introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of condensed ureas that is urea in which one of the amino groups has had one of the attached hydrogens replaced by a carbamoyl group and the second amino group has had one of its hydrogens replaced by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1-carboxybiuret(1-).
IUPAC name: carbamoylcarbamoylcarbamic acid
SMILES: N=C(O)N=C(O)NC(=O)O
SELFIES: [N][=C][Branch1][C][O][N][=C][Branch1][C][O][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5N3O4/c4-1(7)5-2(8)6-3(9)10/h(H,9,10)(H4,4,5,6,7,8)
Topological polar surface area: 122.0
XLogP: 0.1
The molecule is the stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur.
IUPAC name: sulfane
SMILES: [36SH2]
SELFIES: [36SH2]
InChI: InChI=1S/H2S/h1H2/i1+4
Topological polar surface area: 1.0
XLogP: 0.5
The molecule is a carbamate ester that is the N-[1-(isobutyryloxy)ethoxy]carbonyl derivative of [1-(aminomethyl)cyclohexyl]acetic acid. The prodrug for gabapentin, used for treatment of neuropathic pain and restless legs syndrome. It has a role as a prodrug, an anticonvulsant and a calcium channel blocker. It is a monocarboxylic acid, a carbamate ester, a carboxylic ester and an acetal. It derives from a gamma-aminobutyric acid and a gabapentin.
IUPAC name: 2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILES: CC(OC(=O)C(C)C)OC(O)=NCC1(CC(=O)O)CCCCC1
SELFIES: [C][C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
Topological polar surface area: 102.0
XLogP: 3.1
The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon thyrsoideum and has been shown to exhibit acaricidal activity. It has a role as a metabolite and an acaricide. It is a diterpenoid, an epoxide, an ortho ester, a terpene lactone and a benzoate ester.
IUPAC name: [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
SMILES: C[C@H]1[C@@H]2CC[C@@H]1[C@H](OC(=O)c1ccccc1)/C=C\C=C\C(=O)O[C@H]1[C@@H](C)C[C@@H]3[C@]1(O)[C@H](O)[C@@]1(CO)O[C@H]1[C@H]1[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]13O5)[C@@]4(O)[C@](C)(O)C2
SELFIES: [C][C@H1][C@@H1][C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][C][C][C@@H1][C@][Ring1][=Branch1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch1][C@H1][C@H1][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=C][C@@H1][Branch1][C][C][C@@][Ring1][#C][Ring2][Ring1][=Branch2][O][Ring1][=N][C@@][Ring1][S][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][Ring2][Branch1][=Branch2]
InChI: InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11-,18-12+/t24-,25-,26+,28+,30-,31+,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1
Topological polar surface area: 194.0
XLogP: 4.2
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.
IUPAC name: (1R,10S,11S,14R)-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-triene-4,14-diol
SMILES: CC(C)c1cc2c(cc1O)[C@]13CCC[C@](C)(CO[C@H]1O)[C@@H]3CC2
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@][C][C][C][C@][Branch1][C][C][Branch1][#Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring1][O][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H28O3/c1-12(2)14-9-13-5-6-17-19(3)7-4-8-20(17,18(22)23-11-19)15(13)10-16(14)21/h9-10,12,17-18,21-22H,4-8,11H2,1-3H3/t17-,18+,19+,20-/m0/s1
Topological polar surface area: 49.7
XLogP: 4.4
The molecule is a guaiane sesquiterpenoid that is isolated from the bark of Phyllanthus engleri, a plant native to Tanzania and Zimbabwe. It acts as a potent and specific inhibitor of renal cancer cell growth. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a cinnamate ester and a glycolate ester.
IUPAC name: [(1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate
SMILES: CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
SELFIES: [C][C][Branch1][C][C][C@@][C][C@@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][O][C@@][Branch1][C][C][Branch1][Ring2][O][Ring1][O][C@@H1][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1
Topological polar surface area: 82.1
XLogP: 4.8
The molecule is a monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle. It has a role as a fundamental metabolite and an algal metabolite. It is a tetronic acid derivative and a monophosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-), a 3-phosphoglycerate(2-) and a 3-phosphoglycerate.
