introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carboxylic ester that is a modified acyl glycerol with oleyl and linoleyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from a PAP, an oleic acid and a linoleic acid.
IUPAC name: [2-anilino-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl] (Z)-octadec-9-enoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)Nc1ccccc1
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C44H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(46)48-40-42(45-41-36-32-31-33-37-41)49-44(47)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,31-33,36-37,42,45H,3-11,13,15-16,21-30,34-35,38-40H2,1-2H3/b14-12-,19-17-,20-18-
Topological polar surface area: 64.599
XLogP: 16.7
The molecule is dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-glucaric acid.
IUPAC name: (2S,3S)-2,3-dihydroxy-5-oxohexanedioate
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-1]
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-2/t2-,4-/m0/s1
Topological polar surface area: 138.0
XLogP: -0.8
The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a member of thiophenes, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide.
IUPAC name: N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2-methylpropanamide
SMILES: CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H23N5O2S/c1-16(2)23(30)24-18-7-9-19(10-8-18)27(13-17-11-12-31-15-17)22(29)14-28-21-6-4-3-5-20(21)25-26-28/h3-12,15-16H,13-14H2,1-2H3,(H,24,30)
Topological polar surface area: 108.0
XLogP: 3.7
The molecule is a multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively. It is a hexoside, an azide and a monosaccharide derivative. It derives from a D-galactopyranose.
IUPAC name: [(2R,3R,4S,5R,6S)-3-azido-5-methoxy-2-methyl-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-4-yl] benzoate
SMILES: CO[C@H]1[C@@H](OCCN=C(O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1
SELFIES: [C][O][C@H1][C@@H1][Branch2][Ring1][Ring1][O][C][C][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=N+1][=N-1][C@@H1][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C24H28N4O7/c1-16-19(27-28-25)20(35-22(29)18-11-7-4-8-12-18)21(31-2)23(34-16)32-14-13-26-24(30)33-15-17-9-5-3-6-10-17/h3-12,16,19-21,23H,13-15H2,1-2H3,(H,26,30)/t16-,19-,20+,21-,23+/m1/s1
Topological polar surface area: 107.0
XLogP: 4.0
The molecule is a 2-oxo monocarboxylic acid that is 2-oxobutyric acid which is substituted at position 3 by an indol-3-yl group. It is an indol-3-yl carboxylic acid and a 2-oxo monocarboxylic acid. It derives from a butyric acid.
IUPAC name: 3-(1H-indol-3-yl)-2-oxobutanoic acid
SMILES: CC(C(=O)C(=O)O)c1c[nH]c2ccccc12
SELFIES: [C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)
Topological polar surface area: 70.2
XLogP: 2.0
The molecule is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has a role as an agrochemical, a synthetic auxin and a phenoxy herbicide. It is an organochlorine compound, a monocarboxylic acid and an aromatic ether. It is a conjugate acid of a 4-(2,4-dichlorophenoxy)butanoate.
IUPAC name: 4-(2,4-dichlorophenoxy)butanoic acid
SMILES: O=C(O)CCCOc1ccc(Cl)cc1Cl
SELFIES: [O][=C][Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
Topological polar surface area: 46.5
XLogP: 3.5
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5E)-tetradecenoic acid. It has a role as a rat metabolite. It is an 11,12-saturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5E)-tetradecenoyl-CoA(4-).
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] (E)-tetradec-5-enethioate
SMILES: CCCCCCCC/C=C/CCCC(=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][C][C][C][C][C][C][/C][=C][/C][C][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/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11+/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: -0.3
The molecule is an organic cation obtained by protonation of the six amino groups of framycetin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a framycetin.
IUPAC name: [(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxycyclohexyl]azanium
SMILES: [NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C][C@@H1][O][C@H1][Branch2][Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@H1][Branch1][C][NH3+1][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][O][C@@H1][Ring2][Ring1][N][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
Topological polar surface area: 363.0
XLogP: -9.0
The molecule is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by an indol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a deoxyviolaceinate.
IUPAC name: 3-(2-hydroxy-1H-indol-3-yl)-5-(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
SMILES: O=C(O)c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c(O)[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][NH1][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=Ring1][=C][C][=C][Branch1][C][O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)
Topological polar surface area: 105.0
XLogP: 4.1
The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has a role as a flavouring agent. It is a triglyceride and a propanoate ester.
IUPAC name: 2,3-di(propanoyloxy)propyl propanoate
SMILES: CCC(=O)OCC(COC(=O)CC)OC(=O)CC
SELFIES: [C][C][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][C]
InChI: InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3
Topological polar surface area: 78.9
XLogP: 1.7
The molecule is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is a member of benzophenones, an aromatic ether, an organobromine compound and an aryl phenyl ketone fungicide.
IUPAC name: (3-bromo-6-methoxy-2-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
SMILES: COc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3
Topological polar surface area: 54.0
XLogP: 4.6
The molecule is a piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has a role as a plant metabolite and a teratogenic agent. It is a piperidine alkaloid, a N-acylpiperidine and a member of acetamides.
