| | BQU | | | Name: | 3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid | | Formula: | C19 H18 N2 O3 S | | SMILES: | Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2 | | InChi: | InChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23) | | Definition date: | 2019-03-05 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid |
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| | BS0 | | | Name: | 6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one | | Formula: | C19 H16 N2 O2 S | | SMILES: | O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3 | | InChi: | InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22) | | Definition date: | 2019-03-05 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one |
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| | DJ0 | | | Name: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal | | Formula: | C16 H14 F2 O2 | | SMILES: | Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1 | | InChi: | InChI=1S/C16H14F2O2/c17-14-9-13(7-4-8-19)16(15(18)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2 | | Definition date: | 2019-07-31 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal |
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| | DJC | | | Name: | 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal | | Formula: | C16 H12 F4 O | | SMILES: | Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F | | InChi: | InChI=1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2 | | Definition date: | 2019-07-31 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal |
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| | DJO | | | Name: | (phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate | | Formula: | C17 H17 N O3 | | SMILES: | OC[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3 | | InChi: | InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2/t15-/m0/s1 | | Synonyms: | Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate | | Definition date: | 2019-08-02 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | (phenylmethyl) (2~{S})-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate |
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| | DJU | | | Name: | N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine | | Formula: | C18 H20 N2 O | | SMILES: | CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 | | InChi: | InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3 | | Synonyms: | 5-Benzyloxygramine | | Definition date: | 2019-08-02 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | ~{N},~{N}-dimethyl-1-(5-phenylmethoxy-1~{H}-indol-3-yl)methanamine |
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| | DO9 | | | Name: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea | | Formula: | C19 H15 N5 S2 | | SMILES: | S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N | | InChi: | InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25) | | Definition date: | 2019-08-20 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea |
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| | DU6 | | | Name: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea | | Formula: | C19 H15 N5 O S | | SMILES: | O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N | | InChi: | InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25) | | Definition date: | 2019-08-27 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea |
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| | DYC | | | Name: | 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole | | Formula: | C11 H7 Br N2 S | | SMILES: | Brc1ccc(cc1)c2csc3nccn23 | | InChi: | InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-7H | | Definition date: | 2019-09-18 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole |
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| | GZ0 | | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate | | Formula: | C17 H27 N5 O17 P2 | | SMILES: | OP(OC1OC(C(C(C1O)O)O)C(O)CO)(=O)OP(=O)(O)OCC2C(O)C(C(O2)n3cnc4c3NC(=NC4=O)N)O | | InChi: | InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5+,7+,8-,9-,10+,11-,12-,15+,16+/m0/s1 | | Definition date: | 2020-01-31 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,5S,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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| | J05 | | | Name: | 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid | | Formula: | C14 H17 Br N4 O4 S | | SMILES: | CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O | | InChi: | InChI=1S/C14H17BrN4O4S/c1-14(2,24(21,22)23)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,21,22,23) | | Definition date: | 2019-01-08 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid |
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| | K0B | | | Name: | ~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine | | Formula: | C27 H22 F2 N8 O | | SMILES: | Fc1ccc2[nH]c(CNc3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)nc2c1F | | InChi: | InChI=1S/C27H22F2N8O/c28-19-7-8-20-23(22(19)29)33-21(32-20)14-30-25-24-26(35-27(34-25)36-9-11-38-12-10-36)37(15-31-24)18-6-5-16-3-1-2-4-17(16)13-18/h1-8,13,15H,9-12,14H2,(H,32,33)(H,30,34,35) | | Definition date: | 2019-04-11 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | ~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine |
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| | K0E | | | Name: | ~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine | | Formula: | C23 H19 F3 N8 O | | SMILES: | Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6 | | InChi: | InChI=1S/C23H19F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32) | | Definition date: | 2019-04-11 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | ~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine |
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| | KDZ | | | Name: | (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid | | Formula: | C16 H16 B O5 S | | SMILES: | OC(=O)c1cccc2C[CH](SCc3ccccc3)[B+](O)(O)Oc12 | | InChi: | InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q+1/t14-/m0/s1 | | Definition date: | 2019-05-14 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid |
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| | KL8 | | | Name: | (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid | | Formula: | C16 H16 B O5 S | | SMILES: | OC(=O)c1cccc2C[CH](SCc3ccccc3)[B+](O)(O)Oc12 | | InChi: | InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q+1/t14-/m1/s1 | | Definition date: | 2019-06-04 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid |
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| | L5E | | | Name: | [(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium | | Formula: | C11 H14 Br2 N O2 | | SMILES: | [NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O | | InChi: | InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1 | | Definition date: | 2019-07-22 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | [(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium |
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| | LWA | | | Name: | (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide | | Formula: | C12 H14 N2 O3 | | SMILES: | NC(=O)c1ccc(NC(=O)[CH]2CCCO2)cc1 | | InChi: | InChI=1S/C12H14N2O3/c13-11(15)8-3-5-9(6-4-8)14-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,13,15)(H,14,16)/t10-/m0/s1 | | Definition date: | 2019-03-15 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide |
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| | M3A | | | Name: | 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide | | Formula: | C16 H13 N7 O | | SMILES: | c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3 | | InChi: | InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22) | | Definition date: | 2019-03-19 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide |
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| | M3J | | | Name: | 6-bromo-N~2~-phenylquinazoline-2,4-diamine | | Formula: | C14 H11 Br N4 | | SMILES: | c3cc(Nc2nc1ccc(Br)cc1c(N)n2)ccc3 | | InChi: | InChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19) | | Definition date: | 2019-03-20 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 6-bromo-N~2~-phenylquinazoline-2,4-diamine |
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| | M3Y | | | Name: | 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide | | Formula: | C15 H15 N7 O3 S | | SMILES: | c3c(ccc(Nc2nc(N)n(C(Nc1ccccc1)=O)n2)c3)S(N)(=O)=O | | InChi: | InChI=1S/C15H15N7O3S/c16-13-20-14(18-11-6-8-12(9-7-11)26(17,24)25)21-22(13)15(23)19-10-4-2-1-3-5-10/h1-9H,(H,19,23)(H2,17,24,25)(H3,16,18,20,21) | | Definition date: | 2019-03-21 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide |
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| | M4G | | | Name: | [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid | | Formula: | C17 H17 N7 O6 S | | SMILES: | O(c3ccc(NC(n1nc(nc1N)Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O | | InChi: | InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23) | | Definition date: | 2019-03-21 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid |
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| | M4P | | | Name: | [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid | | Formula: | C18 H15 N7 O4 | | SMILES: | OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O | | InChi: | InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24) | | Definition date: | 2019-03-22 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid |
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| | M57 | | | Name: | 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid | | Formula: | C19 H16 N8 O6 S | | SMILES: | OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc4ccc(cc4)S(N)(=O)=O)=O | | InChi: | InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26) | | Definition date: | 2019-03-25 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid |
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| | NWT | | | Name: | N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide | | Formula: | C39 H52 F2 N6 O8 | | SMILES: | CCCCC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4CCCCN4C(=O)[CH]5CCCN5C2=O | | InChi: | InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t23-,24+,28+,29+,30+,31+,32+/m1/s1 | | Definition date: | 2020-01-06 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 |
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| | PQJ | | | Name: | fos-choline-14 | | Formula: | C19 H43 N O4 P | | SMILES: | CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C | | InChi: | InChI=1S/C19H43NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-23-25(21,22)24-19-17-20(2,3)4/h5-19H2,1-4H3,(H,21,22) | | Synonyms: | tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate | | Definition date: | 2019-08-21 | | Last modified: | 2020-03-20 | | Release date: | 2020-03-25 | | Identifier: | tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate |
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