introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an Aurora kinase inhibitor and an antineoplastic agent. It is a member of oxindoles and a sulfonamide.
IUPAC name: N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc1cc3c([nH]1)CCCC3)C(=O)N2
SELFIES: [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][P][=C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P]
InChI: InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)
Topological polar surface area: 90.6
XLogP: 2.1
The molecule is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylalliin.
IUPAC name: (2R)-2-acetamido-3-[(S)-prop-2-enylsulfinyl]propanoate
SMILES: C=CC[S@](=O)C[C@H](N=C(C)[O-])C(=O)O
SELFIES: [C][=C][C][S@][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/p-1/t7-,14-/m0/s1
Topological polar surface area: 106.0
XLogP: -0.3
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-(4-fluorophenyl)octanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCc1ccc(F)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C38H66FNO9/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-31(42)34(44)30(27-48-38-37(47)36(46)35(45)32(26-41)49-38)40-33(43)21-18-15-12-13-16-19-28-22-24-29(39)25-23-28/h22-25,30-32,34-38,41-42,44-47H,2-21,26-27H2,1H3,(H,40,43)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1
Topological polar surface area: 169.0
XLogP: 7.8
The molecule is a monocarboxylic acid anion that is the conjugate base of cuevaene A, obtained by deprotonation of the carboxy group.
IUPAC name: (2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoate
SMILES: COC(=C\C(C)=C\C1CCCc2oc3ccc([O-])cc3c21)/C=C/C(=O)O
SELFIES: [C][O][C][=Branch2][Ring1][=N][=C][\C][Branch1][C][C][=C][\C][C][C][C][C][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H22O5/c1-13(11-16(25-2)7-9-20(23)24)10-14-4-3-5-19-21(14)17-12-15(22)6-8-18(17)26-19/h6-12,14,22H,3-5H2,1-2H3,(H,23,24)/p-1/b9-7+,13-10+,16-11-
Topological polar surface area: 82.7
XLogP: 5.3
The molecule is a tricarboxylic acid trianion that is the tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3. It is a tricarboxylic acid trianion and a carbohydrate acid derivative anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxylato-2-[2-[4-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c([O-])cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc2[O-])[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C@@H1][Branch2][#Branch1][Branch1][O][C][=C][C][=C][Branch2][=Branch1][#Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][S][O][Ring2][Ring2][Branch1][C][=C][Ring2][Ring2][O][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1
Topological polar surface area: 404.0
XLogP: -0.2
The molecule is a glycosylgalactose composed of alpha-D-mannopyranose and alpha-D-galactopyranose units. It has a role as a plant metabolite and a mouse metabolite.
IUPAC name: (2S,3R,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid. It is a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from an octanoyl-CoA and a 7-methyl-3-oxooctanoic acid.
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 7-methyl-3-oxooctanethioate
SMILES: CC(C)CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 406.0
XLogP: -3.6
The molecule is a polycyclic cage that is the 9-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
IUPAC name: 2,4-dihydroxy-3-[3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
SMILES: C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@H]3O
SELFIES: [C][=C][C][C@@][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][O][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch2][C][C@@H1][Ring2][Ring1][N][C][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C24H27NO7/c1-12-11-24-8-5-17(27)23(2,16(24)9-13(12)10-18(24)28)7-6-19(29)25-20-15(26)4-3-14(21(20)30)22(31)32/h3-5,8,13,16,18,26,28,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32)/t13-,16+,18-,23+,24+/m1/s1
Topological polar surface area: 144.0
XLogP: 2.1
The molecule is a linear trisaccharide derivative consisting of N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a glycoside and a trisaccharide derivative.
IUPAC name: N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](OCCCCCN)O[C@@H]3CO)[C@@H]2N=C(C)O)O[C@@H](C)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@@H1][Ring1][#C][C][O][C@@H1][Ring2][Ring1][O][N][=C][Branch1][C][C][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H49N3O15/c1-11-18(35)20(37)16(29-12(2)33)25(41-11)45-24-17(30-13(3)34)26(42-14(9-31)19(24)36)44-23-15(10-32)43-27(22(39)21(23)38)40-8-6-4-5-7-28/h11,14-27,31-32,35-39H,4-10,28H2,1-3H3,(H,29,33)(H,30,34)/t11-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-,24+,25-,26+,27-/m0/s1
Topological polar surface area: 281.0
XLogP: -5.2
The molecule is a hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group. It has a role as a cytokinin. It is a hydrocarbyladenosine and an isoprenoid.
IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolane-3,4-diol
SMILES: C=C(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][=C][Branch1][C][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
Topological polar surface area: 126.0
XLogP: 1.3
The molecule is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antiviral drug.
IUPAC name: (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILES: CC[C@H](CO)N=c1nc2c(ncn2C(C)C)c(NCc2ccccc2)[nH]1
SELFIES: [C][C][C@H1][Branch1][Ring1][C][O][N][=C][N][=C][C][Branch1][O][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Topological polar surface area: 87.9
XLogP: 3.2
The molecule is a dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. It derives from a D-glucarate(1-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(2-).
IUPAC name: (2R,3S)-2,3-dihydroxy-5-oxohexanedioate;hydron
SMILES: O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-1/t2-,4+/m0/s1
Topological polar surface area: 138.0
The molecule is a penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a pivaloyloxymethyl ester. It derives from an ampicillin.
IUPAC name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1
Topological polar surface area: 153.0
XLogP: 2.9
The molecule is an organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of a trypanothione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propylazaniumyl]butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=NCCCNCCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H]([NH3+])C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][S][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1
Topological polar surface area: 329.0
XLogP: -7.8
The molecule is an anthracycline that is aklavinone having an alpha-L-rhodosaminyl residue attached at position 4 via a glycosidic linkage. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester, a polyketide, a member of phenols and a tertiary alcohol. It derives from an aklavinone. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T zwitterion.
IUPAC name: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Ring2][Ring1][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1
Topological polar surface area: 163.0
XLogP: 3.1
The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.
IUPAC name: N,N-dimethyl-4-[(3-methylphenyl)diazenyl]aniline
SMILES: Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
SELFIES: [C][C][=C][C][=C][C][Branch2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring1][P]
InChI: InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3
Topological polar surface area: 28.0
XLogP: 4.6
The molecule is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/t25-/m1/s1
Topological polar surface area: 119.0
XLogP: 8.6
The molecule is a cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-).
IUPAC name: [[(1R,10S,11R,12R,14R)-5-amino-11,14-dihydroxy-7-oxo-13-oxa-2,4,6,9-tetrazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4-dien-12-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: N=c1nc(O)c2c([nH]1)N1[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@](O)([C@H]3O)[C@H]1N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@][Branch1][C][O][Branch1][=Branch1][C@H1][Ring2][Ring1][Ring2][O][C@H1][Ring2][Ring1][#Branch1][N][Ring2][Ring1][O]
InChI: InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t2-,4+,7-,8+,10+/m1/s1
Topological polar surface area: 292.0
XLogP: -6.6
The molecule is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-triphosphate.
IUPAC name: [[[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: N=c1nc([O-])c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])=N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1
Topological polar surface area: 304.0
XLogP: -6.9
The molecule is a non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has a role as an Escherichia coli metabolite and an immunogen. It is a L-tyrosine derivative, an O(4)-phosphotyrosine and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4)-phosphonato-L-tyrosine(2-). It is an enantiomer of an O(4)-phospho-D-tyrosine.
IUPAC name: (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
Topological polar surface area: 130.0
XLogP: -2.8
The molecule is a phenolate anion that is the conjugate base of 2',4,4',6'-tetrahydroxychalcone, obtained by deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It has a role as an anti-allergic agent, an anti-inflammatory agent and a metabolite. It is a phenolate anion, a 2',4,4',6'-tetrahydroxychalcone and a 2-acyl-4-prenylphloroglucinol(1-).
IUPAC name: 3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenolate
SMILES: O=C(/C=C/c1ccc([O-])cc1)c1c(O)cc(O)cc1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/p-1/b6-3+
Topological polar surface area: 101.0
XLogP: 3.5
The molecule is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has a role as a metabolite. It is a N-acetyl-amino acid and a tryptophan derivative. It is a conjugate acid of a N-acetyltryptophanate.
IUPAC name: 2-acetamido-3-(1H-indol-3-yl)propanoic acid
SMILES: CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
Topological polar surface area: 82.2
XLogP: 1.1
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of feruloylacetic acid. It is a conjugate acid of a feruloylacetyl-CoA(4-) and a trans-feruloylacetyl-CoA(4-).
IUPAC name: S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enethioate
SMILES: COc1cc(/C=C/C(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][=C][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][C][=C][Ring2][Branch1][=N][O]
InChI: InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b6-4+/t22-,26-,27-,28?,32-/m1/s1
Topological polar surface area: 436.0
XLogP: -4.1