introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position. It derives from a pyruvic acid.
IUPAC name: 3-[(E)-3-carboxy-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILES: O=C(O)C(=O)/C=C/c1cccc(C(=O)O)c1O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+
Topological polar surface area: 112.0
XLogP: 1.5
The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
IUPAC name: (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILES: O=C(O)/C=C/c1ccccc1C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+
Topological polar surface area: 37.3
XLogP: 2.8
The molecule is a member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It derives from a thiourea.
IUPAC name: phenylthiourea
SMILES: N=C(S)Nc1ccccc1
SELFIES: [N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
Topological polar surface area: 70.1
XLogP: 0.7
The molecule is a sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent and a drug allergen. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
IUPAC name: 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
SELFIES: [C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring1][P]
InChI: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
Topological polar surface area: 106.0
XLogP: 0.1
The molecule is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-taxifolin.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][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][C@H1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15-,17+,18-,19+,20-/m1/s1
Topological polar surface area: 186.0
XLogP: 0.0
The molecule is a steroid lactone that is a 4-norwithanolide with a 2,5-dien-1-one system isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone and a steroid lactone.
IUPAC name: (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][=C][C][=Branch1][C][=O][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][Ring2][Ring1][=C]
InChI: InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1
Topological polar surface area: 63.6
XLogP: 5.3
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and an acetate ester.
IUPAC name: [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
SMILES: CC(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]4O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C][C][C@@][Branch1][C][C][C@H1][C][=Branch2][Ring1][=Branch2][=C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@H1][Branch1][C][O][C][C@H1][Ring1][S][C][Branch1][C][C][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C32H50O5/c1-18(2)21-15-23(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,34-35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1
Topological polar surface area: 83.8
XLogP: 5.2
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-formyl-L-phenylalanine. It is a conjugate base of a N-formyl-L-phenylalanine.
IUPAC name: (2S)-2-formamido-3-phenylpropanoate
SMILES: O=C(O)[C@H](Cc1ccccc1)N=C[O-]
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][O-1]
InChI: InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/p-1/t9-/m0/s1
Topological polar surface area: 69.2
XLogP: 1.8
The molecule is an amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide. It is a member of salicylamides, a member of salicylanilides and a benzanilide fungicide.
IUPAC name: 2-hydroxy-N-phenylbenzamide
SMILES: OC(=Nc1ccccc1)c1ccccc1O
SELFIES: [O][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)
Topological polar surface area: 49.3
XLogP: 3.3
The molecule is a Good's buffer substance, pKa = 6.9 at 20 ℃. It is an ACES and an amino sulfonic acid. It is a tautomer of a 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate.
IUPAC name: 2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
SMILES: N=C(O)CNCCS(=O)(=O)O
SELFIES: [N][=C][Branch1][C][O][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
Topological polar surface area: 118.0
XLogP: -4.7
The molecule is a tripeptide composed of L-leucine, L-phenylalanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-phenylalanine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1
Topological polar surface area: 159.0
XLogP: -2.3
The molecule is the open-chain form of D-fructose. It is a keto-fructose and a D-fructose. It is an enantiomer of a keto-L-fructose.
IUPAC name: (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILES: O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1
Topological polar surface area: 118.0
XLogP: -3.2
The molecule is a 2',3'-cyclic pyrimidine nucleotide that is CMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a cytidine 5'-phosphate and a 2',3'-cyclic pyrimidine nucleotide. It derives from a cytidine 5'-monophosphate.
IUPAC name: [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl dihydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][#C][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][S][C][Branch1][C][O][=N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C9H13N3O10P2/c10-5-1-2-12(9(13)11-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H2,10,11,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.4
The molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin, a penicillin allergen and a beta-lactam antibiotic. It is a conjugate acid of an ampicillin(1-).
IUPAC name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
Topological polar surface area: 138.0
XLogP: -1.1
The molecule is the dicarboxylic acid that is 2,3,4,5-tetrahydrodipicolinic acid hydroxylated at C-4 and with configuration 2S,4S. It derives from a dipicolinic acid. It is a conjugate acid of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-).
IUPAC name: (2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid
SMILES: O=C(O)C1=N[C@H](C(=O)O)C[C@H](O)C1
SELFIES: [O][=C][Branch1][C][O][C][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][Ring1][#Branch2]
InChI: InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1
Topological polar surface area: 107.0
XLogP: -1.2
The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocylic amino hydrogens on the purine fragment are replaced by methyl groups. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a tertiary amino compound. It derives from a hydride of a 3',5'-cyclic AMP.
