introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phosphonic ester that is the monoethyl ester of phosphonic acid. A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It is a conjugate acid of a fosetyl(1-).
IUPAC name: ethoxy-hydroxy-oxophosphanium
SMILES: CCOP(=O)=[OH+]
SELFIES: [C][C][O][P][=Branch1][C][=O][=OH1+1]
InChI: InChI=1S/C2H5O3P/c1-2-5-6(3)4/h2H2,1H3/p+1
Topological polar surface area: 46.5
XLogP: 0.0
The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a dihydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin.
IUPAC name: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C][=C][C][=Branch1][C][=O][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][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
Topological polar surface area: 185.0
XLogP: 0.3
The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.
IUPAC name: [4-ethyl-3-(4-methoxyphenyl)-2,2-dimethylchromen-7-yl] acetate
SMILES: CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc21
SELFIES: [C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H24O4/c1-6-18-19-12-11-17(25-14(2)23)13-20(19)26-22(3,4)21(18)15-7-9-16(24-5)10-8-15/h7-13H,6H2,1-5H3
Topological polar surface area: 44.8
XLogP: 4.1
The molecule is a sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 17-oxo steroid. It derives from an epiandrosterone.
IUPAC name: (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][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][C@@H1][Ring2][Ring1][C][C][C][C@@H1][C@@H1][Ring2][Ring1][=Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C25H40O7/c1-24-9-7-14(31-23-22(30)21(29)20(28)18(12-26)32-23)11-13(24)3-4-15-16-5-6-19(27)25(16,2)10-8-17(15)24/h13-18,20-23,26,28-30H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,20+,21-,22+,23+,24-,25-/m0/s1
Topological polar surface area: 116.0
XLogP: 2.1
The molecule is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is a monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a sulfoacetic acid.
IUPAC name: 2-sulfonatoacetate
SMILES: O=C([O-])CS(=O)(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2
Topological polar surface area: 106.0
XLogP: -0.7
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of SN-38 carboxylic acid, obtained from the deprotonation of the carboxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a SN-38 carboxylic acid.
IUPAC name: (2S)-2-[12-ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate
SMILES: CCc1c2c(nc3ccc([O-])cc13)-c1cc([C@@](O)(CC)C(=O)O)c(CO)c(=O)n1C2
SELFIES: [C][C][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][Branch1][=C][C@@][Branch1][C][O][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring1][S][C][Ring2][Ring1][O]
InChI: InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1
Topological polar surface area: 134.0
XLogP: 1.8
The molecule is an aminopyrrolidine that is D-proline substituted by a amino group at position 5 and a methyl group at position 3. It is a pyrrolidinemonocarboxylic acid, an aminopyrrolidine, a D-proline derivative and a D-alpha-amino acid.
IUPAC name: (2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid
SMILES: C[C@@H]1C[C@H](N)N[C@H]1C(=O)O
SELFIES: [C][C@@H1][C][C@H1][Branch1][C][N][N][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1
Topological polar surface area: 75.4
XLogP: -2.7
The molecule is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antifungal agent. It is a cyclic ketone, an oxacycle, an organic heteropentacyclic compound, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.
IUPAC name: 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one
SMILES: O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=C][=C][C][=C][C][=N][C][Ring1][S][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][O][Ring1][N]
InChI: InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
Topological polar surface area: 48.4
XLogP: 3.4
The molecule is a branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino pentasaccharide.
IUPAC name: (4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]4O)O[C@H]([C@@H](O)CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2OP(=O)(O)OCCN)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch2][=N][O][C@@H1][C@@H1][Branch2][=Branch1][=Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=C][O][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@H1][Ring2][Ring1][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][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Branch1][O]
InChI: InChI=1S/C38H67N2O33P/c1-10(46)40-17-20(53)18(51)15(8-44)64-33(17)71-32-30(73-74(61,62)63-3-2-39)23(56)25(12(48)5-41)66-36(32)69-29-24(57)35(67-26-11(47)4-38(60,37(58)59)72-28(26)14(50)7-43)68-27(13(49)6-42)31(29)70-34-22(55)21(54)19(52)16(9-45)65-34/h11-36,41-45,47-57,60H,2-9,39H2,1H3,(H,40,46)(H,58,59)(H,61,62)/t11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,33-,34+,35+,36-,38?/m1/s1
Topological polar surface area: 575.0
XLogP: -15.3
The molecule is a maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It contains a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+).
IUPAC name: (Z)-but-2-enedioic acid;7-[[(E)-3-iodoprop-2-enyl]-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILES: CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1.O=C(O)/C=C\C(=O)O
SELFIES: [C][C][C][N][Branch1][Branch1][C][/C][=C][/I][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H22INO.C4H4O4/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15;5-3(6)1-2-4(7)8/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b8-3+;2-1-
Topological polar surface area: 98.1
The molecule is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine.
