 | | YQ2 | | Name: | 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid | | Formula: | C23 H27 N4 O3 | | SMILES: | O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC2=O)N1CCCCC1 | | InChi: | InChI=1S/C23H26N4O3/c1-15-12-18(16(2)24-19-9-5-4-8-17(19)23(29)30)22-25-20(13-21(28)27(22)14-15)26-10-6-3-7-11-26/h4-5,8-9,12,14,16,24H,3,6-7,10-11,13H2,1-2H3/p+1/t16-/m1/s1 | | Definition date: | 2023-12-08 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 9-[(1R)-1-(2-carboxyanilino)ethyl]-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium |
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 | | YQB | | Name: | (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium | | Formula: | C24 H25 N5 O3 | | SMILES: | O=C(O)c1ccccc1NC(C)C1=CC(C)=CN2C1=NC(=C(C#N)C2=O)N1CCCCC1 | | InChi: | InChI=1S/C24H25N5O3/c1-15-12-18(16(2)26-20-9-5-4-8-17(20)24(31)32)22-27-21(28-10-6-3-7-11-28)19(13-25)23(30)29(22)14-15/h4-5,8-9,12,14,16,26H,3,6-7,10-11H2,1-2H3,(H,31,32)/t16-/m1/s1 | | Definition date: | 2023-12-08 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 2-({(1R)-1-[(5S)-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl}amino)benzoic acid |
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 | | ZG5 | | Name: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine | | Formula: | C23 H25 N3 O6 S | | SMILES: | O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)C1=Nc2ccccc2Sc2ccccc21 | | InChi: | InChI=1S/C23H25N3O6S/c27-17-18(28)20(23(30)31)32-22(19(17)29)26-11-9-25(10-12-26)21-13-5-1-3-7-15(13)33-16-8-4-2-6-14(16)24-21/h1-8,17-20,22,27-29H,9-12H2,(H,30,31)/t17-,18-,19+,20-,22+/m0/s1 | | Definition date: | 2023-03-09 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine |
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 | | U6R | | Name: | 3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine | | Formula: | C16 H15 N3 O2 | | SMILES: | COc1ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23 | | InChi: | InChI=1S/C16H15N3O2/c1-21-12-6-4-11(5-7-12)16-14-13(8-9-19(16)20)17-18-15(14)10-2-3-10/h4-10,20H,2-3H2,1H3 | | Definition date: | 2023-08-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine |
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 | | XB9 | | Name: | N-carbamoyl-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine | | Formula: | C6 H13 N2 O7 P | | SMILES: | OC1CC(NC(=O)N)OC1COP(=O)(O)O | | InChi: | InChI=1S/C6H13N2O7P/c7-6(10)8-5-1-3(9)4(15-5)2-14-16(11,12)13/h3-5,9H,1-2H2,(H3,7,8,10)(H2,11,12,13)/t3-,4+,5+/m0/s1 | | Definition date: | 2023-10-27 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | N-carbamoyl-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine |
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 | | U74 | | Name: | 3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine | | Formula: | C16 H15 N3 O | | SMILES: | COc1ccc(cc1)c2nccc3[nH]nc(C4CC4)c23 | | InChi: | InChI=1S/C16H15N3O/c1-20-12-6-4-10(5-7-12)15-14-13(8-9-17-15)18-19-16(14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,18,19) | | Definition date: | 2023-08-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine |
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 | | U7X | | Name: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one | | Formula: | C24 H19 F2 N5 O2 | | SMILES: | Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(OC(F)F)cc6 | | InChi: | InChI=1S/C24H19F2N5O2/c1-30-12-15-10-14(4-9-19(15)29-30)18-11-20-22(21(28-27-20)13-2-3-13)31(23(18)32)16-5-7-17(8-6-16)33-24(25)26/h4-13,24H,2-3H2,1H3,(H,27,28) | | Definition date: | 2023-08-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one |
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 | | U8E | | Name: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one | | Formula: | C23 H19 F2 N3 O3 | | SMILES: | COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5 | | InChi: | InChI=1S/C23H19F2N3O3/c1-30-16-8-4-13(5-9-16)18-12-19-21(20(27-26-19)14-2-3-14)28(22(18)29)15-6-10-17(11-7-15)31-23(24)25/h4-12,14,23H,2-3H2,1H3,(H,26,27) | | Definition date: | 2023-08-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one |
