introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a thymidine 5'-monophosphate. It is a conjugate base of a dTMP. It is a conjugate acid of a dTMP(2-).
IUPAC name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring1][O-1]
InChI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-1/t6-,7+,8+/m0/s1
Topological polar surface area: 149.0
XLogP: -2.9
The molecule is a phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide.
IUPAC name: (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CS)C(O)=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][=Branch1][N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H41N7O14S3/c27-11(24(42)43)1-4-17(34)30-15(9-49)22(40)32-13(26(46)47)3-6-19(36)31-16(10-50)23(41)33-12(25(44)45)2-5-18(35)29-14(8-48)21(39)28-7-20(37)38/h11-16,48-50H,1-10,27H2,(H,28,39)(H,29,35)(H,30,34)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,42,43)(H,44,45)(H,46,47)/t11-,12-,13-,14-,15-,16-/m0/s1
Topological polar surface area: 353.0
XLogP: -6.7
The molecule is a member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a member of furans, an enol and a cyclic ketone. It is a conjugate acid of a 4-hydroxy-2,5-dimethylfuran-3-olate.
IUPAC name: 4-hydroxy-2,5-dimethylfuran-3-one
SMILES: CC1=C(O)C(=O)C(C)O1
SELFIES: [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][Branch2]
InChI: InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
Topological polar surface area: 46.5
XLogP: 0.7
The molecule is a retinoid that consists of all-trans-retinol having a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a retinoid and a diol. It derives from an all-trans-retinol.
IUPAC name: 3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1O
SELFIES: [C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
Topological polar surface area: 40.5
XLogP: 4.3
The molecule is an acetate ester and a tertiary amino compound. It has a role as an opioid analgesic and a mu-opioid receptor antagonist.
IUPAC name: [(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
SMILES: CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
SELFIES: [C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1
Topological polar surface area: 29.5
XLogP: 4.3
The molecule is an organophosphate oxoanion obtained by removal of three protons from CMP-5'-phosphonoformic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a CMP-5'-phosphonoformic acid.
IUPAC name: [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]formate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])C(=O)[O-])[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][=Branch1][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C][Branch1][C][O-1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-3/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 247.0
XLogP: -3.7
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4-dienoic acid.
IUPAC name: (2Z,4E)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate
SMILES: CCCC(=O)/C=C/C=C(\[O-])C(=O)O
SELFIES: [C][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][\O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1/b5-3+,8-6-
Topological polar surface area: 77.4
XLogP: 1.7
The molecule is a benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties. It has a role as a flavouring agent, an insect repellent, a fragrance and a plant metabolite. It is a benzoate ester and a substituted aniline. It derives from an anthranilic acid and a butan-1-ol.
IUPAC name: butyl 2-aminobenzoate
SMILES: CCCCOC(=O)c1ccccc1N
SELFIES: [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3
Topological polar surface area: 52.3
XLogP: 3.5
The molecule is a 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. It has a role as an antineoplastic agent, an antimutagen, a protective agent, an antioxidant, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a schistosomicide drug, a neurotoxin and an angiogenesis modulating agent. It is a 1,2-dithiole and a member of pyrazines.
IUPAC name: 4-methyl-5-pyrazin-2-yldithiole-3-thione
SMILES: Cc1c(-c2cnccn2)ssc1=S
SELFIES: [C][C][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][S][C][Ring1][O][=S]
InChI: InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
Topological polar surface area: 109.0
XLogP: 1.1
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It derives from an icosa-5,9,11,14-tetraenoic acid.
IUPAC name: methyl (5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)OC)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][=N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][O][O]
InChI: InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+/t20-/m0/s1
Topological polar surface area: 55.8
XLogP: 5.6
The molecule is an aliphatic aldoxime which is substituted at the omega position by a methylsulfanediyl group and in which the oxime moiety has E configuration. It is an aliphatic aldoxime and a methyl sulfide.
IUPAC name: (NE)-N-(4-methylsulfanylbutylidene)hydroxylamine
SMILES: CSCCC/C=N/O
SELFIES: [C][S][C][C][C][/C][=N][/O]
InChI: InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+
Topological polar surface area: 57.9
XLogP: 0.9
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.
IUPAC name: (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-14,21-dihydroxydocosa-4,7,10,12,16,19-hexaenoic acid
SMILES: C[C@H](O)/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m0/s1
Topological polar surface area: 77.8
XLogP: 3.8
The molecule is a tricyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.
IUPAC name: (2aS,4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene
SMILES: CC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)CC[C@@H]12
SELFIES: [C][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C@@][Branch1][C][C][C][C][C@@H1][Ring1][=C][Ring1][Branch1]
InChI: InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
Topological polar surface area: 0.0
XLogP: 4.7
The molecule is an ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. It has a role as an antimicrobial agent, a bacterial metabolite, an antifungal agrochemical, an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor and an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. It is a conjugate acid of a validamycin A.