IUPAC name: 6-chloro-3,5-dihydroxy-1H-pyridin-2-one
SMILES: Oc1cc(O)c(Cl)nc1O
SELFIES: [O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][O]
InChI: InChI=1S/C5H4ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,8-9H,(H,7,10)
Topological polar surface area: 69.6
XLogP: 0.3
The molecule is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a resorcinol, an aromatic ether, a polyketide and a member of dihydrochalcones.
IUPAC name: 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
SMILES: COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][=C][Ring1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3
Topological polar surface area: 87.0
XLogP: 4.9
The molecule is a N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea and a member of pyrimidines.
IUPAC name: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
SMILES: COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][#C][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
Topological polar surface area: 161.0
XLogP: 0.6
The molecule is a purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has a role as an antineoplastic agent, a DNA synthesis inhibitor and a prodrug. It is a purine nucleoside, a beta-D-arabinoside and a monosaccharide derivative. It derives from a guanine and a 9-beta-D-arabinofuranosylguanine.
IUPAC name: (2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: COc1nc(=N)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][O][C][=N][C][=Branch1][C][=N][NH1][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/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1
Topological polar surface area: 149.0
XLogP: -0.7
The molecule is a dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzoazepine and a secondary amino compound.
IUPAC name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
SMILES: CNCCCN1c2ccccc2CCc2ccccc21
SELFIES: [C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
Topological polar surface area: 15.3
XLogP: 4.9
The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has a role as a plant metabolite, an animal metabolite, an antimicrobial agent and an antineoplastic agent. It is a benzoate ester, a monoterpenoid, a phenol, a monomethoxybenzene and a carbobicyclic compound. It derives from a (-)-borneol and a vanillic acid.
IUPAC name: [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
SMILES: COc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12-,15+,18+/m0/s1
Topological polar surface area: 55.8
XLogP: 4.4
The molecule is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug.
IUPAC name: 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILES: CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
SELFIES: [C][C][C][C][C][N][C][=Branch1][C][=N][N][/N][=C][/C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+
Topological polar surface area: 87.8
XLogP: 2.6
The molecule is tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (Z)-but-2-ene-1,2,3-tricarboxylic acid.
IUPAC name: (Z)-but-2-ene-1,2,3-tricarboxylate
SMILES: C/C(C(=O)[O-])=C(\CC(=O)[O-])C(=O)[O-]
SELFIES: [C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch1][\C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-
Topological polar surface area: 120.0
XLogP: 1.3
The molecule is a 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1) steroid.
IUPAC name: (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
SMILES: C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
Topological polar surface area: 34.1
XLogP: 3.6
The molecule is a limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an epoxide, a limonoid, a secondary alcohol, a tertiary alcohol and a methyl ester. It derives from a tiglic acid.
IUPAC name: dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,4R,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5O[C@@H](OC)C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][O][C@H1][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch2][Ring1][=N][C@][O][C@@][Ring1][Ring1][Branch1][C][C][C@H1][C][C@@H1][Ring1][#Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][O][C][C][C@@][Ring1][#Branch1][Ring1][O][O][C@H1][C@][Ring2][Ring2][Branch1][Branch1][#C][C][O][C@][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][S][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21-,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1
Topological polar surface area: 225.0
XLogP: -0.7
The molecule is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane.
IUPAC name: (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@][Ring1][#Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Ring1][S][Ring2][Ring1][=Branch2][F]
InChI: InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
Topological polar surface area: 94.8
XLogP: 1.7
The molecule is amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of benzophenones, a substituted aniline, an aromatic amino acid and an organobromine compound. It derives from an amfenac. It is a conjugate acid of a bromfenac(1-).
IUPAC name: 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
SMILES: Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
SELFIES: [N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
Topological polar surface area: 80.4
XLogP: 3.3
The molecule is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It derives from a hexanoic acid.
IUPAC name: 6-bromohexanoic acid
SMILES: O=C(O)CCCCCBr
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][Br]
InChI: InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
Topological polar surface area: 37.3
XLogP: 1.0
The molecule is a monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has a role as a plant metabolite.
IUPAC name: 1-methoxy-4-[(E)-prop-1-enyl]benzene
SMILES: C/C=C/c1ccc(OC)cc1
SELFIES: [C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
Topological polar surface area: 9.2
XLogP: 3.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienol 1-phosphate; major species at pH 7.3. It is a conjugate base of a valienol 1-phosphate.
IUPAC name: [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] phosphate
SMILES: O=P([O-])([O-])O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@H1][C][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H13O8P/c8-2-3-1-4(15-16(12,13)14)6(10)7(11)5(3)9/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1
Topological polar surface area: 153.0
XLogP: -4.1
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxyphenylglyoxylic acid, obtained by deprotonation of the carboxy group.
IUPAC name: 3-hydroxy-5-oxalophenolate
SMILES: O=C(O)C(=O)c1cc([O-])cc(O)c1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1
Topological polar surface area: 97.7
XLogP: 1.3