 | | XR3 | | Name: | N-[[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide | | Formula: | C14 H13 B N2 O6 S | | SMILES: | O[B-]1O[CH](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13 | | InChi: | InChI=1S/C14H14BN2O6S/c18-15-13-4-2-1-3-12(13)14(23-15)9-16-24(21,22)11-7-5-10(6-8-11)17(19)20/h1-8,14-16,18H,9H2/q-1/t14-,15-/m1/s1 | | Definition date: | 2023-11-08 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | ~{N}-[[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide |
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 | | XR9 | | Name: | (9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile | | Formula: | C8 H6 B N O2 | | SMILES: | O[B-]1O[CH](C#N)c2ccccc12 | | InChi: | InChI=1S/C8H7BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H/q-1/t8-,9-/m1/s1 | | Definition date: | 2023-11-08 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | (9~{S})-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile |
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 | | XSH | | Name: | ~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide | | Formula: | C21 H26 N6 O3 | | SMILES: | CC(=O)N[CH](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)nc(N)c23 | | InChi: | InChI=1S/C21H26N6O3/c1-3-5-16(24-13(2)28)20(29)27-10-8-14(9-11-27)12-30-17-7-4-6-15-18(17)19(22)26-21(23)25-15/h1,4,6-7,14,16H,5,8-12H2,2H3,(H,24,28)(H4,22,23,25,26)/t16-/m1/s1 | | Definition date: | 2023-11-09 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | ~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide |
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 | | Y6F | | Name: | MMV009108 | | Formula: | C21 H25 N3 O2 S2 | | SMILES: | CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Nc2ccc(C)c(C)c2)n1 | | InChi: | InChI=1S/C21H25N3O2S2/c1-5-24(6-2)28(25,26)19-11-8-17(9-12-19)20-14-27-21(23-20)22-18-10-7-15(3)16(4)13-18/h7-14H,5-6H2,1-4H3,(H,22,23) | | Synonyms: | 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzene-1-sulfonamide | | Definition date: | 2023-11-21 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzene-1-sulfonamide |
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 | | XTQ | | Name: | 2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one | | Formula: | C20 H23 N3 O | | SMILES: | CC(C)C[CH](CN)N1C=Cc2c(cccc2c3cccnc3)C1=O | | InChi: | InChI=1S/C20H23N3O/c1-14(2)11-16(12-21)23-10-8-18-17(15-5-4-9-22-13-15)6-3-7-19(18)20(23)24/h3-10,13-14,16H,11-12,21H2,1-2H3 | | Definition date: | 2023-11-10 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one |
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 | | XWD | | Name: | 4-[3-(4-fluoranyl-2~{H}-indazol-7-yl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)azepan-2-one | | Formula: | | | SMILES: | Fc1ccc(cc1)N2CCC[CH](CC2=O)c3onc(n3)c4ccc(F)c5c[nH]nc45 | | InChi: | InChI=1S/C21H17F2N5O2/c22-13-3-5-14(6-4-13)28-9-1-2-12(10-18(28)29)21-25-20(27-30-21)15-7-8-17(23)16-11-24-26-19(15)16/h3-8,11-12H,1-2,9-10H2,(H,24,26)/t12-/m1/s1 | | Definition date: | 2023-11-14 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 4-[3-(4-fluoranyl-2~{H}-indazol-7-yl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)azepan-2-one |
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 | | A1H0U | | Name: | 7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine | | Formula: | C12 H15 N5 O | | SMILES: | COc1ccc2NC3=NC(=NC(C)(C)N3c2c1)N | | InChi: | InChI=1S/C12H15N5O/c1-12(2)16-10(13)15-11-14-8-5-4-7(18-3)6-9(8)17(11)12/h4-6H,1-3H3,(H3,13,14,15,16) | | Definition date: | 2023-12-18 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine |
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 | | A1H0V | | Name: | 1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine | | Formula: | C8 H7 Cl2 N5 | | SMILES: | NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1 | | InChi: | InChI=1S/C8H7Cl2N5/c9-3-1-5-6(2-4(3)10)14-8(13-5)15-7(11)12/h1-2H,(H5,11,12,13,14,15) | | Definition date: | 2023-12-18 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine |
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 | | A1H0W | | Name: | 1-(5-methoxy-1~{H}-benzimidazol-2-yl)guanidine | | Formula: | C9 H11 N5 O | | SMILES: | COc1ccc2[nH]c(NC(N)=N)nc2c1 | | InChi: | InChI=1S/C9H11N5O/c1-15-5-2-3-6-7(4-5)13-9(12-6)14-8(10)11/h2-4H,1H3,(H5,10,11,12,13,14) | | Synonyms: | O-PHOSPHONO-D-THREONINE | | Definition date: | 2023-12-18 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 1-(5-methoxy-1~{H}-benzimidazol-2-yl)guanidine |
