introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,4,5,6-tetrakisphosphate.
IUPAC name: [(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1
Topological polar surface area: 330.0
XLogP: -8.7
The molecule is an organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indolmycin.
IUPAC name: [(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-4-oxo-1,3-oxazolidin-2-ylidene]-methylazanium
SMILES: C[NH+]=C1N=C(O)[C@H]([C@H](C)c2c[nH]c3ccccc23)O1
SELFIES: [C][NH1+1][=C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][Ring1][P]
InChI: InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/p+1/t8-,12+/m1/s1
Topological polar surface area: 68.1
XLogP: 2.2
The molecule is a member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ureas, a member of indoles and a member of 1,2-thiazoles.
IUPAC name: 1-(1-methylindol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea
SMILES: Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1
SELFIES: [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=C][N][Ring1][Branch1][C][=C][Ring1][#Branch2][S][N][=Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H14N4OS/c1-9-7-13(20-17-9)16-14(19)15-11-3-4-12-10(8-11)5-6-18(12)2/h3-8H,1-2H3,(H2,15,16,19)
Topological polar surface area: 87.2
XLogP: 2.4
The molecule is a C-nitro compound in which the nitro group is substituted into the 4-position of benzohydrazide. It derives from a benzohydrazide.
IUPAC name: 4-nitrobenzohydrazide
SMILES: NNC(=O)c1ccc([N+](=O)[O-])cc1
SELFIES: [N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)
Topological polar surface area: 101.0
XLogP: 0.3
The molecule is the dihydrochloride salt of betazole. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a hydrochloride and a member of pyrazoles. It contains a betazole.
IUPAC name: 2-(1H-pyrazol-5-yl)ethanamine;dihydrochloride
SMILES: Cl.Cl.NCCc1cc[nH]n1
SELFIES: [Cl].[Cl].[N][C][C][C][C][=C][NH1][N][=Ring1][Branch1]
InChI: InChI=1S/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H
Topological polar surface area: 54.7
The molecule is a N-alkylpiperazine that is piperazine substituted by a methyl and a 2-aminoethyl group at the N atoms respectively. It has a role as a human metabolite.
IUPAC name: 2-(4-methylpiperazin-1-yl)ethanamine
SMILES: CN1CCN(CCN)CC1
SELFIES: [C][N][C][C][N][Branch1][Ring2][C][C][N][C][C][Ring1][=Branch2]
InChI: InChI=1S/C7H17N3/c1-9-4-6-10(3-2-8)7-5-9/h2-8H2,1H3
Topological polar surface area: 32.5
XLogP: -0.9
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
IUPAC name: (1R,4R,8R,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11-diene-2,5,20-trione
SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C(O)[C@]23C(=O)C[C@H]2C(=O)C(O)=C(C)[C@@H]2[C@@H](C)C/C=C/[C@H]3[C@@H]1O
SELFIES: [C][=C][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][C][=Branch1][C][=O][C][C@H1][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][C][C][C@@H1][Ring1][Branch2][C@@H1][Branch1][C][C][C][/C][=C][/C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-16,21-22,24,26-28,33,36-37H,3,8,12-13H2,1-2,4H3,(H,34,39)/b10-7+/t15-,16+,21+,22-,24-,26-,27-,28+,32+/m0/s1
Topological polar surface area: 120.0
XLogP: 3.1
The molecule is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
IUPAC name: 5-hydroxy-9-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one
SMILES: COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc(O)c4c(=O)cc(C)oc4c3c1OC)c(O)c1c(=O)cc(C)oc12
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][Branch2][Ring2][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=Ring1][Branch2][C][Ring1][=N][=C][Ring2][Ring1][Ring1][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=Ring1][Branch2][Ring2][Ring2][Ring1]
InChI: InChI=1S/C32H26O10/c1-13-7-18(33)26-20(35)9-15-10-21(38-4)28(30(40-6)23(15)31(26)41-13)25-17-11-16(37-3)12-22(39-5)24(17)32-27(29(25)36)19(34)8-14(2)42-32/h7-12,35-36H,1-6H3
Topological polar surface area: 130.0
XLogP: 6.3
The molecule is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an acetate ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.
IUPAC name: [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
SMILES: CC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][N][C]
InChI: InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25-,26-,27-,28-/m0/s1
Topological polar surface area: 107.0
XLogP: 3.7
The molecule is a dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material.
