 | | A1AME | | Name: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide | | Formula: | C22 H27 N5 O3 S | | SMILES: | CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | InChi: | InChI=1S/C22H27N5O3S/c1-4-23-22(28)17-11-16-20(26-17)24-12-25-21(16)27-19(13(2)3)15-8-7-14-6-5-9-31(29,30)18(14)10-15/h7-8,10-13,19H,4-6,9H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t19-/m0/s1 | | Definition date: | 2024-04-11 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
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 | | A1AMF | | Name: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide | | Formula: | C21 H25 N5 O3 S | | SMILES: | CNC(=O)c1c[NH]c2ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c12 | | InChi: | InChI=1S/C21H25N5O3S/c1-12(2)18(14-7-6-13-5-4-8-30(28,29)16(13)9-14)26-20-17-15(21(27)22-3)10-23-19(17)24-11-25-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1 | | Definition date: | 2024-04-11 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
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 | | A1AMQ | | Name: | 4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide | | Formula: | C22 H25 N5 O3 S | | SMILES: | CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C1CC1 | | InChi: | InChI=1S/C22H25N5O3S/c1-2-23-22(28)17-11-16-20(26-17)24-12-25-21(16)27-19(14-6-7-14)15-8-5-13-4-3-9-31(29,30)18(13)10-15/h5,8,10-12,14,19H,2-4,6-7,9H2,1H3,(H,23,28)(H2,24,25,26,27)/t19-/m0/s1 | | Definition date: | 2024-04-15 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
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 | | A1AMR | | Name: | 2-[(4P)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]acetamide | | Formula: | C24 H27 N7 O3 S | | SMILES: | NC(=O)Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | InChi: | InChI=1S/C24H27N7O3S/c1-14(2)22(16-6-5-15-4-3-7-35(33,34)20(15)8-16)30-24-18-9-19(29-23(18)26-13-27-24)17-10-28-31(11-17)12-21(25)32/h5-6,8-11,13-14,22H,3-4,7,12H2,1-2H3,(H2,25,32)(H2,26,27,29,30) | | Definition date: | 2024-04-15 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 2-[(4P)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]acetamide |
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 | | A1AMU | | Name: | (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid | | Formula: | C17 H15 Br N4 O3 | | SMILES: | O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccc(Br)cc1 | | InChi: | InChI=1S/C17H15BrN4O3/c1-9(17(24)25)13(10-2-4-11(18)5-3-10)22-16(23)14-12-6-7-19-15(12)21-8-20-14/h2-9,13H,1H3,(H,22,23)(H,24,25)(H,19,20,21)/t9-,13-/m0/s1 | | Definition date: | 2024-04-15 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
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 | | A1AMV | | Name: | 4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide | | Formula: | C18 H23 N7 O | | SMILES: | Nc1nccc(c1)C(Nc1ncnc2[NH]c(cc21)C(=O)NCC)C(C)C | | InChi: | InChI=1S/C18H23N7O/c1-4-20-18(26)13-8-12-16(24-13)22-9-23-17(12)25-15(10(2)3)11-5-6-21-14(19)7-11/h5-10,15H,4H2,1-3H3,(H2,19,21)(H,20,26)(H2,22,23,24,25)/t15-/m0/s1 | | Definition date: | 2024-04-15 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
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 | | A1ANQ | | Name: | (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile | | Formula: | C23 H22 N8 O2 | | SMILES: | N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2c1)C(C)C | | InChi: | InChI=1S/C23H22N8O2/c1-12(2)21(13-4-5-19-17(6-13)28-20(32)10-33-19)30-23-14-7-16(29-22(14)25-11-26-23)15-9-27-31(3)18(15)8-24/h4-7,9,11-12,21H,10H2,1-3H3,(H,28,32)(H2,25,26,29,30)/t21-/m0/s1 | | Definition date: | 2024-04-16 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile |
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 | | A1ANR | | Name: | 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide | | Formula: | C24 H30 N6 O3 S | | SMILES: | CN1CC(C1)NC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | InChi: | InChI=1S/C24H30N6O3S/c1-14(2)21(16-7-6-15-5-4-8-34(32,33)20(15)9-16)29-23-18-10-19(28-22(18)25-13-26-23)24(31)27-17-11-30(3)12-17/h6-7,9-10,13-14,17,21H,4-5,8,11-12H2,1-3H3,(H,27,31)(H2,25,26,28,29)/t21-/m0/s1 | | Definition date: | 2024-04-16 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
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 | | A1ANU | | Name: | 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione | | Formula: | C29 H31 N5 O3 S | | SMILES: | O=C1Nc2ccc(cc2C1(C)C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | InChi: | InChI=1S/C29H31N5O3S/c1-16(2)25(19-8-7-17-6-5-11-38(36,37)24(17)13-19)34-27-20-14-23(32-26(20)30-15-31-27)18-9-10-22-21(12-18)29(3,4)28(35)33-22/h7-10,12-16,25H,5-6,11H2,1-4H3,(H,33,35)(H2,30,31,32,34)/t25-/m1/s1 | | Definition date: | 2024-04-17 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
