | | Definition date: | 2023-11-02 | | Last modified: | 2024-08-30 | | Release date: | 2024-09-04 | | Identifier: | [(4~{a}~{R},8~{a}~{R})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-quinolin-4~{a}-yl]methyl ~{N}-phenylcarbamate |
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 | | SJF | | Name: | (1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide | | Formula: | C23 H29 Cl2 N3 O5 | | SMILES: | O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(Cl)c(Cl)c1 | | InChi: | InChI=1S/C23H29Cl2N3O5/c24-18-5-4-16(9-19(18)25)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-15(11-29)8-13-6-7-26-22(13)31/h4-5,9,13-15,17,21,29H,1-3,6-8,10-12H2,(H,26,31)(H,27,32)/t13-,14-,15-,17-,21-/m0/s1 | | Definition date: | 2023-08-28 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide |
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 | | SKC | | Name: | (2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | | Formula: | C24 H20 Cl F2 N5 O | | SMILES: | Clc1ccc(cc1)c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F | | InChi: | InChI=1S/C24H20ClF2N5O/c1-31-22(33)19-12-32(21-17(3-2-10-29-21)14-4-6-15(25)7-5-14)13-24(19,30-23(31)28)18-11-16(26)8-9-20(18)27/h2-11,19H,12-13H2,1H3,(H2,28,30)/t19-,24+/m0/s1 | | Definition date: | 2023-08-28 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one |
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 | | SO0 | | Name: | (1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide | | Formula: | C23 H29 Cl2 N3 O5 | | SMILES: | O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(Cl)cc1Cl | | InChi: | InChI=1S/C23H29Cl2N3O5/c24-15-4-5-19(18(25)9-15)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-16(11-29)8-13-6-7-26-22(13)31/h4-5,9,13-14,16-17,21,29H,1-3,6-8,10-12H2,(H,26,31)(H,27,32)/t13-,14-,16-,17-,21-/m0/s1 | | Definition date: | 2023-08-28 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide |
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 | | T0F | | Name: | (2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | | Formula: | C24 H20 Cl F2 N5 O | | SMILES: | Clc1ccccc1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F | | InChi: | InChI=1S/C24H20ClF2N5O/c1-31-22(33)18-12-32(21-16(6-4-10-29-21)15-5-2-3-7-19(15)25)13-24(18,30-23(31)28)17-11-14(26)8-9-20(17)27/h2-11,18H,12-13H2,1H3,(H2,28,30)/t18-,24+/m0/s1 | | Definition date: | 2023-08-28 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one |
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 | | A1ATS | | Name: | N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide | | Formula: | C30 H23 F3 N10 O2 | | SMILES: | Cn1ccc(n1)C1CC(C1)N(c1nccn2nccc21)c1cc(F)c(cc1F)NC(=O)C1=CC=NN(c2ncc(F)cc2)C1=O | | InChi: | InChI=1S/C30H23F3N10O2/c1-40-10-6-23(39-40)17-12-19(13-17)42(28-25-5-8-36-41(25)11-9-34-28)26-15-21(32)24(14-22(26)33)38-29(44)20-4-7-37-43(30(20)45)27-3-2-18(31)16-35-27/h2-11,14-17,19H,12-13H2,1H3,(H,38,44)/t17-,19? | | Definition date: | 2024-05-30 | | Last modified: | 2024-08-16 | | Release date: | 2024-08-21 | | Identifier: | N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide |
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 | | A1AE9 | | Name: | (S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one | | Formula: | C31 H30 N4 O2 | | SMILES: | CC(=O)N1Cc2c(cnn2CC1Cc1ccccc1)c1ccc(cc1)C(=O)N1CCCc2ccccc21 | | InChi: | InChI=1S/C31H30N4O2/c1-22(36)34-21-30-28(19-32-35(30)20-27(34)18-23-8-3-2-4-9-23)24-13-15-26(16-14-24)31(37)33-17-7-11-25-10-5-6-12-29(25)33/h2-6,8-10,12-16,19,27H,7,11,17-18,20-21H2,1H3/t27-/m0/s1 | | Synonyms: | 1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one | | Definition date: | 2024-02-22 | | Last modified: | 2024-08-16 | | Release date: | 2024-08-21 | | Identifier: | 1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one |