IUPAC name: 2-[(E)-3-(4-tert-butylphenyl)-2-methylprop-2-enylidene]propanedinitrile
SMILES: C/C(C=C(C#N)C#N)=C\c1ccc(C(C)(C)C)cc1
SELFIES: [C][/C][Branch1][=Branch2][C][=C][Branch1][Ring1][C][#N][C][#N][=C][\C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9+
Topological polar surface area: 47.6
XLogP: 4.9
The molecule is a monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite.
IUPAC name: 4-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol
SMILES: COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H20O4/c1-20-14-8-7-13(16(19)11-14)5-3-4-12-6-9-15(18)17(10-12)21-2/h6-11,18-19H,3-5H2,1-2H3
Topological polar surface area: 58.9
XLogP: 3.9
The molecule is a tripeptide composed of L-glutamic acid, L-alanine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamic acid and a L-tryptophan.
IUPAC name: (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)[C@@H](N)CCC(=O)O)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H24N4O6/c1-10(22-18(27)13(20)6-7-16(24)25)17(26)23-15(19(28)29)8-11-9-21-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,21H,6-8,20H2,1H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/t10-,13-,15-/m0/s1
Topological polar surface area: 175.0
XLogP: -3.0
The molecule is the L-enantiomer of lombricine. It is an enantiomer of a D-lombricine. It is a tautomer of a L-lombricine dizwitterion.
IUPAC name: (2S)-2-amino-3-[2-(diaminomethylideneamino)ethoxy-hydroxyphosphoryl]oxypropanoic acid
SMILES: N=C(N)NCCOP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
Topological polar surface area: 184.0
XLogP: -6.2
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxopentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-acetamidopentanoic acid.
IUPAC name: 5-acetamidopentanoate
SMILES: CC([O-])=NCCCCC(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1
Topological polar surface area: 69.2
XLogP: 0.4
The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent, a laxative and a plant metabolite. It derives from an emodin anthrone. It is a conjugate acid of an emodin(1-).
IUPAC name: 1,3,8-trihydroxy-6-methylanthracene-9,10-dione
SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
Topological polar surface area: 94.8
XLogP: 2.7
The molecule is a tetrapeptide composed of L-cysteine, L-methionine, L-threonine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-methionine, a L-threonine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CSCC[C@H](N=C(O)[C@@H](N)CS)C(O)=N[C@H](C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
SELFIES: [C][S][C][C][C@H1][Branch1][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][S][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C21H32N4O7S2/c1-11(26)17(25-19(29)15(7-8-34-2)23-18(28)14(22)10-33)20(30)24-16(21(31)32)9-12-3-5-13(27)6-4-12/h3-6,11,14-17,26-27,33H,7-10,22H2,1-2H3,(H,23,28)(H,24,30)(H,25,29)(H,31,32)/t11-,14+,15+,16+,17+/m1/s1
Topological polar surface area: 217.0
XLogP: -3.2
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an organochlorine compound and a tertiary alcohol.
IUPAC name: [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-[(2S)-2-[(2S)-2-methylbutanoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
SMILES: CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)CC[C@]2(O)CCl)C1=CC(=O)OC1
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][#Branch2][C][C@@][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][C@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][C@][Ring2][Ring1][C][Branch1][C][O][C][Cl][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C34H51ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h14,19-21,25-27,29,41H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
Topological polar surface area: 152.0
XLogP: 4.7
The molecule is the stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen.
IUPAC name: oxidane
SMILES: [17OH2]
SELFIES: [17OH2]
InChI: InChI=1S/H2O/h1H2/i1+1
Topological polar surface area: 1.0
XLogP: -0.5
The molecule is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anthelminthic drug, an EC 3.1.1.8 (cholinesterase) inhibitor, an antibacterial agent and an antifungal agent. It is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide and an organochlorine acaricide.
IUPAC name: 2,2-dichloroethenyl dimethyl phosphate
SMILES: COP(=O)(OC)OC=C(Cl)Cl
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=C][Branch1][C][Cl][Cl]
InChI: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
Topological polar surface area: 44.8
XLogP: 1.4
The molecule is a monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position. It derives from a hydride of a p-menthane.
IUPAC name: 1-methylidene-4-propan-2-ylcyclohexane
SMILES: C=C1CCC(C(C)C)CC1
SELFIES: [C][=C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h8,10H,3-7H2,1-2H3
Topological polar surface area: 0.0
XLogP: 3.7
The molecule is an ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine.
IUPAC name: (2-hydroxy-2-phenylethyl)azanium
SMILES: [NH3+]CC(O)c1ccccc1
SELFIES: [NH3+1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1
Topological polar surface area: 47.9
XLogP: 0.1
The molecule is a beta-diketone and an oxo dicarboxylic acid. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-maleylacetoacetate. It is a tautomer of a (2Z,4E)-4-hydroxy-6-oxoocta-2,4-dienedioic acid.
