| W5I | Name: | methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate | Formula: | C10 H13 N O4 | SMILES: | COC(=O)[CH](N)Cc1ccc(O)c(O)c1 | InChi: | InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1 | Definition date: | 2023-04-28 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate |
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| W65 | Name: | 2,2-bis(fluoranyl)-1-phenyl-ethanone | Formula: | C8 H6 F2 O | SMILES: | FC(F)C(=O)c1ccccc1 | InChi: | InChI=1S/C8H6F2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H | Definition date: | 2023-05-09 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | 2,2-bis(fluoranyl)-1-phenyl-ethanone |
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| JXF | Name: | (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid | Formula: | C16 H20 N2 O6 S | SMILES: | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2ccccc2)C(O)=O | InChi: | InChI=1S/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1 | Definition date: | 2022-08-30 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | (2~{R},4~{S})-5,5-dimethyl-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid |
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| LQO | Name: | lacosamide | Formula: | C13 H18 N2 O3 | SMILES: | CC(=O)NC(COC)C(=O)NCc1ccccc1 | InChi: | InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1 | Synonyms: | N~2~-acetyl-N-benzyl-O-methyl-D-serinamide | Definition date: | 2023-04-12 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | N~2~-acetyl-N-benzyl-O-methyl-D-serinamide |
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| M5O | Name: | (2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol | Formula: | C15 H14 O6 | SMILES: | O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3 | InChi: | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 | Synonyms: | (-)-catechin | Definition date: | 2022-07-22 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | (2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol |
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| 7TZ | Name: | N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide | Formula: | C32 H28 N6 O2 | SMILES: | CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4 | InChi: | InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-12-14-27-29(19-25)37-21(3)20(2)36-27)18-23-8-5-22(6-9-23)7-10-24-11-13-26-28(17-24)35-16-15-34-26/h5-6,8-9,11-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m0/s1 | Definition date: | 2023-03-10 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | ~{N}-[(2~{S})-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide |
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| NO6 | Name: | S-[(pyridin-2-yl)methyl]-L-cysteine | Formula: | C9 H12 N2 O2 S | SMILES: | O=C(O)C(N)CSCc1ccccn1 | InChi: | InChI=1S/C9H12N2O2S/c10-8(9(12)13)6-14-5-7-3-1-2-4-11-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1 | Definition date: | 2022-04-06 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | S-[(pyridin-2-yl)methyl]-L-cysteine |
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| NOU | Name: | (2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid | Formula: | C9 H13 N3 O2 | SMILES: | O=C(O)C(N)CCNc1ccccn1 | InChi: | InChI=1S/C9H13N3O2/c10-7(9(13)14)4-6-12-8-3-1-2-5-11-8/h1-3,5,7H,4,6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1 | Definition date: | 2022-04-07 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | (2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid |
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| NQ6 | Name: | N-(pyridin-2-yl)-L-asparagine | Formula: | C9 H11 N3 O3 | SMILES: | O=C(Nc1ccccn1)CC(N)C(=O)O | InChi: | InChI=1S/C9H11N3O3/c10-6(9(14)15)5-8(13)12-7-3-1-2-4-11-7/h1-4,6H,5,10H2,(H,14,15)(H,11,12,13)/t6-/m0/s1 | Definition date: | 2022-04-07 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | N-(pyridin-2-yl)-L-asparagine |
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| P5X | Name: | N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide | Formula: | C24 H22 Cl N3 O S | SMILES: | Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)N(C)C)sc1 | InChi: | InChI=1S/C24H22ClN3OS/c1-27(2)20-7-9-21(10-8-20)28(15-22-12-19(25)16-30-22)24(29)11-18-14-26-13-17-5-3-4-6-23(17)18/h3-10,12-14,16H,11,15H2,1-2H3 | Definition date: | 2022-05-25 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide |
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| P6I | Name: | N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide | Formula: | C23 H19 Cl N2 O S2 | SMILES: | Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(SC)cc2)sc1 | InChi: | InChI=1S/C23H19ClN2OS2/c1-28-20-8-6-19(7-9-20)26(14-21-11-18(24)15-29-21)23(27)10-17-13-25-12-16-4-2-3-5-22(16)17/h2-9,11-13,15H,10,14H2,1H3 | Definition date: | 2022-05-25 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide |
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| P6R | Name: | N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide | Formula: | C26 H25 Cl N2 O S | SMILES: | Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)C(C)(C)C)sc1 | InChi: | InChI=1S/C26H25ClN2OS/c1-26(2,3)20-8-10-22(11-9-20)29(16-23-13-21(27)17-31-23)25(30)12-19-15-28-14-18-6-4-5-7-24(18)19/h4-11,13-15,17H,12,16H2,1-3H3 | Definition date: | 2022-05-25 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide |
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| P7L | Name: | N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide | Formula: | C23 H19 Cl N2 O2 S | SMILES: | Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(OC)cc2)sc1 | InChi: | InChI=1S/C23H19ClN2O2S/c1-28-20-8-6-19(7-9-20)26(14-21-11-18(24)15-29-21)23(27)10-17-13-25-12-16-4-2-3-5-22(16)17/h2-9,11-13,15H,10,14H2,1H3 | Definition date: | 2022-05-25 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide |
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| P8A | Name: | 5-butyl-1~{H}-pyrazole-3-carboxylic acid | Formula: | C8 H12 N2 O2 | SMILES: | CCCCc1[nH]nc(c1)C(O)=O | InChi: | InChI=1S/C8H12N2O2/c1-2-3-4-6-5-7(8(11)12)10-9-6/h5H,2-4H2,1H3,(H,9,10)(H,11,12) | Definition date: | 2023-03-04 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | 5-butyl-1~{H}-pyrazole-3-carboxylic acid |
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| P9X | Name: | (5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid | Formula: | C12 H10 O4 | SMILES: | C[C]1(OC(=CC1=O)C(O)=O)c2ccccc2 | InChi: | InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)/t12-/m0/s1 | Synonyms: | Acifran | Definition date: | 2023-03-05 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | (5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid |
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| PWI | Name: | 4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine | Formula: | C18 H17 Cl2 N O | SMILES: | CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2 | InChi: | InChI=1S/C18H17Cl2NO/c1-21-10-2-3-11-22-13-15-12-17(20)8-9-18(15)14-4-6-16(19)7-5-14/h4-9,12,21H,10-11,13H2,1H3 | Definition date: | 2023-03-08 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | 4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-~{N}-methyl-but-2-yn-1-amine |
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| PXR | Name: | N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine | Formula: | C22 H27 N O2 | SMILES: | CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2 | InChi: | InChI=1S/C22H27NO2/c1-23-15-18-11-13-21(14-12-18)24-17-20-9-5-6-10-22(20)25-16-19-7-3-2-4-8-19/h2-4,6-8,10-11,13,23H,5,9,12,14-17H2,1H3 | Definition date: | 2023-03-08 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | ~{N}-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine |
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| PZ0 | Name: | 1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-N-methyl-methanamine | Formula: | C22 H22 Cl N O2 | SMILES: | CNCc1ccc(OCc2cc(Cl)ccc2OCc3ccccc3)cc1 | InChi: | InChI=1S/C22H22ClNO2/c1-24-14-17-7-10-21(11-8-17)25-16-19-13-20(23)9-12-22(19)26-15-18-5-3-2-4-6-18/h2-13,24H,14-16H2,1H3 | Definition date: | 2023-03-08 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | 1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-~{N}-methyl-methanamine |
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| 6I9 | Name: | N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide | Formula: | C23 H25 N3 O | SMILES: | CC(C)C(=O)Nc1cc2c(nc(cc2N2CCC2)c2ccc(C)cc2)cc1 | InChi: | InChI=1S/C23H25N3O/c1-15(2)23(27)24-18-9-10-20-19(13-18)22(26-11-4-12-26)14-21(25-20)17-7-5-16(3)6-8-17/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,27) | Definition date: | 2023-04-20 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide |
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| S6O | Name: | ~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide | Formula: | C23 H27 Cl N4 O2 S | SMILES: | CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)(C)Oc3ccc(Cl)cc3 | InChi: | InChI=1S/C23H27ClN4O2S/c1-23(2,30-16-10-8-15(24)9-11-16)22(29)28(4)13-12-27(3)18-6-5-7-19-17(18)14-20(31-19)21(25)26/h5-11,14H,12-13H2,1-4H3,(H3,25,26) | Definition date: | 2022-12-14 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | ~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide |
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| 22R | Name: | 2-(2-methyl-5-phenyl-1H-indole-3-yl)ethan-1-amine | Formula: | C17 H18 N2 | SMILES: | Cc1[nH]c2ccc(cc2c1CCN)c3ccccc3 | InChi: | InChI=1S/C17H18N2/c1-12-15(9-10-18)16-11-14(7-8-17(16)19-12)13-5-3-2-4-6-13/h2-8,11,19H,9-10,18H2,1H3 | Definition date: | 2022-01-26 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | 2-(2-methyl-5-phenyl-1~{H}-indol-3-yl)ethanamine |
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| HX1 | Name: | 4-butylbenzoic acid | Formula: | C11 H14 O2 | SMILES: | O=C(O)c1ccc(CCCC)cc1 | InChi: | InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13) | Definition date: | 2023-08-24 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | 4-butylbenzoic acid |
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| IFK | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | Formula: | C29 H48 O3 | SMILES: | C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 | InChi: | InChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)24-12-6-7-13-25-23(11-9-17-29(24,25)5)15-14-22-18-26(30)21(2)27(31)19-22/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b23-15+/t20-,24+,25+,26-,27-,29-/m1/s1 | Definition date: | 2023-08-01 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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| IG0 | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol | Formula: | C29 H50 O3 | SMILES: | C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH](C)[CH](O)C3 | InChi: | InChI=1S/C29H50O3/c1-20(10-8-16-28(3,4)32)24-12-6-7-13-25-23(11-9-17-29(24,25)5)15-14-22-18-26(30)21(2)27(31)19-22/h14-15,20-21,24-27,30-32H,6-13,16-19H2,1-5H3/b22-14-,23-15+/t20-,21-,24+,25+,26-,27-,29-/m1/s1 | Definition date: | 2023-08-01 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol |
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| ZWY | Name: | 17-oxoandrost-5-en-3beta-yl hydrogen sulfate | Formula: | C19 H28 O5 S | SMILES: | O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 | InChi: | InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1 | Synonyms: | Dehydroepiandrosterone sulfate | Definition date: | 2023-04-17 | Last modified: | 2023-08-22 | Release date: | 2023-06-07 | Identifier: | 17-oxo-8alpha,10alpha,13alpha,14beta-androst-5-en-3alpha-yl hydrogen sulfate |
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