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 | | A1AIX | | Name: | 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium | | Formula: | C31 H30 N3 O9 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(OC)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12 | | InChi: | InChI=1S/C31H29N3O9/c1-40-25-8-7-20-22(13-28(36)32-24(15-35)30(37)17-3-5-19(6-4-17)34(38)39)29-21-12-27-26(42-16-43-27)11-18(21)9-10-33(29)14-23(20)31(25)41-2/h3-8,11-12,14,24,30,35,37H,9-10,13,15-16H2,1-2H3/p+1/t24-,30-/m1/s1 | | Definition date: | 2024-03-26 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium |
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 | | A1ALT | | Name: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid | | Formula: | C41 H43 Cl2 N5 O6 | | SMILES: | Cc1nn(C)c(C)c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(OC)c(OC)c4cc(C(=O)O)n(C)c43)C(=O)c1c2CCCOc1cc(C)c(Cl)c(C)c1 | | InChi: | InChI=1S/C41H43Cl2N5O6/c1-20-15-25(16-21(2)35(20)43)54-14-10-11-26-27-12-13-29(42)34(33-23(4)44-46(7)24(33)5)37(27)48-22(3)19-47(40(49)38(26)48)30-18-32(52-8)39(53-9)28-17-31(41(50)51)45(6)36(28)30/h12-13,15-18,22H,10-11,14,19H2,1-9H3,(H,50,51)/t22-/m1/s1 | | Definition date: | 2024-04-10 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid |
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 | | 5I7 | | Name: | (phenylmethyl) ~{N}-[(2~{S})-6-[[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-6-oxidanyl-2-tridecyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]-1-oxidanylidene-1-[2-(triethyl-$l^{4}-azanyl)ethylamino]hexan-2-yl]carbamate | | Formula: | C51 H86 N9 O16 P2 S | | SMILES: | CC[N+](CC)(CC)CCNC(=O)C(NC(=O)OCc1ccccc1)CCCCNC1(OC2C(O)C(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)OC2S1)CCCCCCCCCCCCC | | InChi: | InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-22-27-51(57-28-23-21-26-37(47(64)53-29-30-60(6-2,7-3)8-4)58-50(65)70-31-36-24-19-18-20-25-36)75-44-42(62)39(74-49(44)79-51)33-72-78(68,69)76-77(66,67)71-32-38-41(61)43(63)48(73-38)59-35-56-40-45(52)54-34-55-46(40)59/h18-20,24-25,34-35,37-39,41-44,48-49,57,61-63H,5-17,21-23,26-33H2,1-4H3,(H5-,52,53,54,55,58,64,65,66,67,68,69)/p+1/t37-,38+,39+,41+,42+,43+,44+,48+,49+,51+/m0/s1 | | Definition date: | 2021-07-20 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 2-{[(2S)-6-{[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-6-hydroxy-2-tridecyltetrahydro-2H-furo[2,3-d][1,3]oxathiol-2-yl]amino}-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name) |
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 | | XF6 | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Formula: | C40 H46 N12 O17 P2 S | | SMILES: | Cc1nnc(NC(=O)c2ccc(CCC(=O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C43)cc2)s1 | | InChi: | InChI=1S/C40H46N12O17P2S/c1-17-10-22-23(11-18(17)2)52(27(55)9-6-20-4-7-21(8-5-20)36(59)47-40-49-48-19(3)72-40)29-35(45-39(61)46-37(29)60)50(22)12-24(53)30(56)25(54)13-66-70(62,63)69-71(64,65)67-14-26-31(57)32(58)38(68-26)51-16-44-28-33(41)42-15-43-34(28)51/h4-5,7-8,10-11,15-16,24-26,29-32,38,53-54,56-58H,6,9,12-14H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,46,60,61)(H,47,49,59)/t24-,25+,26+,29?,30-,31+,32+,38+/m0/s1 | | Definition date: | 2023-10-31 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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 | | A1H8C | | Name: | 5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C22 H25 N11 | | SMILES: | CCN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1n5cnnc5 | | InChi: | InChI=1S/C22H25N11/c1-2-31(8-7-23)18-6-5-17(9-19(18)32-13-25-26-14-32)28-20-10-21(29-16-3-4-16)33-22(30-20)15(11-24)12-27-33/h5-6,9-10,12-14,16,29H,2-4,7-8,23H2,1H3,(H,28,30) | | Definition date: | 2024-04-12 | | Last modified: | 2024-07-26 | | Release date: | 2024-07-31 | | Identifier: | 5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | IR0 | | Name: | P8W48O184 polyoxometalate | | Formula: | O184 P8 W48 | | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P]23O[W]45O[W]67O[P]89O[W]%10%11O[W]1%12O[W]%13%14O[W]%15(O%12)O[W]%16%17O[W]%18%19O[P]%20%21O[W]%22%23O[W]%24%25O[P]%26%27O[W]%28(O%18)O[W]%29%30O[W](O%19)(O%16)O[W]%31(O%20)(O%22)O[W](O%21)(O%17)(O%23)O[W](O2)(O%15)(O4)O[W](O3)(O%13)(O5)O[W]%32(O8)(O[W](O%10)(O%14)O[W]%33(O%11)O[W]%34%35O[W]%36%37O[P]%38%39O[W]%40%41O[W]%42%43O[P]%44%45O[W]%46(O%36)O[W]%47%48O[W](O%37)(O%34)O[W](O%38)(O%40)(O[W](O%39)(O%35)(O%41)O[W](O9)(O%33)(O6)O%32)O[W](O%44)(O%47)(O%42)O[W]%49(O%45)(O[W](O%46)(O%48)O[W]%50%51O[W]%52%53O[P]%54%55O[W]%56%57O[W]%58%59O[P]%60%61O[W]%62(O%52)O[W]%63%64O[W](O%28)(O%29)O[W](O%26)(O%24)(O[W](O%27)(O%30)(O%25)O%31)O[W](O%60)(O%63)(O%58)O[W]%65(O%61)(O[W](O%62)(O%64)O[W](O%53)(O%50)O[W](O%54)(O%56)(O%65)O[W](O%55)(O%51)(O%57)O%49)O%59)O%43)O7 | | InChi: | InChI=1S/8HO4P.64H2O.88O.48W/c8*1-5(2,3)4 | | Definition date: | 2023-08-03 | | Last modified: | 2024-07-19 | | Release date: | 2024-07-24 |
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 | | A1APV | | Name: | Naloxone | | Formula: | C19 H21 N O4 | | SMILES: | O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c54 | | InChi: | InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 | | Synonyms: | 3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one | | Definition date: | 2024-04-26 | | Last modified: | 2024-07-12 | | Release date: | 2024-07-17 | | Identifier: | 3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one |
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 | | VTM | | Name: | [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid | | Formula: | C22 H25 F3 N5 O3 P S | | SMILES: | CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3 | | InChi: | InChI=1S/C22H25F3N5O3PS/c1-34(31,32)33-12-13-3-4-19(35-2)18(5-13)28-21-16(7-26)17(22(23,24)25)6-20(29-21)30-10-14-8-27-9-15(14)11-30/h3-6,14-15,27H,8-12H2,1-2H3,(H,28,29)(H,31,32)/t14-,15+ | | Definition date: | 2023-03-31 | | Last modified: | 2024-07-05 | | Release date: | 2024-07-10 | | Identifier: | [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid |
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 | | ZS9 | | Name: | dehydrocostus lactone, bound form | | Formula: | C15 H20 O2 | | SMILES: | C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C | | InChi: | InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1 | | Definition date: | 2023-07-03 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one |
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 | | A1LTQ | | Name: | ADP-RIBOXANATED ARGININE | | Formula: | C21 H32 N8 O15 P2 | | SMILES: | N[CH](CCCN1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2OC1=N)C(O)=O | | InChi: | InChI=1S/C21H32N8O15P2/c22-8(20(33)34)2-1-3-28-19-15(43-21(28)24)13(31)10(42-19)5-40-46(37,38)44-45(35,36)39-4-9-12(30)14(32)18(41-9)29-7-27-11-16(23)25-6-26-17(11)29/h6-10,12-15,18-19,24,30-32H,1-5,22H2,(H,33,34)(H,35,36)(H,37,38)(H2,23,25,26)/b24-21+/t8-,9+,10+,12+,13+,14+,15+,18+,19-/m0/s1 | | Synonyms: | 5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid | | Definition date: | 2024-01-22 | | Last modified: | 2024-06-28 | | Release date: | 2024-07-03 | | Identifier: | 5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid |
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 | | RNG | | Name: | (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT | | Formula: | C11 H16 N2 O4 | | SMILES: | O=C1N2N(C(=O)CCC1)C(CCC2)CC=O | | InChi: | InChI=1S/C11H16N2O4/c14-9-4-1-5-10(15)13-8(7-11(16)17)3-2-6-12(9)13/h8H,1-7H2,(H,16,17)/t8-/m1/s1 | | Synonyms: | FUSED RING FRAGMENT OF INHIBITOR | | Definition date: | 1999-07-08 | | Last modified: | 2024-06-28 | | Identifier: | [(1R)-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-yl]acetaldehyde |
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 | | FO6 | | Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | | Formula: | C27 H36 O3 | | SMILES: | CC(C)(O)C#CC#C[C]1(C)CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C | | InChi: | InChI=1S/C27H36O3/c1-19-21(17-22(28)18-24(19)29)11-10-20-9-8-15-27(5)23(20)12-16-26(27,4)14-7-6-13-25(2,3)30/h10-11,22-24,28-30H,1,8-9,12,15-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,26+,27+/m1/s1 | | Definition date: | 2023-07-20 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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