IUPAC name: (Z)-4,6-dioxooct-2-enedioic acid
SMILES: O=C(O)/C=C\C(=O)CC(=O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-
Topological polar surface area: 109.0
XLogP: -0.7
The molecule is an oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment. It has a role as an antibacterial agent and a Penicillium metabolite. It is an organochlorine compound, a member of 1-benzofurans, an oxaspiro compound, an antibiotic antifungal drug and a benzofuran antifungal drug.
IUPAC name: (2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILES: COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O]
InChI: InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
Topological polar surface area: 71.1
XLogP: 2.2
The molecule is a tetrahydrofurandione that is succinic anhydride substituted by a methyl group at position 3. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. It derives from a succinic anhydride.
IUPAC name: 3-methyloxolane-2,5-dione
SMILES: CC1CC(=O)OC1=O
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3
Topological polar surface area: 43.4
XLogP: 0.1
The molecule is a 3beta-sterol and a 14alpha-methyl steroid. It has a role as a mouse metabolite. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (3S,4S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)C(C)C
SELFIES: [C][=C][Branch2][Ring2][#C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@][Ring1][#Branch2][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring1][=Branch2][C][C][Ring1][P][C][Branch1][C][C][C]
InChI: InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1
Topological polar surface area: 20.2
XLogP: 9.0
The molecule is the conjugate base of (S)-3-fluorolactic acid. It is an organofluorine compound and a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a (S)-3-fluorolactic acid.
IUPAC name: (2S)-3-fluoro-2-hydroxypropanoate
SMILES: O=C([O-])[C@H](O)CF
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][F]
InChI: InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1
Topological polar surface area: 60.4
XLogP: 0.2
The molecule is an anionic fluorescent dye derived from 4-amino-1,8-naphthalimide. It has a role as a fluorochrome. It derives from a 4-amino-1,8-naphthalimide.
IUPAC name: 6-amino-2-(hydrazinecarbonyl)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonate
SMILES: NN=C([O-])N1C(=O)c2cc(S(=O)(=O)[O-])cc3c(N)c(S(=O)(=O)O)cc(c23)C1=O
SELFIES: [N][N][=C][Branch1][C][O-1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=Branch1][#Branch1][=C][Ring2][Ring1][Ring1][Ring1][O][C][Ring2][Ring1][#Branch1][=O]
InChI: InChI=1S/C13H10N4O9S2/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26)/p-2
Topological polar surface area: 250.0
XLogP: -3.5
The molecule is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2R,3R)-2-hydroxy-3-methylpentanoic acid.
IUPAC name: (2R,3R)-2-hydroxy-3-methylpentanoate
SMILES: CC[C@@H](C)[C@@H](O)C(=O)[O-]
SELFIES: [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1
Topological polar surface area: 60.4
XLogP: 1.5
The molecule is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal.
IUPAC name: 2-methylbutanal
SMILES: CCC(C)C=O
SELFIES: [C][C][C][Branch1][C][C][C][=O]
InChI: InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
Topological polar surface area: 17.1
XLogP: 1.1
The molecule is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent, an antimalarial and a marine metabolite. It is an alkaloid, a carboxylic ester, a member of guanidines, an organic heteropentacyclic compound, a secondary alcohol, a spiro compound, a primary amino compound and a monocarboxylic acid amide.
SMILES: CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1
SELFIES: [C][C][C@H1][C][=C][C][C][C@@][Branch2][=Branch1][=N][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][N][C][C@@H1][Branch1][C][O][C][C][N][C@][Branch1][O][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch1][N][C][=Branch1][Branch1][=N][Ring2][Ring2][S][N][Ring2][Ring2][#C][Ring2][Ring2][N][O][Ring2][Branch1][#Branch1]
InChI: InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37+,38+,39-,41-,44+,45-/m1/s1
Topological polar surface area: 165.0
XLogP: 6.9
The molecule is an thia-alkylglucosinolic acid that is propylglucosinolic acid in which a hydrogen attached to the terminal carbon of the propyl group has been replaced by a methylsulfanediyl group. It is a thia-alkylglucosinolic acid and an organic sulfide. It derives from a propylglucosinolic acid. It is a conjugate acid of a glucoiberverin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-methylsulfanyl-N-sulfooxybutanimidothioate
SMILES: CSCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][S][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 225.0
XLogP: -0.9