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 | | A1ANV | | Name: | 7-[(1R)-1-{[6-(methanesulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione | | Formula: | C20 H24 N4 O4 S2 | | SMILES: | CS(=O)(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | InChi: | InChI=1S/C20H24N4O4S2/c1-12(2)18(14-7-6-13-5-4-8-30(27,28)16(13)9-14)24-20-15-10-17(29(3,25)26)23-19(15)21-11-22-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H2,21,22,23,24)/t18-/m1/s1 | | Definition date: | 2024-04-17 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 7-[(1R)-1-{[6-(methanesulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
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 | | A1ANY | | Name: | 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione | | Formula: | C25 H27 N5 O3 S | | SMILES: | O=C1C=CC(=CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | InChi: | InChI=1S/C25H27N5O3S/c1-15(2)23(17-7-6-16-5-4-10-34(32,33)21(16)11-17)29-25-19-12-20(28-24(19)26-14-27-25)18-8-9-22(31)30(3)13-18/h6-9,11-15,23H,4-5,10H2,1-3H3,(H2,26,27,28,29)/t23-/m1/s1 | | Definition date: | 2024-04-18 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
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 | | A1ANZ | | Name: | 7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione | | Formula: | C28 H34 N6 O3 S | | SMILES: | CN(C)CCOc1nccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | InChi: | InChI=1S/C28H34N6O3S/c1-18(2)26(21-8-7-19-6-5-13-38(35,36)24(19)14-21)33-28-22-16-23(32-27(22)30-17-31-28)20-9-10-29-25(15-20)37-12-11-34(3)4/h7-10,14-18,26H,5-6,11-13H2,1-4H3,(H2,30,31,32,33)/t26-/m1/s1 | | Definition date: | 2024-04-18 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
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 | | A1AOA | | Name: | 7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione | | Formula: | C24 H30 N4 O3 S | | SMILES: | CC(=O)N1C2CCC1Cc1ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c21 | | InChi: | InChI=1S/C24H30N4O3S/c1-14(2)23(17-7-6-16-5-4-10-32(30,31)21(16)11-17)27-24-22-19(25-13-26-24)12-18-8-9-20(22)28(18)15(3)29/h6-7,11,13-14,18,20,23H,4-5,8-10,12H2,1-3H3,(H,25,26,27)/t18-,20+,23-/m0/s1 | | Definition date: | 2024-04-18 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
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 | | A1AOB | | Name: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide | | Formula: | C25 H32 N6 O3 S | | SMILES: | CN1CCC(C1)NC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | InChi: | InChI=1S/C25H32N6O3S/c1-15(2)22(17-7-6-16-5-4-10-35(33,34)21(16)11-17)30-24-19-12-20(29-23(19)26-14-27-24)25(32)28-18-8-9-31(3)13-18/h6-7,11-12,14-15,18,22H,4-5,8-10,13H2,1-3H3,(H,28,32)(H2,26,27,29,30)/t18-,22-/m1/s1 | | Definition date: | 2024-04-18 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
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 | | A1AQV | | Name: | chlordecone | | Formula: | C10 H2 Cl10 O2 | | SMILES: | ClC12C3(Cl)C4(Cl)C5(Cl)C3(Cl)C(O)(O)C1(Cl)C5(Cl)C2(Cl)C4(Cl)Cl | | InChi: | InChI=1S/C10H2Cl10O2/c11-1-2(12)6(16)4(14)3(13,5(1,15)9(6,19)20)7(1,17)10(21,22)8(2,4)18/h21-22H/t1-,2+,3+,4-,5+,6-,7-,8+ | | Synonyms: | (1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol | | Definition date: | 2024-05-06 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | (1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol |
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 | | A1H09 | | Name: | Haemophilus influenzae type b (Hib) DP3 oligosaccharide | | Formula: | C30 H59 O34 P3 | | SMILES: | OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]2[CH](O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]3[CH](O)[CH](O)O[CH]3CO)O[CH]2CO)O[CH]1CO | | InChi: | InChI=1S/C30H59O34P3/c31-1-10(35)19(41)13(38)7-56-66(50,51)63-26-17(3-33)60-29(23(26)45)55-6-12(37)21(43)15(40)9-58-67(52,53)64-27-18(4-34)61-30(24(27)46)54-5-11(36)20(42)14(39)8-57-65(48,49)62-25-16(2-32)59-28(47)22(25)44/h10-47H,1-9H2,(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1 | | Synonyms: | [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | | Definition date: | 2023-12-21 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
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 | | A1H0Z | | Name: | D-Ribitol-5-phosphate | | Formula: | C5 H13 O8 P | | SMILES: | OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O | | InChi: | InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1 | | Synonyms: | [(2R,3S,4S)-2,3,4,5-tetrakis(oxidanyl)pentyl] dihydrogen phosphate | | Definition date: | 2023-12-20 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] dihydrogen phosphate |
