introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a long-chain alkane that is tridecane substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a tridecane.
IUPAC name: 2-methyltridecane
SMILES: CCCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3
Topological polar surface area: 0.0
XLogP: 7.5
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a pentacosanoate. It is a conjugate base of a 2-hydroxypentacosanoic acid.
IUPAC name: 2-hydroxypentacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(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][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C25H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(27)28/h24,26H,2-23H2,1H3,(H,27,28)/p-1
Topological polar surface area: 60.4
XLogP: 11.9
The molecule is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole.
IUPAC name: 7-(bromomethyl)-1,2,6-trimethylpyrazolo[1,2-a]pyrazole-3,5-dione
SMILES: Cc1c(C)n2c(CBr)c(C)c(=O)n2c1=O
SELFIES: [C][C][=C][Branch1][C][C][N][C][Branch1][Ring1][C][Br][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Ring1][=N][=O]
InChI: InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3
Topological polar surface area: 40.6
XLogP: 1.4
The molecule is a HEPE obtained by hydroxylation at position 19 of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 19-HEPE(1-).
IUPAC name: (5Z,8Z,11Z,14Z,17Z)-19-hydroxyicosa-5,8,11,14,17-pentaenoic acid
SMILES: CC(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][Branch1][C][O][/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/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-,17-15-
Topological polar surface area: 57.5
XLogP: 4.3
The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a dicarboxylic acid, a lignan, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CC(2-). It is an enantiomer of a (-)-DCA-CC.
IUPAC name: (2S,3S)-5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
SMILES: COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2C(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][S][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@@H1][Ring1][S][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m0/s1
Topological polar surface area: 123.0
XLogP: 2.2
The molecule is a rhodamine 6G compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It is an organic chloride salt, a xanthene dye, a dicarboxylic acid monoester and an ethyl ester. It derives from a rhodamine 6G.
IUPAC name: [9-(5-carboxy-2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;chloride
SMILES: CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3cc(C(=O)O)ccc3C(=O)OCC)c-2cc1C.Cl
SELFIES: [C][C][N][=C][C][=C][O][C][=C][C][Branch1][Ring2][N][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][C].[Cl]
InChI: InChI=1S/C29H30N2O5.ClH/c1-6-30-23-14-25-21(11-16(23)4)27(22-12-17(5)24(31-7-2)15-26(22)36-25)20-13-18(28(32)33)9-10-19(20)29(34)35-8-3;/h9-15,30H,6-8H2,1-5H3,(H,32,33);1H
Topological polar surface area: 98.8
The molecule is an isoquinoline alkaloid that is the N-methyl derivative of 5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline. It is an isoquinoline alkaloid fundamental parent, an aporphine alkaloid and a tertiary amino compound.
IUPAC name: 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILES: CN1CCc2cccc3c2C1Cc1ccccc1-3
SELFIES: [C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3
Topological polar surface area: 3.2
XLogP: 3.0
The molecule is an N-acylhexadecasphinganine in which the acyl group is specified as palmitoyl (hexadecanoyl). It is a N-acylhexadecasphinganine and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
IUPAC name: N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1
Topological polar surface area: 69.6
XLogP: 12.3
The molecule is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent.
IUPAC name: (1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C@@H1][Branch1][C][O][C][=C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][Ring1][S]
InChI: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
Topological polar surface area: 41.9
XLogP: 1.8
The molecule is a dipeptide composed of L-leucine and L-arginine joined by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-arginine.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H25N5O3/c1-7(2)6-8(13)10(18)17-9(11(19)20)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t8-,9-/m0/s1
Topological polar surface area: 157.0
XLogP: -4.0
The molecule is a member of the class of quinolones that is 2-methylquinolin-4(1H)-one in which the hydrogen at position 3 is replaced by a 4-[4-(trifluoromethoxy)phenoxy]phenyl group. A potent inhibitor of Toxoplasma gondii growth. It has a role as an antiparasitic agent. It is a quinolone, an aromatic ether and an organofluorine compound.
IUPAC name: 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILES: Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
SELFIES: [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C23H16F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h2-13H,1H3,(H,27,28)
Topological polar surface area: 47.6
XLogP: 6.3
The molecule is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has a role as a plant metabolite and an anxiolytic drug. It is a flavone C-glycoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
IUPAC name: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
SMILES: COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][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][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/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1
Topological polar surface area: 245.0
XLogP: -1.1
The molecule is a disaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a disaccharide derivative.
IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILES: CC(O)=N[C@H]1[C@@H](OCCCN=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)CCCC[C@@H]2SC[C@@H]3N=C(O)N[C@@H]32)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch1][=Branch1][O][C][C][C][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C44H78N6O20S/c1-27(53)47-36-39(58)38(57)30(24-51)68-43(36)70-41-31(25-52)69-42(37(40(41)59)48-28(2)54)67-11-5-9-45-34(56)8-12-61-14-16-63-18-20-65-22-23-66-21-19-64-17-15-62-13-10-46-33(55)7-4-3-6-32-35-29(26-71-32)49-44(60)50-35/h29-32,35-43,51-52,57-59H,3-26H2,1-2H3,(H,45,56)(H,46,55)(H,47,53)(H,48,54)(H2,49,50,60)/t29-,30+,31+,32-,35-,36+,37+,38-,39+,40+,41-,42-,43+/m0/s1
Topological polar surface area: 376.0
XLogP: -5.6
The molecule is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phospho groups of 1-stearoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoylglycerone 3-phosphate.
IUPAC name: (3-octadecanoyloxy-2-oxopropyl) phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([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][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)/p-2
Topological polar surface area: 116.0
XLogP: 6.4
The molecule is a sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a methionine.
IUPAC name: 2-amino-4-methylsulfanylbutanoate
SMILES: CSCCC(N)C(=O)[O-]
SELFIES: [C][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1
Topological polar surface area: 91.4
XLogP: -1.2
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2E,19Z,22Z,25Z,28Z)-tetratriaconta-2,19,22,25,28-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC/C=C/C(=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][C][C][C][C][C][C][C][C][C][/C][=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/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4-7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 400.0
XLogP: 8.0
The molecule is a beta-bitter acid(1-) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a colupulone.
IUPAC name: 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate
SMILES: CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][O-1]
InChI: InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1
Topological polar surface area: 77.4
XLogP: 6.6
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has a role as a plant metabolite. It is a dimethoxyflavanone and a dihydroxyflavanone. It derives from a flavanone.
IUPAC name: 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES: COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(OC)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3
Topological polar surface area: 85.2
XLogP: 2.9
The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by methyl groups at positions 3 and 4.
IUPAC name: 4,5-dimethyl-1H-pyrazole
SMILES: Cc1c[nH]nc1C
SELFIES: [C][C][=C][NH1][N][=C][Ring1][Branch1][C]
InChI: InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)
Topological polar surface area: 28.7
XLogP: 1.0
The molecule is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin.
IUPAC name: (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-ol
SMILES: COC(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/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)OC
SELFIES: [C][O][C][Branch1][C][C][Branch1][C][C][C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C]
InChI: InChI=1S/C42H60O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32,40,43H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
Topological polar surface area: 38.7
XLogP: 12.8
The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a carbobicyclic compound and a sesquiterpene.
IUPAC name: (1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
SMILES: C=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@H1][Branch1][C][C][C][=C][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
Topological polar surface area: 0.0
XLogP: 4.6
The molecule is a carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-phosphonooxypyruvic acid.
IUPAC name: 2-oxo-3-phosphonatooxypropanoate
SMILES: O=C([O-])C(=O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3
Topological polar surface area: 130.0
XLogP: -1.6
The molecule is a butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.
IUPAC name: 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-nitrobenzenesulfonate
SMILES: CC(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CC(C)(C)OC1=O
SELFIES: [C][C][Branch2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C14H17NO7S/c1-9(12-8-14(2,3)21-13(12)16)22-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,9,12H,8H2,1-3H3
Topological polar surface area: 124.0
XLogP: 2.1
The molecule is a 4-thiouridin 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
IUPAC name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILES: O=c1nc(S)ccn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][S][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/p-2/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 187.0
XLogP: -3.2
The molecule is a phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. It is a member of phenols and a monomethoxybenzene. It derives from a bisphenol A.
IUPAC name: 4-[2-(4-methoxyphenyl)propan-2-yl]phenol
SMILES: COc1ccc(C(C)(C)c2ccc(O)cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C16H18O2/c1-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18-3)11-7-13/h4-11,17H,1-3H3
Topological polar surface area: 29.5
XLogP: 3.6
The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a dibenzoazepine and a tertiary amino compound. It derives from an imipramine.
IUPAC name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
SMILES: CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
SELFIES: [C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
Topological polar surface area: 6.5
XLogP: 5.8
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-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] (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriaconta-16,19,22,25,28,31-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC[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][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][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/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-44,48-50,54,63,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t43-,44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 409.0
XLogP: 5.7