IUPAC name: 1-[5-[(2R)-piperidin-2-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILES: CC(=O)N1C=C([C@H]2CCCCN2)CCC1
SELFIES: [C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][N]
InChI: InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1
Topological polar surface area: 32.299
XLogP: 0.3
The molecule is an organic disulfide composed of two molecules of 2-{[2-(1H-indol-3-yl)ethyl]amino}ethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish. It is an organic disulfide, a member of indoles and a secondary amino compound.
IUPAC name: 2-(1H-indol-3-yl)-N-[2-[2-[2-(1H-indol-3-yl)ethylamino]ethyldisulfanyl]ethyl]ethanamine
SMILES: c1ccc2c(CCNCCSSCCNCCc3c[nH]c4ccccc34)c[nH]c2c1
SELFIES: [C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][C][S][S][C][C][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][NH1][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C24H30N4S2/c1-3-7-23-21(5-1)19(17-27-23)9-11-25-13-15-29-30-16-14-26-12-10-20-18-28-24-8-4-2-6-22(20)24/h1-8,17-18,25-28H,9-16H2
Topological polar surface area: 106.0
XLogP: 4.2
The molecule is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][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(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/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 aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an organochlorine compound, a monocarboxylic acid amide and an aromatic amide. It derives from a N-phenylacetamide.
IUPAC name: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
SMILES: CCc1cccc(CC)c1N(COC)C(=O)CCl
SELFIES: [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][C][Cl]
InChI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
Topological polar surface area: 29.5
XLogP: 3.5
The molecule is a cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. It is a cobalt-corrinoid heptacarboxylic acid and a cobyrinic acid. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a cob(II)yrinate(6-).
IUPAC name: cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4[N-][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O.[Co+2]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch1][=C][C][=C][N][=C][Branch2][Branch1][S][C][Branch1][C][C][=C][N-1][C@@][Branch1][C][C][Branch2][Ring1][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O].[Co+2]
InChI: InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
Topological polar surface area: 299.0
The molecule is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is a conjugate base of a (+)-epitaxifolin.
IUPAC name: (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
SMILES: O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15-/m0/s1
Topological polar surface area: 130.0
XLogP: 1.6
The molecule is a beta-D-glucoside that is bellidin in which a beta-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite. It is a member of xanthones and a beta-D-glucoside. It derives from a bellidin.
IUPAC name: 1,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
SMILES: O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][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][=C][Ring2][Ring1][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1
Topological polar surface area: 186.0
XLogP: 0.3
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid. It derives from a malonamic 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] 3-amino-3-oxopropanethioate
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=N)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 432.0
XLogP: -6.6
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (14R)-14-hydroxypentadecanoic acid. It is a conjugate acid of an ascr#26(1-).
IUPAC name: (14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid
SMILES: C[C@H](CCCCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C21H40O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h16-19,21-23H,3-15H2,1-2H3,(H,24,25)/t16-,17+,18-,19-,21-/m1/s1
Topological polar surface area: 96.2
XLogP: 4.8
The molecule is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-).
IUPAC name: (2S,3R,5S,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-4-oxooxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1C(=O)[C@H](O)[C@@H](C(=O)O)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Ring1][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1
Topological polar surface area: 314.0
XLogP: -6.0
The molecule is a kynurenine that has D configuration. It has a role as a human metabolite. It is a kynurenine and a D-alpha-amino acid. It is an enantiomer of a L-kynurenine.
IUPAC name: (2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
SMILES: Nc1ccccc1C(=O)C[C@@H](N)C(=O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1
Topological polar surface area: 106.0
XLogP: -2.2
The molecule is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heteropentacyclic compound, a member of phenols, a secondary alcohol, a cyclic ether, an organonitrogen heterocyclic compound, an enone, an oxo monocarboxylic acid and an aromatic ketone.
IUPAC name: 2-[12-hydroxy-3-(1-hydroxyethyl)-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-1(19),6,8,11,13(18)-pentaen-16-yl]acetic acid
SMILES: CC1OC(CC(=O)O)Cc2c1c(O)c1c3c(c4n(c23)C(C(C)O)CC4)C=CC1=O
SELFIES: [C][C][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][Branch1][C][O][=C][C][C][=Branch2][Ring1][=Branch1][=C][N][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][C][O][C][C][Ring1][=Branch2][C][=C][C][Ring1][#C][=O]
InChI: InChI=1S/C22H23NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6,9-11,14,24,28H,4-5,7-8H2,1-2H3,(H,26,27)
Topological polar surface area: 109.0
XLogP: 2.0
The molecule is a lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has a role as an epitope. It is a glycol and a lipid.
IUPAC name: (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol
SMILES: CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][C][O][C]
InChI: InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1
Topological polar surface area: 49.7
XLogP: 11.9