IUPAC name: (4aR,6R,7R,7aS)-6-[6-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
SELFIES: [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O]
InChI: InChI=1S/C12H16N5O6P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-8(18)9-6(22-12)3-21-24(19,20)23-9/h4-6,8-9,12,18H,3H2,1-2H3,(H,19,20)/t6-,8-,9-,12-/m1/s1
Topological polar surface area: 132.0
XLogP: -1.8
The molecule is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding methyl ether. It is an aromatic ether, a monocarboxylic acid amide, a nitrile and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.
IUPAC name: (E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
SMILES: CCN(CC)C(=O)/C(C#N)=C/c1cc(OC)c(O)c([N+](=O)[O-])c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]
InChI: InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+
Topological polar surface area: 119.0
XLogP: 2.5
The molecule is an O-acylcarnitine having 3-hydroxylinoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
IUPAC name: 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
Topological polar surface area: 86.7
XLogP: 5.8
The molecule is a dicarboxylic acid monoester obtained by condensation of the side-chain carboxy group of D-aspartic acid with methanol. It has a role as a bacterial metabolite. It is a D-aspartic acid derivative and a dicarboxylic acid monoester.
IUPAC name: (2R)-2-amino-4-methoxy-4-oxobutanoic acid
SMILES: COC(=O)C[C@@H](N)C(=O)O
SELFIES: [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m1/s1
Topological polar surface area: 89.6
XLogP: -2.4
The molecule is the organophosphate oxoanion that is the trianion of TDP arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TDP.
IUPAC name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Branch2][O-1]
InChI: InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1
Topological polar surface area: 221.0
XLogP: -4.9
The molecule is the conjugate base of alpha-mycolic acid type-3 (IV). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal cis C=C double bond in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(Z)-pent-2-enyl]cyclopropyl]butanoate
SMILES: CC/C=C\CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H24O3/c1-3-5-6-7-10-8-11(10)9-13(15)12(4-2)14(16)17/h5-6,10-13,15H,3-4,7-9H2,1-2H3,(H,16,17)/p-1/b6-5-/t10?,11?,12-,13-/m1/s1
Topological polar surface area: 60.4
XLogP: 3.6
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-methyl-4-(trifluoromethyl)thiazole-5-carboxylic acid with the amino group of 2,6-dibromo-4-(trifluoromethoxy)aniline. Used to control Rhizoctonia spp. diseases on rice, potatoes, maize, grass and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, an aromatic ether, an organofluorine compound, a member of 1,3-thiazoles, a dibromobenzene and an anilide fungicide.
IUPAC name: N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILES: Cc1nc(C(F)(F)F)c(C(O)=Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1
SELFIES: [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch2][Ring1][=N][C][Branch1][C][O][=N][C][=C][Branch1][C][Br][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][Br][S][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)
Topological polar surface area: 79.5
XLogP: 6.0
The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is an acetate ester, a monoterpenoid and an olefinic compound. It derives from a nerol.
IUPAC name: [(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
SMILES: CC(=O)OC/C=C(/C)CCC=C(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
Topological polar surface area: 26.3
XLogP: 3.5
The molecule is a member of the class of indoles that is 1H-indole which is substituted by a propyl group at position 3 and by a sulfomethyl group at position 5. It is a member of indoles and an organosulfonic acid.
IUPAC name: (3-propyl-1H-indol-5-yl)methanesulfonic acid
SMILES: CCCc1c[nH]c2ccc(CS(=O)(=O)O)cc12
SELFIES: [C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][=C][Ring1][O]
InChI: InChI=1S/C12H15NO3S/c1-2-3-10-7-13-12-5-4-9(6-11(10)12)8-17(14,15)16/h4-7,13H,2-3,8H2,1H3,(H,14,15,16)
Topological polar surface area: 78.5
XLogP: 1.8
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of geranyl phosphate; major species at pH 7.3. It is a conjugate base of a geranyl phosphate.
IUPAC name: [(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
SMILES: CC(C)=CCC/C(C)=C/COP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/p-2/b10-7+
Topological polar surface area: 72.4
XLogP: 1.6
The molecule is a hydrate that is the monohydrate form of glycine betaine. It has a role as a fundamental metabolite. It contains a N,N,N-trimethylglycinium.
IUPAC name: 2-(trimethylazaniumyl)acetate;hydrate
SMILES: C[N+](C)(C)CC(=O)[O-].O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[O]
InChI: InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
Topological polar surface area: 41.1