introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a diester and a member of dicarboxylic acids and O-substituted derivatives. It has a role as a bolaamphiphile. It derives from a L-ascorbic acid and a dodecanedioic acid.
IUPAC name: bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
SMILES: O=C(CCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
SELFIES: [O][=C][Branch2][Ring2][Ring1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch1][O][O][C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C24H34O14/c25-13(21-17(29)19(31)23(33)37-21)11-35-15(27)9-7-5-3-1-2-4-6-8-10-16(28)36-12-14(26)22-18(30)20(32)24(34)38-22/h13-14,21-22,25-26,29-32H,1-12H2/t13-,14-,21+,22+/m0/s1
Topological polar surface area: 227.0
XLogP: 2.2
The molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxopimelic acid; major structure at pH 7.3. It derives from a pimelate(2-). It is a conjugate base of a 2-oxopimelic acid.
IUPAC name: 2-oxoheptanedioate
SMILES: O=C([O-])CCCCC(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)/p-2
Topological polar surface area: 97.3
XLogP: 1.1
The molecule is dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a sucrose 6(F)-phosphate.
IUPAC name: [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C@@][Branch1][Ring1][C][O][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][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
Topological polar surface area: 242.0
XLogP: -5.5
The molecule is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 11-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.
IUPAC name: 2-[3-oxo-2-[(Z)-4-sulfonatooxypent-2-enyl]cyclopentyl]acetate
SMILES: CC(/C=C\CC1C(=O)CCC1CC(=O)[O-])OS(=O)(=O)[O-]
SELFIES: [C][C][Branch2][Ring1][Ring2][/C][=C][\C][C][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b3-2-
Topological polar surface area: 132.0
XLogP: 0.5
The molecule is a stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has a role as a xenobiotic metabolite and a plant metabolite.
IUPAC name: 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
SMILES: Oc1ccc(CCc2cc(O)cc(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch1][P][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
Topological polar surface area: 60.7
XLogP: 3.1
The molecule is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite.
IUPAC name: 2,4,5-trimethyl-1,3-dioxolane
SMILES: CC1OC(C)C(C)O1
SELFIES: [C][C][O][C][Branch1][C][C][C][Branch1][C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3
Topological polar surface area: 18.5
XLogP: 1.1
The molecule is an oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a 3beta-hydroxy steroid, a 2alpha-hydroxy steroid and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.
IUPAC name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C@@H1][C][C][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C@@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][O][C]
InChI: InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1
Topological polar surface area: 79.2
XLogP: 4.2
The molecule is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has R configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (S)-methocarbamol.
IUPAC name: [(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
SMILES: COc1ccccc1OC[C@@H](O)COC(=N)O
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m1/s1
Topological polar surface area: 91.0
XLogP: 0.6
The molecule is a phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2alpha position. It is a triol and a phytocassane.
IUPAC name: (1S,4aR,4bR,5R,6S,7S,8aR,10aR)-2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
SMILES: C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)[C@H](O)[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][Ring1][=N][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Ring1][#C][Ring1][O][C][C@@H1][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m1/s1
Topological polar surface area: 77.8
XLogP: 2.4
The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (15Z)-tetracosenoyl respectively. It derives from a hexadecanoic acid and a (15Z)-tetracosenoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[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][C][C][C][C][C][C][C][C][=Branch1][C][=O][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/C48H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,46H,6-19,22-45H2,1-5H3/b21-20-/t46-/m1/s1
Topological polar surface area: 111.0
XLogP: 16.9
The molecule is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an arsenate(1-) and an arsenate ion.
IUPAC name: arsoric acid
SMILES: O=[As](O)(O)O
SELFIES: [O][=As][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)
Topological polar surface area: 77.8
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2 and 8 and methoxy groups at positions 1 and 6. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
IUPAC name: 2,8-dihydroxy-1,6-dimethoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][C][=C][Ring1][=Branch2][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3
Topological polar surface area: 85.2
XLogP: 2.7
The molecule is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. It is a nucleoside analogue and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.
IUPAC name: 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILES: Nc1ncnc2c1c(C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C12H14N4O6/c13-9-6-4(12(20)21)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)22-11/h1,3,5,7-8,11,17-19H,2H2,(H,20,21)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 164.0
XLogP: -1.8
The molecule is a dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures. It has a role as an anticonvulsant and a calcium channel blocker. It is a pyrrolidinone and a dicarboximide.
IUPAC name: 3-ethyl-3-methylpyrrolidine-2,5-dione
SMILES: CCC1(C)CC(O)=NC1=O
SELFIES: [C][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)
Topological polar surface area: 46.2
XLogP: 0.4
The molecule is the phenol that is the N-methyl derivative of 4-aminophenol. It has a role as an allergen. It derives from a 4-aminophenol.
IUPAC name: 4-(methylamino)phenol
SMILES: CNc1ccc(O)cc1
SELFIES: [C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3
Topological polar surface area: 32.299
XLogP: 1.9
The molecule is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (Z)-hex-3-enoic acid. It is a cis-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-hex-3-enoic acid. It is a conjugate acid of a (Z)-hex-3-enoyl-CoA(4-).
IUPAC name: S-[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]ethyl] (Z)-hex-3-enethioate
SMILES: CC/C=C\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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5-/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.2
The molecule is a C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has a role as a fumigant insecticide, a nematicide and an antifungal agrochemical. It is a C-nitro compound, a one-carbon compound and an organochlorine compound.