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 | | U8R | | Name: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one | | Formula: | C16 H13 F2 N3 O2 | | SMILES: | FC(F)Oc1ccc(cc1)N2C(=O)C=Cc3n[nH]c(C4CC4)c23 | | InChi: | InChI=1S/C16H13F2N3O2/c17-16(18)23-11-5-3-10(4-6-11)21-13(22)8-7-12-15(21)14(20-19-12)9-1-2-9/h3-9,16H,1-2H2,(H,19,20) | | Definition date: | 2023-08-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one |
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 | | ZKE | | Name: | Mevaldyl-Coenzyme A | | Formula: | C27 H46 N7 O20 P3 S | | SMILES: | O=C(O)CC(C)(O)CC(O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O | | InChi: | InChI=1S/C27H46N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,17-,19-,20-,21+,25-,27+/m1/s1 | | Synonyms: | (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name) | | Definition date: | 2023-06-27 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name) |
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 | | U96 | | Name: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one | | Formula: | C23 H20 N6 O | | SMILES: | Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6 | | InChi: | InChI=1S/C23H20N6O/c1-13-3-7-17(11-24-13)29-22-20(25-26-21(22)14-4-5-14)10-18(23(29)30)15-6-8-19-16(9-15)12-28(2)27-19/h3,6-12,14H,4-5H2,1-2H3,(H,25,26) | | Definition date: | 2023-08-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one |
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 | | XGK | | Name: | (E)-4-(4-hydroxystyryl)benzoic acid | | Formula: | C15 H12 O3 | | SMILES: | OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1 | | InChi: | InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18) | | Synonyms: | 4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid | | Definition date: | 2023-11-01 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 4-[(~{E})-2-(4-hydroxyphenyl)ethenyl]benzoic acid |
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 | | XZK | | Name: | N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide | | Formula: | C14 H10 Cl N3 O4 | | SMILES: | O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O | | InChi: | InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20) | | Definition date: | 2022-12-15 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide |
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 | | XGQ | | Name: | (Z)-4-(4-hydroxystyryl)benzoic acid | | Formula: | C15 H12 O3 | | SMILES: | OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1 | | InChi: | InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18) | | Synonyms: | 4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid | | Definition date: | 2023-11-01 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 4-[(~{Z})-2-(4-hydroxyphenyl)ethenyl]benzoic acid |
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 | | HZA | | Name: | 2,5,8,11,14,17,20,23,26-nonaoxaoctacosane | | Formula: | C19 H40 O9 | | SMILES: | CCOCCOCCOCCOCCOCCOCCOCCOCCOC | | InChi: | InChI=1S/C19H40O9/c1-3-21-6-7-23-10-11-25-14-15-27-18-19-28-17-16-26-13-12-24-9-8-22-5-4-20-2/h3-19H2,1-2H3 | | Definition date: | 2018-07-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 2,5,8,11,14,17,20,23,26-nonaoxaoctacosane |
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 | | X1W | | Name: | N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine | | Formula: | C27 H32 N6 O | | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4OCc5ccccc5)nc12 | | InChi: | InChI=1S/C27H32N6O/c1-19(2)22-15-30-33-26(29-14-20-9-5-3-6-10-20)13-25(32-27(22)33)31-23-16-28-17-24(23)34-18-21-11-7-4-8-12-21/h3-13,15,19,23-24,28-29H,14,16-18H2,1-2H3,(H,31,32)/t23-,24+/m0/s1 | | Definition date: | 2023-05-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | ~{N}5-[(3~{S},4~{R})-4-phenylmethoxypyrrolidin-3-yl]-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
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 | | XII | | Name: | (3R)-3,5,5-trihydroxy-3-methylpentanoic acid | | Formula: | C6 H12 O5 | | SMILES: | OC(=O)CC(O)(C)CC(O)O | | InChi: | InChI=1S/C6H12O5/c1-6(11,2-4(7)8)3-5(9)10/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t6-/m1/s1 | | Definition date: | 2023-06-06 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (3R)-3,5,5-trihydroxy-3-methylpentanoic acid |