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 | | A1H1Z | | Name: | [1-[2-[2-[2-[2-[2-(dipyridin-2-ylamino)ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl ~{N}-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]carbamate | | Formula: | C49 H77 N13 O14 | | SMILES: | CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)OCc1cn(CCOCCOCCOCCNC(=O)CN(c2ccccn2)c3ccccn3)nn1 | | InChi: | InChI=1S/C49H77N13O14/c1-40(63)60(70)27-12-2-7-23-52-44(64)17-19-47(67)61(71)28-13-3-8-24-53-45(65)18-20-48(68)62(72)29-14-4-9-25-55-49(69)76-39-41-37-58(57-56-41)30-32-74-34-36-75-35-33-73-31-26-54-46(66)38-59(42-15-5-10-21-50-42)43-16-6-11-22-51-43/h5-6,10-11,15-16,21-22,37,70-72H,2-4,7-9,12-14,17-20,23-36,38-39H2,1H3,(H,52,64)(H,53,65)(H,54,66)(H,55,69) | | Definition date: | 2024-01-09 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | [1-[2-[2-[2-[2-[2-(dipyridin-2-ylamino)ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl ~{N}-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]carbamate |
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 | | YCR | | Name: | 3-(5-chloranylpyridin-3-yl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione | | Formula: | C21 H18 Cl N5 O4 | | SMILES: | Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(c4cncc(Cl)c4)C(=O)c3c2C | | InChi: | InChI=1S/C21H18ClN5O4/c1-10-14(18(28)17-11(2)24-26(4)19(17)29)5-6-15-16(10)20(30)27(21(31)25(15)3)13-7-12(22)8-23-9-13/h5-9,29H,1-4H3 | | Definition date: | 2023-11-29 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 3-(5-chloranylpyridin-3-yl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione |
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 | | YCZ | | Name: | ~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-3-propylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide | | Formula: | C13 H13 F3 N8 O S | | SMILES: | CCCSc1nnc2n1c(ccc2C(=O)Nc3nnnn3C)C(F)(F)F | | InChi: | InChI=1S/C13H13F3N8OS/c1-3-6-26-12-20-18-9-7(4-5-8(24(9)12)13(14,15)16)10(25)17-11-19-21-22-23(11)2/h4-5H,3,6H2,1-2H3,(H,17,19,22,25) | | Definition date: | 2023-11-30 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | ~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-3-propylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide |
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 | | YD2 | | Name: | 3-(4-fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | | Formula: | C23 H19 F N2 O5 | | SMILES: | CN1C(=O)N(C(=O)c2cc(C)c(cc12)C(=O)C3=C(O)CCCC3=O)c4ccc(F)cc4 | | InChi: | InChI=1S/C23H19FN2O5/c1-12-10-16-17(11-15(12)21(29)20-18(27)4-3-5-19(20)28)25(2)23(31)26(22(16)30)14-8-6-13(24)7-9-14/h6-11,27H,3-5H2,1-2H3 | | Definition date: | 2023-11-30 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 3-(4-fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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 | | YDF | | Name: | 4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione | | Formula: | C20 H21 F N2 O5 | | SMILES: | CN1C(=O)CN(CCF)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O | | InChi: | InChI=1S/C20H21FN2O5/c1-11-12(19(27)18-14(24)4-3-5-15(18)25)6-7-13-17(11)20(28)23(9-8-21)10-16(26)22(13)2/h6-7,24H,3-5,8-10H2,1-2H3 | | Definition date: | 2023-11-30 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione |
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 | | OO0 | | Name: | ALLIIN | | Formula: | C6 H11 N O3 S | | SMILES: | N[CH](C[S](=O)CC=C)C(O)=O | | InChi: | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11+/m0/s1 | | Synonyms: | 2-azanyl-3-prop-2-enylsulfinyl-propanoic acid | | Definition date: | 2024-01-22 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 2-azanyl-3-prop-2-enylsulfinyl-propanoic acid |
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 | | WT6 | | Name: | ~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide | | Formula: | C13 H16 N2 O3 S | | SMILES: | C=CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2 | | InChi: | InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16) | | Definition date: | 2023-05-18 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | ~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide |
