introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-6,9,12,15,18-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](O)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][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1
Topological polar surface area: 421.0
XLogP: 0.9
The molecule is the 3-(uracil-1-yl) derivative of L-alanine. It is a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil. It is a tautomer of a 3-(uracil-1-yl)-L-alanine zwitterion.
IUPAC name: (2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILES: N[C@@H](Cn1ccc(O)nc1=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=C][C][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
Topological polar surface area: 113.0
XLogP: -4.4
The molecule is a oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes and an oxazolidinone.
IUPAC name: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILES: CC1(C)CON(Cc2ccccc2Cl)C1=O
SELFIES: [C][C][Branch1][C][C][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O]
InChI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
Topological polar surface area: 29.5
XLogP: 2.5
The molecule is an S-substituted N-acetyl-L-cysteine arising from formal 1,4-addition of the side-chain sulfur atom to N-ethylmaleimide. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from a N-ethylsuccinimide.
IUPAC name: (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILES: CCN1C(=O)CC(SC[C@H](N=C(C)O)C(=O)O)C1=O
SELFIES: [C][C][N][C][=Branch1][C][=O][C][C][Branch1][P][S][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][Ring1][S][=O]
InChI: InChI=1S/C11H16N2O5S/c1-3-13-9(15)4-8(10(13)16)19-5-7(11(17)18)12-6(2)14/h7-8H,3-5H2,1-2H3,(H,12,14)(H,17,18)/t7-,8?/m0/s1
Topological polar surface area: 129.0
XLogP: -0.8
The molecule is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 8 and 6' and hydroxy groups at positons 5 and 2' respectively. It has a role as a plant metabolite and an anti-asthmatic drug. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a flavone.
IUPAC name: 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxychromen-4-one
SMILES: COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1
SELFIES: [C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][Ring2][Ring1][C]
InChI: InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3
Topological polar surface area: 104.0
XLogP: 2.9
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of arsonoacetic acid. It is a conjugate base of an arsonoacetic acid.
IUPAC name: 2-arsonoacetate
SMILES: O=C([O-])C[As](=O)(O)O
SELFIES: [O][=C][Branch1][C][O-1][C][As][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1
Topological polar surface area: 97.7
The molecule is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2R,5S-stereoisomer). It is an enantiomer of a (-)-menthone.
IUPAC name: (2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILES: CC(C)[C@H]1CC[C@H](C)CC1=O
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
Topological polar surface area: 17.1
XLogP: 2.7
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from an icosa-5,9,11,14-tetraenoic acid.
IUPAC name: methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)OC)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][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+
Topological polar surface area: 55.8
XLogP: 5.6
The molecule is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.
IUPAC name: 4-methoxybenzoic acid
SMILES: COc1ccc(C(=O)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
Topological polar surface area: 46.5
XLogP: 2.0
The molecule is a palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics. It has a role as a metabolite. It derives from a hexadecan-1-ol.
IUPAC name: hexadecyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
Topological polar surface area: 26.3
XLogP: 15.2
The molecule is a class I yanuthone that is yanuthone K in which a hydrogen of the pro-E methyl group at the terminus of the farnesyl substituent has been replaced by a hydroxy group. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.0 +-1.9 muM). It has a role as an antifungal agent and an Aspergillus metabolite. It is a class I yanuthone, an acetate ester and a primary alcohol. It derives from a yanuthone K.
IUPAC name: [(1R,2R,6R)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILES: CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@H]12
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][Branch1][C][C][=C][C][=Branch1][C][=O][C@][Branch2][Ring1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][O][O][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1]
InChI: InChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3/b16-8+,17-12+,18-11+/t22-,23-,24+/m1/s1
Topological polar surface area: 76.1
XLogP: 4.0
The molecule is a hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug.
IUPAC name: (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;tetrahydrate
SMILES: CCC(CC)[C@H](N=C(C)O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O.O
SELFIES: [C][C][C][Branch1][Ring1][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=N][N].[O].[O].[O].[O]
InChI: InChI=1S/C15H28N4O4.4H2O/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;;;;/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);4*1H2/t9-,10+,11+,12-,13+;;;;/m0..../s1
Topological polar surface area: 155.0
The molecule is a haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. It derives from an acetate. It is a conjugate base of a fluoroacetic acid.
IUPAC name: 2-fluoroacetate
SMILES: O=C([O-])CF
SELFIES: [O][=C][Branch1][C][O-1][C][F]
InChI: InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1
Topological polar surface area: 40.1
XLogP: 0.8
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.
IUPAC name: 2-hydroxyhexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][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][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/p-1
Topological polar surface area: 60.4
XLogP: 12.4
The molecule is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.
IUPAC name: 1-[[4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-2-ol
SMILES: Cc1ccc(C)c(N=Nc2cc(C)c(N=Nc3c(O)ccc4ccccc34)cc2C)c1
SELFIES: [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][N][=N][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][=N][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C26H24N4O/c1-16-9-10-17(2)22(13-16)27-28-23-14-19(4)24(15-18(23)3)29-30-26-21-8-6-5-7-20(21)11-12-25(26)31/h5-15,31H,1-4H3
Topological polar surface area: 69.7
XLogP: 7.8
The molecule is a lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has a role as a plant metabolite and an allelochemical. It is a lactol, a benzoxazine, an aromatic ether and a cyclic hydroxamic acid. It derives from a DIBOA.