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 | | A1H1A | | Name: | Haemophilus influenzae type b (Hib) DP2 oligosaccharide | | Formula: | C20 H40 O23 P2 | | SMILES: | OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]2[CH](O)[CH](O)O[CH]2CO)O[CH]1CO | | InChi: | InChI=1S/C20H40O23P2/c21-1-7(24)13(28)9(26)5-38-45(35,36)43-18-12(3-23)41-20(16(18)31)37-4-8(25)14(29)10(27)6-39-44(33,34)42-17-11(2-22)40-19(32)15(17)30/h7-32H,1-6H2,(H,33,34)(H,35,36)/t7-,8-,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+/m0/s1 | | Synonyms: | [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | | Definition date: | 2023-12-21 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
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 | | A1H3V | | Name: | (3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one | | Formula: | C8 H13 N O5 | | SMILES: | OC[CH]1C[CH]2OC(=O)N[CH]2[CH](O)[CH]1O | | InChi: | InChI=1S/C8H13NO5/c10-2-3-1-4-5(7(12)6(3)11)9-8(13)14-4/h3-7,10-12H,1-2H2,(H,9,13)/t3-,4+,5+,6-,7-/m1/s1 | | Synonyms: | alpha-1,2-cyclophellitol analogue | | Definition date: | 2024-02-07 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | (3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one |
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 | | A1H4F | | Name: | (2S)-2-[2-[4-[[(2R,3S,4S)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid | | Formula: | C21 H31 N3 O7 | | SMILES: | CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC(=O)N[CH](CCCCN)C(O)=O)cc2 | | InChi: | InChI=1S/C21H31N3O7/c1-13(25)31-20-17(23-11-18(20)26)10-14-5-7-15(8-6-14)30-12-19(27)24-16(21(28)29)4-2-3-9-22/h5-8,16-18,20,23,26H,2-4,9-12,22H2,1H3,(H,24,27)(H,28,29)/t16-,17+,18-,20-/m0/s1 | | Definition date: | 2024-02-14 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | (2~{S})-2-[2-[4-[[(2~{R},3~{S},4~{S})-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid |
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 | | A1H5V | | Name: | 5-chloranyl-2-ethoxy-4-fluoranyl-~{N}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide | | Formula: | C29 H34 Cl F N4 O5 | | SMILES: | CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)NC2=C(COC)N3CCCc4ccccc4N3C2=O | | InChi: | InChI=1S/C29H34ClFN4O5/c1-5-40-24-14-21(31)20(30)13-19(24)27(37)32-17-29(2,3)15-25(36)33-26-23(16-39-4)34-12-8-10-18-9-6-7-11-22(18)35(34)28(26)38/h6-7,9,11,13-14H,5,8,10,12,15-17H2,1-4H3,(H,32,37)(H,33,36) | | Definition date: | 2024-03-08 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 5-chloranyl-2-ethoxy-4-fluoranyl-~{N}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide |
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 | | Q41 | | Name: | 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium | | Formula: | C30 H32 F N4 O3 | | SMILES: | Cn1cc[n+](Cc2cc(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)c1N | | InChi: | InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3/p+1 | | Definition date: | 2019-09-19 | | Last modified: | 2024-05-08 | | Release date: | 2020-01-01 | | Identifier: | 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium |
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 | | ZNA | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C21 H28 N7 O13 P2 S | | SMILES: | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2SC([n+]3cc(ccc3)C(N)=O)C(O)C2O)C(O)C1O | | InChi: | InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)20-15(31)13(29)10(40-20)5-38-42(34,35)41-43(36,37)39-6-11-14(30)16(32)21(44-11)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | | Definition date: | 2018-08-15 | | Last modified: | 2024-05-08 | | Release date: | 2018-11-21 | | Identifier: | 1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxythiolan-2-yl]-3-carbamoylpyridin-1-ium (non-preferred name) |
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 | | QOJ | | Name: | 4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium) | | Formula: | C34 H44 N4 | | SMILES: | Nc1c2ccccc2[n+](CCCCCCCCCC[n+]2c3ccccc3c(N)c3CCCc23)c2CCCc12 | | InChi: | InChI=1S/C34H42N4/c35-33-25-15-7-9-19-29(25)37(31-21-13-17-27(31)33)23-11-5-3-1-2-4-6-12-24-38-30-20-10-8-16-26(30)34(36)28-18-14-22-32(28)38/h7-10,15-16,19-20,35-36H,1-6,11-14,17-18,21-24H2/p+2 | | Definition date: | 2019-12-03 | | Last modified: | 2024-05-08 | | Release date: | 2020-04-01 | | Identifier: | 4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium) |
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 | | 9OR | | Name: | 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid | | Formula: | C20 H25 N4 O12 P | | SMILES: | O=P(O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2N(c2cc(C)c(C)cc21)C(=O)CC(=O)O | | InChi: | InChI=1S/C20H25N4O12P/c1-8-3-10-11(4-9(8)2)24(14(27)5-15(28)29)16-18(21-20(32)22-19(16)31)23(10)6-12(25)17(30)13(26)7-36-37(33,34)35/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,28,29)(H2,33,34,35)(H2,21,22,31,32)/t12-,13+,17-/m0/s1 | | Definition date: | 2018-06-15 | | Last modified: | 2024-05-08 | | Release date: | 2019-06-19 | | Identifier: | 1-[5-(carboxyacetyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol |
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