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 | | XIJ | | Name: | 4-(4-aminophenethyl)benzoic acid | | Formula: | C15 H15 N O2 | | SMILES: | Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1 | | InChi: | InChI=1S/C15H15NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10H,1-2,16H2,(H,17,18) | | Synonyms: | 4-[2-(4-aminophenyl)ethyl]benzoic acid | | Definition date: | 2023-11-02 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 4-[2-(4-aminophenyl)ethyl]benzoic acid |
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 | | XIP | | Name: | 4-(4-aminostyryl)benzoic acid | | Formula: | C15 H13 N O2 | | SMILES: | Nc1ccc(cc1)C=Cc2ccc(cc2)C(O)=O | | InChi: | InChI=1S/C15H13NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,16H2,(H,17,18) | | Synonyms: | 4-[2-(4-aminophenyl)ethenyl]benzoic acid | | Definition date: | 2023-11-02 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 4-[2-(4-aminophenyl)ethenyl]benzoic acid |
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 | | XIT | | Name: | 4-(4-hydroxyphenethyl)benzoic acid | | Formula: | C15 H14 O3 | | SMILES: | OC(=O)c1ccc(CCc2ccc(O)cc2)cc1 | | InChi: | InChI=1S/C15H14O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10,16H,1-2H2,(H,17,18) | | Synonyms: | 4-[2-(4-hydroxyphenyl)ethyl]benzoic acid | | Definition date: | 2023-11-02 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | 4-[2-(4-hydroxyphenyl)ethyl]benzoic acid |
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 | | X2H | | Name: | ~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine | | Formula: | C22 H32 N6 | | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 | | InChi: | InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27) | | Definition date: | 2023-05-31 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | ~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
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 | | X2Z | | Name: | ~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine | | Formula: | C21 H28 N6 | | SMILES: | CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4)nc12 | | InChi: | InChI=1S/C21H28N6/c1-15(2)18-14-24-27-20(23-12-16-7-4-3-5-8-16)11-19(26-21(18)27)25-17-9-6-10-22-13-17/h3-5,7-8,11,14-15,17,22-23H,6,9-10,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1 | | Definition date: | 2023-05-31 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | ~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
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 | | ZQ6 | | Name: | (3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol | | Formula: | C23 H32 N6 O2 | | SMILES: | COc1ccccc1CNc2cc(NC[CH]3CCNC[CH]3O)nc4n2ncc4C(C)C | | InChi: | InChI=1S/C23H32N6O2/c1-15(2)18-13-27-29-22(26-12-17-6-4-5-7-20(17)31-3)10-21(28-23(18)29)25-11-16-8-9-24-14-19(16)30/h4-7,10,13,15-16,19,24,26,30H,8-9,11-12,14H2,1-3H3,(H,25,28)/t16-,19+/m1/s1 | | Definition date: | 2023-06-30 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol |
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 | | Z6F | | Name: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide | | Formula: | C19 H26 Cl F N4 O3 | | SMILES: | O=C(N1CCN(C)CC1)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1 | | InChi: | InChI=1S/C19H26ClFN4O3/c1-23-4-6-24(7-5-23)19(28)25-10-13(12-26)8-14(11-25)18(27)22-15-2-3-16(20)17(21)9-15/h2-3,9,13-14,26H,4-8,10-12H2,1H3,(H,22,27)/t13-,14+/m1/s1 | | Definition date: | 2023-03-07 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide |
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 | | X3Z | | Name: | (2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol | | Formula: | C20 H26 Br N5 O3 | | SMILES: | CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH](CO)[CH](O)CO)nc12 | | InChi: | InChI=1S/C20H26BrN5O3/c1-12(2)14-9-23-26-19(22-8-13-5-3-4-6-15(13)21)7-18(25-20(14)26)24-16(10-27)17(29)11-28/h3-7,9,12,16-17,22,27-29H,8,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1 | | Definition date: | 2023-05-31 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (2~{S},3~{S})-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol |
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