IUPAC name: 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one
SMILES: COc1ccc2c(c1)OC(O)C(=O)N2O
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch2][O]
InChI: InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3
Topological polar surface area: 79.2
XLogP: 0.0
The molecule is a sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
IUPAC name: 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
SMILES: CC(C)=CCC[C@@H](C)C1=CC=C(C)CC1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1
Topological polar surface area: 0.0
XLogP: 4.7
The molecule is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-asparagine.
IUPAC name: (2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILES: N=C(O)C[C@H](N=C(O)[C@@H](N)CC(=N)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N4O5/c9-3(1-5(10)13)7(15)12-4(8(16)17)2-6(11)14/h3-4H,1-2,9H2,(H2,10,13)(H2,11,14)(H,12,15)(H,16,17)/t3-,4-/m0/s1
Topological polar surface area: 179.0
XLogP: -6.3
The molecule is a zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3. It is a tautomer of an ectoine.
IUPAC name: (6S)-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate
SMILES: CC1=NCC[C@@H](C(=O)O)N1
SELFIES: [C][C][=N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2]
InChI: InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
Topological polar surface area: 66.1
XLogP: -0.1
The molecule is a 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. It derives from a butyric acid and a L-methionine. It is a conjugate acid of a 4-methylthio-2-oxobutanoate.
IUPAC name: 4-methylsulfanyl-2-oxobutanoic acid
SMILES: CSCCC(=O)C(=O)O
SELFIES: [C][S][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
Topological polar surface area: 79.7
XLogP: 0.3
The molecule is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin.
IUPAC name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
Topological polar surface area: 94.4
XLogP: 3.1
The molecule is a D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre. It is a D-glucosaminide and a monosaccharide derivative. It derives from a (S)-malic acid.
IUPAC name: (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILES: N[C@H]1[C@@H](O[C@@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][S][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/t3-,4+,6+,7+,8+,10-/m0/s1
Topological polar surface area: 180.0
XLogP: -5.5
The molecule is the chloride salt of ipratropium. It is a quaternary ammonium salt and a chloride salt. It contains an ipratropium.
IUPAC name: [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;chloride
SMILES: CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Cl-]
SELFIES: [C][C][Branch1][C][C][N+1][Branch1][C][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1].[Cl-1]
InChI: InChI=1S/C20H30NO3.ClH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18?,19?,21?;
Topological polar surface area: 46.5
The molecule is a dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans and a lactol. It is a conjugate acid of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-).
IUPAC name: 2-hydroxy-2H-pyran-4,6-dicarboxylic acid
SMILES: O=C(O)C1=CC(O)OC(C(=O)O)=C1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)
Topological polar surface area: 104.0
XLogP: -0.4
The molecule is a pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate.
IUPAC name: (E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid
SMILES: O=C(O)C(=O)/C=C/c1ccccc1O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+
Topological polar surface area: 74.6
XLogP: 1.4
The molecule is a cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is an organophosphate oxoanion and a cyclic pyrimidine dinucleotide.
IUPAC name: 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc([O-])nc4=O)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][O][C@@H1][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][N][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)22-4-2-10(24)20-18(22)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H,19,23,27)(H,20,24,28)/p-2/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
Topological polar surface area: 275.0
XLogP: -6.1
The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. It has a role as a metabolite, a hepatitis C protease inhibitor, an antileishmanial agent and an antineoplastic agent. It is an enol ether and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.
IUPAC name: 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione
SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3
Topological polar surface area: 63.6
XLogP: 5.7
The molecule is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-).
IUPAC name: [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]iminomethylamino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][N][C][=N][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1
Topological polar surface area: 326.0
XLogP: -6.9
The molecule is a dichloromuconic acid in which the two chloro groups are placed at positions 2 and 3. It is a conjugate acid of a 2,3-dichloromuconate(2-).
IUPAC name: 2,3-dichlorohexa-2,4-dienedioic acid
SMILES: O=C(O)C=CC(Cl)=C(Cl)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)
Topological polar surface area: 74.6
XLogP: 1.5
The molecule is an organosulfate oxoanion resulting from deprotonation of the sulfate OH group of D-glucopyranose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucopyranose 6-sulfate.
IUPAC name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl sulfate
SMILES: O=S(=O)([O-])OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][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/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 165.0
XLogP: -3.6
The molecule is an acetylenic fatty acid that is octadecanoi acid (stearic acid) which has been doubly dehydrogenated at positions 17 and 18 to give the corresponding alkynoic acid. It has a role as a P450 inhibitor, an EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor and an EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor. It is a long-chain fatty acid, an acetylenic fatty acid, a terminal acetylenic compound and a monounsaturated fatty acid.
IUPAC name: octadec-17-ynoic acid
SMILES: C#CCCCCCCCCCCCCCCCC(=O)O
SELFIES: [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/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)
Topological polar surface area: 37.3
XLogP: 7.1
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is a tautomer of a glycine.
IUPAC name: 2-azaniumylacetate
SMILES: NCC(=O)O
SELFIES: [N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
Topological polar surface area: 67.8
XLogP: -2.8