IUPAC name: [(1S,2S,3R,4R,5R)-2,3-dihydroxy-5-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium
SMILES: OCC1=C[C@H]([NH2+][C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C][=C][C@H1][Branch2][Ring2][#Branch2][NH2+1][C@H1][C][C@H1][Branch1][Ring1][C][O][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][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
Topological polar surface area: 258.0
XLogP: -6.3
The molecule is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has a role as a Papio hamadryas metabolite. It is a phosphatidylcholine O-32:0 and a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/t39-/m1/s1
Topological polar surface area: 94.1
XLogP: 13.8
The molecule is a proanthocyanidin consisting of (+)-catechin and (-)-epigallocatechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-catechin and a (-)-epigallocatechin.
IUPAC name: (2R,3R)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C][Ring1][S]
InChI: InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1
Topological polar surface area: 241.0
XLogP: 2.0
The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
IUPAC name: [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([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][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1
Topological polar surface area: 146.0
XLogP: 5.3
The molecule is a non-proteinogenic L-alpha-amino acid that is the (3S)-hydroxy-derivative of L-asparagine. It is a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (3S)-3-hydroxy-L-asparagine zwitterion.
IUPAC name: (2S,3S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid
SMILES: N=C(O)[C@@H](O)[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1
Topological polar surface area: 127.0
XLogP: -5.1
The molecule is a calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator, an agrochemical and a gibberellin biosynthesis inhibitor. It contains a prohexadione(2-).
IUPAC name: calcium;4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILES: CCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O.[Ca+2]
SELFIES: [C][C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch2][=O].[Ca+2]
InChI: InChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,11H,2-4H2,1H3,(H,14,15);/q;+2/p-2
Topological polar surface area: 97.3
The molecule is 1,3-Benzothiazole substituted at the 2-position with a sulfanyl group. It has a role as a carcinogenic agent and a metabolite. It is a member of benzothiazoles and an aryl thiol.
IUPAC name: 3H-1,3-benzothiazole-2-thione
SMILES: Sc1nc2ccccc2s1
SELFIES: [S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
InChI: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Topological polar surface area: 69.4
XLogP: 2.4
The molecule is a 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3. It has a role as a human metabolite. It derives from a valeric acid.
IUPAC name: 2-methyl-3-oxopentanoic acid
SMILES: CCC(=O)C(C)C(=O)O
SELFIES: [C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Topological polar surface area: 54.4
XLogP: 0.7
The molecule is a DiHETE that is 5-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a 5-HETE. It is a conjugate acid of a 5,20-DiHETE(1-).
IUPAC name: (6E,8Z,11Z,14Z)-5,20-dihydroxyicosa-6,8,11,14-tetraenoic acid
SMILES: O=C(O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,15-12+
Topological polar surface area: 77.8
XLogP: 3.7
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxooctanedioic acid. It is a conjugate acid of a 3-oxooctanedioyl-CoA(5-).
IUPAC name: 8-[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]ethylsulfanyl]-6,8-dioxooctanoic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H46N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-15,17,22-24,28,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 443.0
XLogP: -5.6
The molecule is a member of the class of benzamides that is N-(2-nitrophenyl)benzamide substituted by a chloro group at position 2 and a piperidin-1-ylsulfonyl group at position 5. It is a member of benzamides, a C-nitro compound, a sulfonamide, a member of piperidines and a member of monochlorobenzenes.
IUPAC name: 2-chloro-N-(2-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
SMILES: O=[N+]([O-])c1ccccc1N=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl]
InChI: InChI=1S/C18H18ClN3O5S/c19-15-9-8-13(28(26,27)21-10-4-1-5-11-21)12-14(15)18(23)20-16-6-2-3-7-17(16)22(24)25/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,23)
Topological polar surface area: 121.0
XLogP: 3.8
The molecule is a differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a dichlorobenzene, a differentiation-inducing factor, a monomethoxybenzene and a member of resorcinols.
IUPAC name: 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
SMILES: CCCCC(=O)c1c(O)c(Cl)c(OC)c(Cl)c1O
SELFIES: [C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O]
InChI: InChI=1S/C12H14Cl2O4/c1-3-4-5-6(15)7-10(16)8(13)12(18-2)9(14)11(7)17/h16-17H,3-5H2,1-2H3
Topological polar surface area: 66.8
XLogP: 4.0
The molecule is an amino disaccharide that consists of 6-sulfated N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide.
IUPAC name: [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][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][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C14H25NO17S2/c1-4(17)15-7-9(19)11(6(29-13(7)21)3-28-33(22,23)24)31-14-10(20)12(32-34(25,26)27)8(18)5(2-16)30-14/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1
Topological polar surface area: 302.0
XLogP: -5.5
The molecule is an icosanoid anion that is the conjugate base of 5,20-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5,20-DiHETE.
IUPAC name: (6E,8Z,11Z,14Z)-5,20-dihydroxyicosa-6,8,11,14-tetraenoate
SMILES: O=C([O-])CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,15-12+
Topological polar surface area: 80.6
XLogP: 4.3
The molecule is an organosulfonate oxoanion resulting from the deprotonation of the sulfonic acid moiety of glutaurine zwitterion. The major species at pH 7.3. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate base of a glutaurine zwitterion.
IUPAC name: (2S)-2-azaniumyl-5-oxo-5-(2-sulfonatoethylamino)pentanoate
SMILES: N[C@@H](CCC([O-])=NCCS(=O)(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/p-1/t5-/m0/s1
Topological polar surface area: 162.0
XLogP: -4.3