IUPAC name: 2-hydroxy-3-phosphonooxypropanoic acid
SMILES: O=C(O)C(O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
Topological polar surface area: 124.0
XLogP: -2.6
The molecule is a monounsaturated fatty acid that is nonanoic acid which has undergone dehydrogenation to introduce a trans double bond at the 2-3 position. It is a medium-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-non-2-en-1-ol. It is a conjugate acid of an (E)-non-2-enoate.
IUPAC name: (E)-non-2-enoic acid
SMILES: CCCCCC/C=C/C(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+
Topological polar surface area: 37.3
XLogP: 3.2
The molecule is quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group. It is a member of quinuclidines, a tertiary amine and a secondary alcohol.
IUPAC name: 1-azabicyclo[2.2.2]octan-3-ol
SMILES: OC1CN2CCC1CC2
SELFIES: [O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2
Topological polar surface area: 23.5
XLogP: 0.2
The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-4. It has a role as an affinity label and an antimetabolite. It is a thiouridine and a nucleoside analogue.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILES: O=c1nc(S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][S][C][=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/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 134.0
XLogP: -1.4
The molecule is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.
IUPAC name: 4-(hydroxymethyl)-2-methoxyphenol
SMILES: COc1cc(CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
Topological polar surface area: 49.7
XLogP: 0.0
The molecule is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-sn-glycerol.
IUPAC name: [(2S)-2,3-dihydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.8
The molecule is a nucleobase analogue that is uracil substituted with a (1-deoxy-D-ribityl)methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It derives from a uracil.
IUPAC name: 5-[(E)-3-oxobut-1-enyl]-6-[(3S,4S,5R)-3,4,5,6-tetrahydroxyhexyl]-1H-pyrimidine-2,4-dione
SMILES: CC(=O)/C=C/c1c(O)nc(O)nc1CC[C@H](O)[C@H](O)[C@H](O)CO
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1
Topological polar surface area: 156.0
XLogP: -2.8
The molecule is the O-phospho derivative of glycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a glycolic acid. It is a conjugate acid of a 2-phosphonatoglycolate(3-) and a 2-phosphoglycolate.
IUPAC name: 2-phosphonooxyacetic acid
SMILES: O=C(O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Topological polar surface area: 104.0
XLogP: -2.0
The molecule is the D-enantiomer of phenylalaninate. It is a conjugate base of a D-phenylalanine. It is an enantiomer of a L-phenylalaninate.
IUPAC name: (2R)-2-amino-3-phenylpropanoate
SMILES: N[C@H](Cc1ccccc1)C(=O)[O-]
SELFIES: [N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1
Topological polar surface area: 66.2
XLogP: -0.9
The molecule is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxy-15-methyl-palmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion, a methyl-branched fatty acid anion and an omega-hydroxy fatty acid anion. It derives from an isoheptadecanoate. It is a conjugate base of an omega-hydroxy-15-methylpalmitic acid.
IUPAC name: 16-hydroxy-15-methylhexadecanoate
SMILES: CC(CO)CCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H34O3/c1-16(15-18)13-11-9-7-5-3-2-4-6-8-10-12-14-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/p-1
Topological polar surface area: 60.4
XLogP: 6.6
The molecule is the conjugate base of ketomycolic acid type-1 (X'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[[2-[(3S)-3-methyl-2-oxopentyl]cyclopropyl]methyl]cyclopropyl]butanoate
SMILES: CC[C@H](C)C(=O)CC1CC1CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][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/C19H32O4/c1-4-11(3)17(20)9-14-7-12(14)6-13-8-15(13)10-18(21)16(5-2)19(22)23/h11-16,18,21H,4-10H2,1-3H3,(H,22,23)/p-1/t11-,12?,13?,14?,15?,16+,18+/m0/s1
Topological polar surface area: 77.4
XLogP: 4.3
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a member of acetamides, a member of benzamides and a substituted aniline. It derives from a 1,2-phenylenediamine.
IUPAC name: 4-acetamido-N-(2-aminophenyl)benzamide
SMILES: CC(O)=Nc1ccc(C(=O)Nc2ccccc2N)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S]
InChI: InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
Topological polar surface area: 84.2
XLogP: 1.3
The molecule is the carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux. It is a carbohydrate acid derivative anion, an organosulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a fondaparinux.
