introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an apoptosis inducer, a tyrosine kinase inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of pyridines, a member of benzamides, an aromatic amine and a member of pyrimidines. It derives from a benzamide.
IUPAC name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N]
InChI: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
Topological polar surface area: 86.3
XLogP: 3.5
The molecule is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).
IUPAC name: (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid
SMILES: CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][O][C][=Branch1][C][=O][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@][Ring1][#C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1
Topological polar surface area: 76.1
XLogP: 1.4
The molecule is a beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][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@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.
IUPAC name: 4-amino-1H-imidazole-5-carboxamide
SMILES: N=C(O)c1nc[nH]c1N
SELFIES: [N][=C][Branch1][C][O][C][N][=C][NH1][C][=Ring1][Branch1][N]
InChI: InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
Topological polar surface area: 97.8
XLogP: -0.5
The molecule is the hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is a hydrate and a one-carbon compound. It contains a trisodium phosphonoformate.
IUPAC name: trisodium;phosphonatoformate;hexahydrate
SMILES: O.O.O.O.O.O.O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
SELFIES: [O].[O].[O].[O].[O].[O].[O][=C][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2/q;3*+1;;;;;;/p-3
Topological polar surface area: 109.0
The molecule is a beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).
IUPAC name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][#C][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C13H22O15S/c1-24-12-6(17)8(4(15)3(2-14)25-12)26-13-7(18)9(28-29(21,22)23)5(16)10(27-13)11(19)20/h3-10,12-18H,2H2,1H3,(H,19,20)(H,21,22,23)/t3-,4+,5+,6-,7-,8+,9+,10+,12-,13-/m1/s1
Topological polar surface area: 247.0
XLogP: -3.8
The molecule is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has a role as a bacterial xenobiotic metabolite. It is a 6-hydroxy monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.
IUPAC name: 6-hydroxyhexanoic acid
SMILES: O=C(O)CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][O]
InChI: InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
Topological polar surface area: 57.5
XLogP: -0.4
The molecule is a poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units. It is a poly(glycerol phosphate) macromolecule and a glycopolymer macromolecule.
IUPAC name: 2,3-dihydroxypropyl [3-phosphonooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate
SMILES: O=P(O)(O)OCC(COP(=O)(O)OCC(O)CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][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]
InChI: InChI=1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/t6?,7?,8-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 262.0
XLogP: -6.3
The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@H]45
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][O][C][C@@][Ring1][#Branch2][C@@H1][Branch1][Branch2][C][C@@H1][Ring2][Ring1][Branch1][Ring1][#C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][Ring1][#Branch2]
InChI: InChI=1S/C20H26O8/c1-7-4-9(21)15(24)18(2)8(7)5-10-20-6-27-19(3,16(25)11(22)13(18)20)14(20)12(23)17(26)28-10/h4,8,10-16,22-25H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15+,16-,18-,19-,20+/m0/s1
Topological polar surface area: 134.0
XLogP: -1.4
The molecule is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.
IUPAC name: 16-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexadecanoate
SMILES: COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][/C][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][=N][O-1]
InChI: InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+
Topological polar surface area: 95.9
XLogP: 8.5
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.
IUPAC name: (3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILES: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2CC1
SELFIES: [C][C@H1][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,15-,16-,17+,18+/m1/s1
Topological polar surface area: 80.6
XLogP: 3.5
The molecule is an arenecarboxamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has a role as an antifungal agent. It is an arenecarboxamide and an aromatic ether. It derives from a salicylamide.
IUPAC name: 2-hexoxybenzamide
SMILES: CCCCCCOc1ccccc1C(=N)O
SELFIES: [C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)
Topological polar surface area: 52.3
XLogP: 3.2
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. It is a tautomer of a Met-Ala.
IUPAC name: (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate
SMILES: CSCC[C@H](N)C(O)=N[C@@H](C)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
Topological polar surface area: 122.0
XLogP: -2.8
The molecule is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.
IUPAC name: 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
SMILES: O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 157.0
XLogP: -2.6
The molecule is a member of the class of aminoacridines that is acridine which is substituted by a methoxy group at position 2, chlorine at position 6, and a {3-[(2-chloroethyl)amino]propyl}amino group at position 9. It has a role as a mutagen. It is a member of aminoacridines, a secondary amino compound, an organochlorine compound and an aromatic ether. It is a conjugate base of an acridine half-mustard(2+).
IUPAC name: N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine
SMILES: COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCNCCCl)c2c1
SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][=Branch2][=N][C][C][C][N][C][C][Cl][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H21Cl2N3O/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)
Topological polar surface area: 46.2
XLogP: 5.2
The molecule is an iminium ion that is the cationic component of alcian yellow. It has a role as a histological dye and a fluorochrome. It is an iminium ion and a member of benzothiazoles.