IUPAC name: trichloro(nitro)methane
SMILES: O=[N+]([O-])C(Cl)(Cl)Cl
SELFIES: [O][=N+1][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/CCl3NO2/c2-1(3,4)5(6)7
Topological polar surface area: 45.8
XLogP: 2.1
The molecule is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as palmitoyl. It derives from a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-).
IUPAC name: [(2R)-3-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
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][Branch2][=Branch1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-38,73-75,80H,5-20,24,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,26-22-,27-23-,36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1
Topological polar surface area: 237.0
XLogP: 24.5
The molecule is a dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of phenols, a dibromobenzene and a hydroxynitrile. It derives from a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-oxidobenzonitrile(1-).
IUPAC name: 3,5-dibromo-4-hydroxybenzonitrile
SMILES: N#Cc1cc(Br)c(O)c(Br)c1
SELFIES: [N][#C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
Topological polar surface area: 44.0
XLogP: 3.5
The molecule is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 鈩? solid. It is a nitrotoluene, a member of monochlorobenzenes and a volatile organic compound.
IUPAC name: 1-chloro-2-methyl-3-nitrobenzene
SMILES: Cc1c(Cl)cccc1[N+](=O)[O-]
SELFIES: [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
Topological polar surface area: 45.8
XLogP: 3.1
The molecule is a member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has a role as a vitamin, a cofactor, a plant metabolite and a human metabolite.
IUPAC name: 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
SMILES: CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
SELFIES: [C][C][=C][Branch2][Ring1][=N][C][/C][=C][Branch1][C][\C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Topological polar surface area: 34.1
XLogP: 10.9
The molecule is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4, a methyl group at position 6 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an alkaloid, an organic heterobicyclic compound, an aromatic ether, a cyclic ketone, a tertiary amine and a secondary amino compound.
IUPAC name: 4-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)imidazo[4,5-d]azepin-5-one
SMILES: CN=c1nc2ccn(C)c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c-2[nH]1
SELFIES: [C][N][=C][N][=C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C17H16Br2N4O2/c1-20-17-21-13-4-5-23(2)16(24)10(14(13)22-17)6-9-7-11(18)15(25-3)12(19)8-9/h4-5,7-8H,6H2,1-3H3,(H,20,22)
Topological polar surface area: 66.3
XLogP: 2.5
The molecule is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative. It is an oligosaccharide sulfate, an amino disaccharide, a monocarboxylic acid, a member of acetamides and an enol.
IUPAC name: (2R,3R,4R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)O)=C(O)[C@H](O)[C@H]1OS(=O)(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C14H21NO18S2/c1-3(16)15-5-9(6(17)4(30-13(5)22)2-29-34(23,24)25)31-14-11(33-35(26,27)28)8(19)7(18)10(32-14)12(20)21/h4-6,8-9,11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,8+,9-,11-,13?,14-/m1/s1
Topological polar surface area: 319.0
XLogP: -4.7
The molecule is a monomethoxyflavone that is the 5-methyl ether derivative of myricitrin. Isolated from Rhododendron yedoense var poukhanense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyflavone, an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a myricitrin.
IUPAC name: 7-hydroxy-5-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES: COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c12
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Ring2][Ring1][S][=Ring2][Ring1][O]
InChI: InChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)34-21-17(28)14-12(31-2)5-9(23)6-13(14)33-20(21)8-3-10(24)16(27)11(25)4-8/h3-7,15,18-19,22-27,29-30H,1-2H3/t7-,15-,18+,19+,22-/m0/s1
Topological polar surface area: 196.0
XLogP: 0.3
The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxylinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-hydroxylinoleic acid.
IUPAC name: (9Z,12Z)-18-hydroxyoctadeca-9,12-dienoate
SMILES: O=C([O-])CCCCCCC/C=C\C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5-
Topological polar surface area: 60.4
XLogP: 5.6
The molecule is a coumarate that is the conjugate base of 2-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 2-coumaric acid.
IUPAC name: 2-[(E)-2-carboxyethenyl]phenolate
SMILES: O=C(O)/C=C/c1ccccc1[O-]
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O-1]
InChI: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+
Topological polar surface area: 60.4
XLogP: 2.1
The molecule is a trihydroxyicosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 14 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoate(1-).
IUPAC name: (5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid
SMILES: CCCCCC(O)C(O)/C=C/C(O)C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+
Topological polar surface area: 98.0
XLogP: 3.0
The molecule is an N-hydroxytetracosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (15Z)-3-hydroxytetracos-15-enoyl. It has a role as a human urinary metabolite.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxytetracos-15-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(O)CC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
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][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C47H93N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-44(50)42-47(52)48-45(43-56-57(53,54)55-41-40-49(3,4)5)46(51)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,37,39,44-46,50-51H,6-19,22-36,38,40-43H2,1-5H3,(H-,48,52,53,54)/b21-20-,39-37+/t44?,45-,46+/m0/s1
Topological polar surface area: 128.0
XLogP: 14.3
The molecule is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant.
IUPAC name: 1,5-dimethyl-2-phenylpyrazol-3-one
SMILES: Cc1cc(=O)n(-c2ccccc2)n1C
SELFIES: [C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C]
InChI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
Topological polar surface area: 23.6
XLogP: 0.4