IUPAC name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
SMILES: CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-]
SELFIES: [C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch2][#Branch2][#Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch2][Branch2][#Branch2][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch2][Ring2][Branch1][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring2][Ring2][P][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1
Topological polar surface area: 901.0
XLogP: -14.1
The molecule is a dithiocarbamate salt resulting from the formal reaction of ethylenebis(dithiocarbamic acid) with 2 mol eq. of ammonia. A water-soluble crystalline solid, it is a fungicide used to protect fruit, vegetable, and field crops against a wide spectrum of fungal diseases. Mixing amobam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is an ammonium salt and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate) and an ammonium.
IUPAC name: diazanium;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
SMILES: N.N.SC(S)=NCCN=C(S)S
SELFIES: [N].[N].[S][C][Branch1][C][S][=N][C][C][N][=C][Branch1][C][S][S]
InChI: InChI=1S/C4H8N2S4.2H3N/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);2*1H3
Topological polar surface area: 92.2
The molecule is a carbohydrate sulfonate that is D-quinovose (6-deoxy-D-glucose) in which one of the methyl hydrogens at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-quinovose. It is a conjugate acid of a 6-sulfo-D-quinovose(1-).
IUPAC name: [(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanesulfonic acid
SMILES: O=S(=O)(O)C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 153.0
XLogP: -3.6
The molecule is a triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phenyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It is an aryl sulfide, a member of monochlorobenzenes, a member of monofluorobenzenes, a triazolopyridazine, a methyl ester and a thiocarbonyl compound.
IUPAC name: methyl 2-[2-chloro-4-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)phenyl]sulfanylacetate
SMILES: COC(=O)CSc1cc(-n2c(=O)n3n(c2=S)CCCC3)c(F)cc1Cl
SELFIES: [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][N][Branch1][Branch1][C][Ring1][=Branch1][=S][C][C][C][C][Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl]
InChI: InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-25-12-7-11(10(17)6-9(12)16)20-14(22)18-4-2-3-5-19(18)15(20)24/h6-7H,2-5,8H2,1H3
Topological polar surface area: 111.0
XLogP: 3.3
The molecule is a pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a polyphenol and a pyridoisoquinoline.
IUPAC name: (1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(O)cc21
SELFIES: [C][C][C@H1][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@@H1][N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N]
InChI: InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1
Topological polar surface area: 74.2
XLogP: 4.1
The molecule is a member of the class of xanthenes that is used as a Zn(2+)-selective fluorescent indicator. It has a role as a histological dye, a chelator and a visual indicator. It is a member of xanthenes, a cyclic ketone, an aromatic ether, a member of phenols, an organofluorine compound, a tricarboxylic acid and a substituted aniline.
IUPAC name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
SMILES: COc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc2NCC(=O)O)c1
SELFIES: [C][O][C][=C][C][=C][Branch1][S][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Branch2][Branch1][=Branch2][O][C][C][O][C][=C][C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][F][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Branch2][N][C][C][=Branch1][C][=O][O][=C][Ring2][Ring2][S]
InChI: InChI=1S/C34H28F2N2O12/c1-47-18-3-5-24(38(15-32(43)44)16-33(45)46)30(9-18)49-7-6-48-29-8-17(2-4-23(29)37-14-31(41)42)34-19-10-21(35)25(39)12-27(19)50-28-13-26(40)22(36)11-20(28)34/h2-5,8-13,37,39H,6-7,14-16H2,1H3,(H,41,42)(H,43,44)(H,45,46)
Topological polar surface area: 201.0
XLogP: 3.8
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid and an oscr#10.
IUPAC name: 9-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxynonanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch1][#C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C24H33NO7/c1-16-21(32-23(29)18-15-25-19-11-8-7-10-17(18)19)14-20(26)24(31-16)30-13-9-5-3-2-4-6-12-22(27)28/h7-8,10-11,15-16,20-21,24-26H,2-6,9,12-14H2,1H3,(H,27,28)/t16-,20+,21+,24+/m0/s1
Topological polar surface area: 118.0
XLogP: 4.0
The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]docosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [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][=N][C@@H1][Branch2][Ring1][=Branch1][C][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+,43+,44-,45+,46+/m0/s1
Topological polar surface area: 149.0
XLogP: 15.0