IUPAC name: [dimethylamino-[[2-[4-[[4-[5-[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-6-methyl-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazol-5-yl]methylsulfanyl]methylidene]-dimethylazanium
SMILES: Cc1cc2sc(-c3ccc(N=Nc4ccc(-c5nc6cc(CSC(N(C)C)=[N+](C)C)c(C)cc6s5)cc4)cc3)nc2cc1CSC(N(C)C)=[N+](C)C
SELFIES: [C][C][=C][C][S][C][Branch2][Branch1][=N][C][=C][C][=C][Branch2][Ring2][P][N][=N][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][C][=C][C][Branch1][S][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N+1][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][S][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][P][=N][C][=Ring2][Ring2][=Branch1][C][=C][Ring2][Ring2][#Branch2][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N+1][Branch1][C][C][C]
InChI: InChI=1S/C40H46N8S4/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10/h11-22H,23-24H2,1-10H3/q+2
Topological polar surface area: 170.0
XLogP: 9.3
The molecule is a member of the class of thiazolidines that is (4R)-3-methyl-1,3-thiazolidine-4-carboxylic acid which is substituted at position 2 by a (4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A siderophore that is produced by Pseudomonas aeruginosa (via condensation of salicylic acid and two molecules of cysteine) as a mixture of two easily interconvertible diastereoisomers, pyochelin I (major) and pyochelin II (minor). The enantiomeric compounds, enant-pyochelin, are produced by Pseudomonas fluorescens. It has a role as a siderophore and a metabolite. It is a member of phenols, a monocarboxylic acid and a member of thiazolidines.
IUPAC name: (4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CN1C([C@H]2CSC(c3ccccc3O)=N2)SC[C@H]1C(=O)O
SELFIES: [C][N][C][Branch2][Ring1][Ring1][C@H1][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N][S][C][C@H1][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13?/m1/s1
Topological polar surface area: 124.0
XLogP: -0.3
The molecule is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 4'. It has a role as a plant metabolite, an antioxidant and an antineoplastic agent. It is a beta-D-glucoside, a monosaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
IUPAC name: 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch2][Ring2][Ring2][C][=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][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][S][Ring1][Branch2]
InChI: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
Topological polar surface area: 207.0
XLogP: 0.4
The molecule is a hydroxyindole that is indoxyl in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylindole, a member of acetamides, a member of hydroxyindoles and a heteroaryl hydroxy compound.
IUPAC name: 1-(3-hydroxyindol-1-yl)ethanone
SMILES: CC(=O)n1cc(O)c2ccccc21
SELFIES: [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3
Topological polar surface area: 42.2
XLogP: 1.5
The molecule is a pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it exhibits inhibitory activity against phospholipase A2 and tyrosinase. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of flavonols, a pentahydroxyflavone and a 3'-hydroxyflavonoid.
IUPAC name: 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES: CC(C)=CCc1cc(-c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2O)cc(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring2][Ring1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-18(27)21(14)28)25-24(31)23(30)20-19(32-25)11-17(26)16(22(20)29)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3
Topological polar surface area: 127.0
XLogP: 6.0
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has a role as a CB2 receptor antagonist and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of pyrazoles, a secondary carboxamide, a member of monochlorobenzenes and a bridged compound.
IUPAC name: 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
SMILES: Cc1ccc(Cn2nc(C(O)=N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Branch1][Ring2][C][N][N][=C][Branch2][Ring1][#Branch2][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][Branch2][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
Topological polar surface area: 46.9
XLogP: 7.4
The molecule is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has a role as an agrochemical and an insecticide.
IUPAC name: 2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propan-1-one
SMILES: CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)C(C)C)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3
Topological polar surface area: 77.8
XLogP: 6.0
The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.
IUPAC name: 5,6,7,8-tetramethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILES: COc1cc(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][O][C]
InChI: InChI=1S/C22H24O9/c1-24-13-10-16(26-3)15(25-2)8-11(13)14-9-12(23)17-18(27-4)20(28-5)22(30-7)21(29-6)19(17)31-14/h8-10H,1-7H3
Topological polar surface area: 90.9
XLogP: 3.0
The molecule is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral agent. It is a dinitrile, an organobromine compound, an aminopyrimidine and an aromatic ether.
IUPAC name: 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
SELFIES: [C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][C][=C][Ring1][=Branch2][O][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][Branch1][C][N][=C][Ring1][S][Br]
InChI: InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
Topological polar surface area: 121.0
XLogP: 4.5
The molecule is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/p-1/t40-,41+,42?,43-,44?,45-,46+,47+,48+,49?/m0/s1
Topological polar surface area: 250.0
XLogP: 13.0