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 | | WTB | | Name: | (2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide | | Formula: | C21 H23 N3 O5 S | | SMILES: | COc1cccc(NC(=O)[CH]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1 | | InChi: | InChI=1S/C21H23N3O5S/c1-3-20(25)22-15-9-11-18(12-10-15)30(27,28)24-13-5-8-19(24)21(26)23-16-6-4-7-17(14-16)29-2/h3-4,6-7,9-12,14,19H,1,5,8,13H2,2H3,(H,22,25)(H,23,26)/t19-/m0/s1 | | Definition date: | 2023-05-18 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | (2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide |
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 | | WTK | | Name: | ~{N}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide | | Formula: | C14 H20 N2 O4 S | | SMILES: | CCC(=O)Nc1ccc(c(OC)c1)[S](=O)(=O)N2CCCC2 | | InChi: | InChI=1S/C14H20N2O4S/c1-3-14(17)15-11-6-7-13(12(10-11)20-2)21(18,19)16-8-4-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,17) | | Synonyms: | WT6 | | Definition date: | 2023-05-18 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | ~{N}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide |
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 | | WTU | | Name: | ~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide | | Formula: | C13 H18 N2 O3 S | | SMILES: | CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2 | | InChi: | InChI=1S/C13H18N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,14,16) | | Synonyms: | WT6 | | Definition date: | 2023-05-18 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | ~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide |
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 | | YFC | | Name: | 2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-dione | | Formula: | C24 H21 N O5 S | | SMILES: | Cc1ccc(cc1)C(=O)CN2C(=O)CSc3ccc(cc23)[C](O)=[C]4C(=O)C[CH2]CC4=O | | InChi: | InChI=1S/C24H21NO5S/c1-14-5-7-15(8-6-14)20(28)12-25-17-11-16(9-10-21(17)31-13-22(25)29)24(30)23-18(26)3-2-4-19(23)27/h5-11,30H,2-4,12-13H2,1H3 | | Definition date: | 2023-11-30 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-dione |
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 | | WV3 | | Name: | 4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione | | Formula: | C15 H23 N O4 | | SMILES: | O=C1CC(CC(O)C2CC(C)CC(C)C2=O)CC(=O)N1 | | InChi: | InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) | | Definition date: | 2023-10-13 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione |
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 | | A1IGA | | Name: | Lansoprazole sulfide | | Formula: | C16 H14 F3 N3 O S | | SMILES: | Cc1c(CSc2[nH]c3ccccc3n2)nccc1OCC(F)(F)F | | InChi: | InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) | | Synonyms: | 2-[[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfanyl]-1H-benzimidazole | | Definition date: | 2024-06-27 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | 2-[[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfanyl]-1~{H}-benzimidazole |
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 | | 35L | | Name: | IRON/SULFUR CLUSTER | | Formula: | Fe4 S4 | | SMILES: | S.[Fe]S[Fe]S[Fe]S[Fe] | | InChi: | InChI=1S/4Fe.H2S.3S/h | | Definition date: | 2014-06-20 | | Last modified: | 2024-11-15 | | Release date: | 2024-09-18 |
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 | | 5X6 | | Name: | Zeaxanthin | | Formula: | C40 H56 O2 | | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C | | InChi: | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15?,30-16?,31-19+,32-20+/t35-,36-/m1/s1 | | Synonyms: | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol | | Definition date: | 2015-12-17 | | Last modified: | 2024-11-15 | | Release date: | 2024-02-14 | | Identifier: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
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 | | HHU | | Name: | [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-formamido-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | | Formula: | C10 H14 N3 O9 P | | SMILES: | O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1NC=O)N2C=CC(=O)NC2=O | | InChi: | InChI=1S/C10H14N3O9P/c14-4-11-7-8(16)5(3-21-23(18,19)20)22-9(7)13-2-1-6(15)12-10(13)17/h1-2,4-5,7-9,16H,3H2,(H,11,14)(H,12,15,17)(H2,18,19,20)/t5-,7-,8-,9-/m1/s1 | | Definition date: | 2021-01-13 | | Last modified: | 2024-11-15 | | Release date: | 2024-11-20 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-formamido-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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