introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of an icosanoate.
IUPAC name: icosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
Topological polar surface area: 37.3
XLogP: 8.5
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an ether.
IUPAC name: (5R,9R,10R,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CO[C@H](C=C(C)C)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][C@H1][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22+,23-,24-,26-,29+,30-,31+/m0/s1
Topological polar surface area: 26.3
XLogP: 8.1
The molecule is a glycine derivative that is the diester obtained by formal condensation of the carboxy groups of N-oxalylglycine with two molecules of methanol. It has a role as a neuroprotective agent and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a glycine derivative, a methyl ester and a secondary carboxamide. It derives from a N-oxalylglycine.
IUPAC name: methyl 2-[(2-methoxy-2-oxoethyl)amino]-2-oxoacetate
SMILES: COC(=O)CNC(=O)C(=O)OC
SELFIES: [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C6H9NO5/c1-11-4(8)3-7-5(9)6(10)12-2/h3H2,1-2H3,(H,7,9)
Topological polar surface area: 81.7
XLogP: -0.3
The molecule is a monocarboxylic acid amide obtained by the formal condensation of cyclohexanecarboxylic acid with the amino group of 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine. It has been shown to exhibit antifungal activity. It has a role as an antifungal agent. It is a member of 1,3-thiazoles, a member of naphthalenes and a monocarboxylic acid amide. It derives from a cyclohexanecarboxylic acid.
IUPAC name: N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILES: OC(=Nc1ncc(Cc2cccc3ccccc23)s1)C1CCCCC1
SELFIES: [O][C][=Branch2][Ring1][#Branch2][=N][C][=N][C][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][S][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C21H22N2OS/c24-20(16-8-2-1-3-9-16)23-21-22-14-18(25-21)13-17-11-6-10-15-7-4-5-12-19(15)17/h4-7,10-12,14,16H,1-3,8-9,13H2,(H,22,23,24)
Topological polar surface area: 70.2
XLogP: 5.8
The molecule is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is an organoiodine compound and a member of 3-nitrophenols.
IUPAC name: 3-iodo-5-nitrophenol
SMILES: O=[N+]([O-])c1cc(O)cc(I)c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][I][=C][Ring1][Branch2]
InChI: InChI=1S/C6H4INO3/c7-4-1-5(8(10)11)3-6(9)2-4/h1-3,9H
Topological polar surface area: 66.0
XLogP: 2.0
The molecule is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids. It is a quinolizidine alkaloid, a tertiary amine and a delta-lactam. It is a conjugate base of a lupanine(1+). It derives from a hydride of a sparteine.
IUPAC name: (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
SMILES: O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3
SELFIES: [O][=C][C][C][C][C@@H1][C@H1][C][C@@H1][Branch1][#Branch1][C][N][Ring1][#Branch2][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][N]
InChI: InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1
Topological polar surface area: 23.6
XLogP: 1.6
The molecule is a pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops. It has a role as a herbicide and a synthetic auxin. It is an aminopyridine, a pyridinemonocarboxylic acid, a chloropyridine and an organochlorine pesticide. It derives from a picolinic acid.
IUPAC name: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid
SMILES: Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
SELFIES: [N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][Cl]
InChI: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
Topological polar surface area: 76.2
XLogP: 2.2
The molecule is an organic cation that is the conjugate acid of demethylmacrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a demethylmacrocin.
IUPAC name: [(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C@@H1][Ring2][Ring2][S][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1
Topological polar surface area: 262.0
XLogP: -0.1
The molecule is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.
IUPAC name: 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate
SMILES: CNC(CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)O
SELFIES: [C][N][C][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1
Topological polar surface area: 153.0
XLogP: -4.4
The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist.
IUPAC name: 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
SMILES: CCCC(C)C1(CC)C(O)=NC(=O)N=C1O
SELFIES: [C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
Topological polar surface area: 75.3
XLogP: 2.1
The molecule is a ketotetrose phosphate that is L-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 4-phosphate(2-). It is an enantiomer of a D-erythrulose 4-phosphate.
IUPAC name: [(2S)-2,4-dihydroxy-3-oxobutyl] dihydrogen phosphate
SMILES: O=C(CO)[C@@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m0/s1
Topological polar surface area: 124.0
XLogP: -3.1
The molecule is an alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.
IUPAC name: 2,2-dimethylpentanedioic acid
SMILES: CC(C)(CCC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
Topological polar surface area: 74.6
XLogP: 0.7
The molecule is a diterpene alkaloid with formula C35H49NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a benzoate ester and an aromatic ether. It derives from a hydride of an aconitane.
IUPAC name: [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1
SELFIES: [C][C][N][C][C@][Branch1][Ring2][C][O][C][C][C][C@H1][Branch1][Ring1][O][C][C@][C][Ring1][=N][C@H1][Branch1][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][S][Ring1][#Branch1][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring2][Ring1][Ring1][C@@H1][Ring1][=N][C@H1][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1
Topological polar surface area: 102.0
XLogP: 3.3
The molecule is a dipeptide consisting of L-asparagine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
IUPAC name: (2S)-5-amino-2-[[(2S)-4-amino-2-(2,4-dinitroanilino)-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@H](CC(=N)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H18N6O9/c16-12(22)4-3-9(15(25)26)19-14(24)10(6-13(17)23)18-8-2-1-7(20(27)28)5-11(8)21(29)30/h1-2,5,9-10,18H,3-4,6H2,(H2,16,22)(H2,17,23)(H,19,24)(H,25,26)/t9-,10-/m0/s1
Topological polar surface area: 256.0
XLogP: -0.8
The molecule is a member of the class of catechols that is benzene-1,2-diol substituted by a methoxy group at position 5 and a 3-(3,4-dimethoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii. It has a role as a plant metabolite. It is a member of catechols and a dimethoxybenzene.
