 | | U4I | | Name: | N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide | | Formula: | C19 H21 F2 N3 O4 S | | SMILES: | O=S(=O)(N(C)CC(=O)Nc1cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F | | InChi: | InChI=1S/C19H21F2N3O4S/c1-12-7-14(19(20)21)9-17(8-12)29(27,28)24(3)11-18(26)23-16-6-4-5-15(10-16)22-13(2)25/h4-10,19H,11H2,1-3H3,(H,22,25)(H,23,26) | | Definition date: | 2023-08-30 | | Last modified: | 2023-12-29 | | Release date: | 2024-01-03 | | Identifier: | N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide |
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 | | SVO | | Name: | 4-(dimethylamino)-~{N}-nitro-benzenesulfonamide | | Formula: | C8 H11 N3 O4 S | | SMILES: | CN(C)c1ccc(cc1)[S](=O)(=O)N[N+]([O-])=O | | InChi: | InChI=1S/C8H11N3O4S/c1-10(2)7-3-5-8(6-4-7)16(14,15)9-11(12)13/h3-6,9H,1-2H3 | | Definition date: | 2022-12-19 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | 4-(dimethylamino)-~{N}-nitro-benzenesulfonamide |
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 | | J6U | | Name: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide | | Formula: | C38 H37 F2 N7 O8 S2 | | SMILES: | O=S(=O)(N1CCOCC1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F)cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1 | | InChi: | InChI=1S/C38H37F2N7O8S2/c39-26-19-25(20-27(40)22-26)21-34(42-35(48)23-44-13-14-46(24-36(44)49)57(53,54)30-9-5-28(41)6-10-30)37-43-33-4-2-1-3-32(33)38(50)47(37)29-7-11-31(12-8-29)56(51,52)45-15-17-55-18-16-45/h1-12,19-20,22,34H,13-18,21,23-24,41H2,(H,42,48) | | Definition date: | 2023-08-07 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide |
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 | | K3L | | Name: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide | | Formula: | C35 H32 F2 N6 O6 S | | SMILES: | O=S(=O)(c1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2cc(F)cc(F)c2)C2=Nc3ccccc3C(=O)N2c2ccc(OC)cc2)CC1 | | InChi: | InChI=1S/C35H32F2N6O6S/c1-49-27-10-8-26(9-11-27)43-34(40-30-5-3-2-4-29(30)35(43)46)31(18-22-16-23(36)19-24(37)17-22)39-32(44)20-41-14-15-42(21-33(41)45)50(47,48)28-12-6-25(38)7-13-28/h2-13,16-17,19,31H,14-15,18,20-21,38H2,1H3,(H,39,44)/t31-/m1/s1 | | Definition date: | 2023-08-10 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide |
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 | | V1O | | Name: | 5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol | | Formula: | C17 H19 Br N2 O4 | | SMILES: | COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2 | | InChi: | InChI=1S/C17H19BrN2O4/c1-22-15-5-4-11(8-14(15)21)19-20-12-9-16(23-2)13(6-7-18)17(10-12)24-3/h4-5,8-10,21H,6-7H2,1-3H3 | | Definition date: | 2023-02-20 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol |
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 | | WRW | | Name: | 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid | | Formula: | C27 H18 O6 | | SMILES: | OC(=O)c1ccc(cc1)c2cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)=O | | InChi: | InChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33) | | Synonyms: | 1,3,5-Tris(4-carboxyphenyl)benzene | | Definition date: | 2023-10-16 | | Last modified: | 2023-12-01 | | Release date: | 2023-12-06 | | Identifier: | 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid |
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 | | JIR | | Name: | 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile | | Formula: | C14 H11 Cl N6 | | SMILES: | CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12 | | InChi: | InChI=1S/C14H11ClN6/c1-17-12-11-13(20-14(15)19-12)21(8-18-11)7-10-4-2-3-9(5-10)6-16/h2-5,8H,7H2,1H3,(H,17,19,20) | | Definition date: | 2023-08-07 | | Last modified: | 2023-12-01 | | Release date: | 2023-12-06 | | Identifier: | 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile |
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 | | UO6 | | Name: | 4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid | | Formula: | C14 H14 N3 O12 P S2 | | SMILES: | Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O | | InChi: | InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+ | | Synonyms: | Ppads | | Definition date: | 2023-06-10 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 4-[(~{E})-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid |
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 | | VLF | | Name: | 4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide | | Formula: | C17 H19 N O4 S | | SMILES: | Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)C(=O)CO | | InChi: | InChI=1S/C17H19NO4S/c1-13-7-9-15(10-8-13)23(21,22)18-16(17(20)12-19)11-14-5-3-2-4-6-14/h2-10,16,18-19H,11-12H2,1H3/t16-/m0/s1 | | Definition date: | 2023-03-15 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide |
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 | | QKO | | Name: | 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea | | Formula: | C16 H18 N6 O4 S2 | | SMILES: | N[S](=O)(=O)c1ccc(NC(=S)N[CH]2CCN(C2)c3cccc(n3)[N+]([O-])=O)cc1 | | InChi: | InChI=1S/C16H18N6O4S2/c17-28(25,26)13-6-4-11(5-7-13)18-16(27)19-12-8-9-21(10-12)14-2-1-3-15(20-14)22(23)24/h1-7,12H,8-10H2,(H2,17,25,26)(H2,18,19,27)/t12-/m1/s1 | | Synonyms: | (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide | | Definition date: | 2022-11-08 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea |
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 | | QTI | | Name: | 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide | | Formula: | C21 H22 F N3 O4 S3 | | SMILES: | N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F | | InChi: | InChI=1S/C21H22FN3O4S3/c22-20-7-2-1-6-19(20)21-9-8-16(30-21)15-24-10-12-25(13-11-24)32(28,29)18-5-3-4-17(14-18)31(23,26)27/h1-9,14H,10-13,15H2,(H2,23,26,27) | | Definition date: | 2022-11-14 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide |
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 | | QY3 | | Name: | 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide | | Formula: | C21 H23 F N4 O4 S3 | | SMILES: | Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F | | InChi: | InChI=1S/C21H23FN4O4S3/c22-18-4-2-1-3-17(18)20-8-5-15(31-20)14-25-9-11-26(12-10-25)33(29,30)16-6-7-19(23)21(13-16)32(24,27)28/h1-8,13H,9-12,14,23H2,(H2,24,27,28) | | Definition date: | 2022-11-16 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide |
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 | | QMU | | Name: | Bretazenil | | Formula: | C19 H20 Br N3 O3 | | SMILES: | CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[CH]4c12 | | InChi: | InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1 | | Synonyms: | ~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate | | Definition date: | 2022-11-09 | | Last modified: | 2023-11-10 | | Release date: | 2023-11-15 | | Identifier: | ~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate |
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 | | USC | | Name: | 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid | | Formula: | C9 H9 N O6 S | | SMILES: | O=S(=O)(Nc1cc(cc(c1)C(=O)O)C(=O)O)C | | InChi: | InChI=1S/C9H9NO6S/c1-17(15,16)10-7-3-5(8(11)12)2-6(4-7)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14) | | Definition date: | 2011-12-08 | | Last modified: | 2023-11-03 | | Release date: | 2013-01-11 | | Identifier: | 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid |
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 | | VQ0 | | Name: | 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile | | Formula: | C19 H12 Cl3 N3 O4 | | SMILES: | N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)NC1=O | | InChi: | InChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27) | | Definition date: | 2023-09-15 | | Last modified: | 2023-11-03 | | Release date: | 2023-11-08 | | Identifier: | 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile |
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 | | ZSC | | Name: | 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid | | Formula: | C10 H11 N O6 S | | SMILES: | O=S(=O)(N(c1cc(cc(c1)C(=O)O)C(=O)O)C)C | | InChi: | InChI=1S/C10H11NO6S/c1-11(18(2,16)17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15) | | Definition date: | 2011-12-08 | | Last modified: | 2023-11-03 | | Release date: | 2012-11-16 | | Identifier: | 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid |
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 | | VVE | | Name: | 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile | | Formula: | C25 H19 Cl2 N3 O4 | | SMILES: | N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1c2ccccc2N(C(=O)CC)C1=O | | InChi: | InChI=1S/C25H19Cl2N3O4/c1-2-24(31)30-21-6-4-3-5-20(21)29(25(30)32)9-10-33-23-14-17(26)7-8-22(23)34-19-12-16(15-28)11-18(27)13-19/h3-8,11-14H,2,9-10H2,1H3 | | Definition date: | 2023-09-19 | | Last modified: | 2023-11-03 | | Release date: | 2023-11-08 | | Identifier: | 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile |
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 | | XY1 | | Name: | 4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid | | Formula: | C15 H15 N3 O3 | | SMILES: | O=C(O)c2ccc(/N=N/c1cc(ccc1O)CCN)cc2 | | InChi: | InChI=1S/C15H15N3O3/c16-8-7-10-1-6-14(19)13(9-10)18-17-12-4-2-11(3-5-12)15(20)21/h1-6,9,19H,7-8,16H2,(H,20,21)/b18-17+ | | Synonyms: | 4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid | | Definition date: | 2013-03-12 | | Last modified: | 2023-11-03 | | Release date: | 2014-03-26 | | Identifier: | 4-{(E)-[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl}benzoic acid |
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 | | BBS | | Name: | 4-TERT-BUTYLBENZENESULFONIC ACID | | Formula: | C10 H14 O3 S | | SMILES: | O=S(=O)(O)c1ccc(cc1)C(C)(C)C | | InChi: | InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13) | | Definition date: | 2000-03-31 | | Last modified: | 2023-11-03 | | Identifier: | 4-tert-butylbenzenesulfonic acid |
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 | | BET | | Name: | TRIMETHYL GLYCINE | | Formula: | C5 H12 N O2 | | SMILES: | O=C(O)C[N+](C)(C)C | | InChi: | InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1 | | Definition date: | 1999-07-08 | | Last modified: | 2023-11-03 | | Identifier: | carboxy-N,N,N-trimethylmethanaminium |
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 | | BF6 | | Name: | [(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid | | Formula: | C20 H17 N3 O4 | | SMILES: | C(=C1N=C(CN)N(CC(O)=O)C1=O)c3ccc(C(c2ccccc2)=O)cc3 | | InChi: | InChI=1S/C20H17N3O4/c21-11-17-22-16(20(27)23(17)12-18(24)25)10-13-6-8-15(9-7-13)19(26)14-4-2-1-3-5-14/h1-10H,11-12,21H2,(H,24,25)/b16-10- | | Synonyms: | PEPTIDE DERIVED CHROMOPHORE | | Definition date: | 2018-12-20 | | Last modified: | 2023-11-03 | | Release date: | 2019-01-30 | | Identifier: | [(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
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 | | BF9 | | Name: | [(4Z)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid | | Formula: | C22 H21 N3 O5 | | SMILES: | c1ccccc1C(c3ccc(C=C2C(N(C(C(C(O)C)N)=N2)CC(=O)O)=O)cc3)=O | | InChi: | InChI=1S/C22H21N3O5/c1-13(26)19(23)21-24-17(22(30)25(21)12-18(27)28)11-14-7-9-16(10-8-14)20(29)15-5-3-2-4-6-15/h2-11,13,19,26H,12,23H2,1H3,(H,27,28)/b17-11-/t13-,19-/m0/s1 | | Synonyms: | PEPTIDE DERIVED CHROMOPHORE | | Definition date: | 2018-12-19 | | Last modified: | 2023-11-03 | | Release date: | 2019-01-30 | | Identifier: | [(4Z)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
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 | | LKI | | Name: | 3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide | | Formula: | C12 H11 Cl N2 O2 S | | SMILES: | O=S(=O)(Nc1cnccc1C)c1cccc(Cl)c1 | | InChi: | InChI=1S/C12H11ClN2O2S/c1-9-5-6-14-8-12(9)15-18(16,17)11-4-2-3-10(13)7-11/h2-8,15H,1H3 | | Definition date: | 2023-08-15 | | Last modified: | 2023-11-03 | | Release date: | 2023-11-08 | | Identifier: | 3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide |
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 | | LQU | | Name: | 3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile | | Formula: | C18 H16 N2 O | | SMILES: | N#Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O | | InChi: | InChI=1S/C18H16N2O/c1-13(21)20-11-16-6-2-3-8-17(16)18(12-20)15-7-4-5-14(9-15)10-19/h2-9,18H,11-12H2,1H3/t18-/m1/s1 | | Definition date: | 2023-08-15 | | Last modified: | 2023-11-03 | | Release date: | 2023-11-08 | | Identifier: | 3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile |
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 | | MN2 | | Name: | 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE | | Formula: | C11 H17 N2 O2 | | SMILES: | O=C(O)CCNCc1ccc(cc1)C[NH3+] | | InChi: | InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1 | | Definition date: | 1999-07-08 | | Last modified: | 2023-11-03 | | Identifier: | (4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium |
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