IUPAC name: 4-[3-(3,4-dimethoxyphenyl)propyl]-5-methoxybenzene-1,2-diol
SMILES: COc1cc(O)c(O)cc1CCCc1ccc(OC)c(OC)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C18H22O5/c1-21-16-8-7-12(9-18(16)23-3)5-4-6-13-10-14(19)15(20)11-17(13)22-2/h7-11,19-20H,4-6H2,1-3H3
Topological polar surface area: 68.2
XLogP: 3.9
The molecule is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydro-L-gulonic acid.
IUPAC name: (2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoate
SMILES: O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1
Topological polar surface area: 138.0
XLogP: -2.2
The molecule is the enol tautomer of isocyanuric acid. It has a role as a xenobiotic. It is a member of 1,3,5-triazines and a heteroaryl hydroxy compound. It is a tautomer of an isocyanuric acid.
IUPAC name: 1,3,5-triazinane-2,4,6-trione
SMILES: Oc1nc(O)nc(O)n1
SELFIES: [O][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
Topological polar surface area: 87.3
XLogP: -1.2
The molecule is a germacrane sesquiterpenoid found Tanacetum vulgare that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14 and in which the hydroxy group at position 1 has epimerised from alpha- to beta-. It has a role as a metabolite. It is a gamma-lactone, a germacrane sesquiterpenoid, a diol and an organic heterobicyclic compound.
IUPAC name: (3aS,4R,5E,9R,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
SMILES: C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C][=Branch1][C][=C][C@H1][Branch1][C][O][C][C][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1
Topological polar surface area: 66.8
XLogP: 0.8
The molecule is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
IUPAC name: 2-nitrobenzaldehyde
SMILES: O=Cc1ccccc1[N+](=O)[O-]
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
Topological polar surface area: 62.9
XLogP: 1.7
The molecule is the S-phytanoyl derivative of coenzyme A. It derives from a coenzyme A and a phytanic acid. It is a conjugate acid of a phytanoyl-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] 3,7,11,15-tetramethylhexadecanethioate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)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][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][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/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 389.0
XLogP: 2.9
The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a methyl group at position 8 and hydroxy groups at positions 5, 7 and 2'. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 2'-hydroxyisoflavones, a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.
IUPAC name: 5,7-dihydroxy-3-(2-hydroxyphenyl)-6-methoxy-8-methylchromen-4-one
SMILES: COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O
SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C17H14O6/c1-8-13(19)17(22-2)15(21)12-14(20)10(7-23-16(8)12)9-5-3-4-6-11(9)18/h3-7,18-19,21H,1-2H3
Topological polar surface area: 96.2
XLogP: 3.0
The molecule is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of orthoquinones.
IUPAC name: 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILES: CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O]
InChI: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
Topological polar surface area: 43.4
XLogP: 2.2
The molecule is a limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a salannin.
IUPAC name: [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][O][C@@][Branch1][C][C][C][O][C@H1][C@H1][O][C@@H1][C][C@@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][=C][Ring1][O][C@@][Ring1][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C@][Ring2][Ring1][#C][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=N]
InChI: InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1
Topological polar surface area: 104.0
XLogP: 3.4
The molecule is 2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a muscle relaxant. It is a benzothiadiazole and a member of imidazoles.
IUPAC name: 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILES: Clc1ccc2nsnc2c1NC1=NCCN1
SELFIES: [Cl][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)
Topological polar surface area: 90.4
XLogP: 1.1
The molecule is a retinoid that is retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a human metabolite. It is a member of glucuronic acids and a retinoid. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 1-O-(all-trans-retinoyl)-beta-D-glucuronate.
IUPAC name: (2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring2][#Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=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][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1
Topological polar surface area: 134.0
XLogP: 4.4
The molecule is an aromatic ether that is (R)-lactic acid in which the hydroxy group at position 2 has been converted to the corresponding p-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl ether. It is the parent acid of the herbicide clodinafop-propargyl. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is a monocarboxylic acid, a member of pyridines, an aromatic ether, an organofluorine compound and an organochlorine compound.
IUPAC name: (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoic acid
SMILES: C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O
SELFIES: [C][C@@H1][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][Ring1][#C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1
Topological polar surface area: 68.6
XLogP: 3.4
The molecule is a carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer). It is a carbobicyclic compound and a sesquiterpene.
IUPAC name: (1R,4R,4aS)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,4a,5-hexahydronaphthalene
SMILES: CC1=CC[C@@H]2C(=C1)[C@@H](C(C)C)CC[C@H]2C
SELFIES: [C][C][=C][C][C@@H1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch2][C]
InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1
Topological polar surface area: 0.0
XLogP: 4.5
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as acetyl. It derives from an acetic acid.
IUPAC name: [(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C10H22NO7P/c1-9(13)18-10(7-12)8-17-19(14,15)16-6-5-11(2,3)4/h10,12H,5-8H2,1-4H3/t10-/m1/s1
Topological polar surface area: 105.0
XLogP: -1.8