introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a neoglucobrassicin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
SMILES: COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21
SELFIES: [C][O][N][C][=C][Branch2][Ring2][Ring1][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][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N]
InChI: InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1
Topological polar surface area: 214.0
XLogP: 0.3
The molecule is a phenol having the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified. It derives from a hydride of a stilbene.
IUPAC name: 4-[(E)-2-phenylethenyl]phenol
SMILES: Oc1ccc(/C=C/c2ccccc2)cc1
SELFIES: [O][C][=C][C][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+
Topological polar surface area: 20.2
XLogP: 4.1
The molecule is a member of the class of chalcones that is (2E)-1-(3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one substituted by hydroxy groups at position 3 and 5, a methoxy group at position 7 and geminal methyl groups at position 2. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol and an aromatic ether.
IUPAC name: (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)CC(O)C(C)(C)O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+
Topological polar surface area: 96.2
XLogP: 3.5
The molecule is an optically active form of tyrosinium having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tyrosine. It is an enantiomer of a L-tyrosinium.
IUPAC name: [(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]azanium
SMILES: [NH3+][C@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [NH3+1][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1
Topological polar surface area: 85.2
XLogP: -2.3
The molecule is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethyl-3-dehydrosphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethyl-3-dehydrosphinganine.
IUPAC name: 2-oxoheptadecylazanium
SMILES: CCCCCCCCCCCCCCCC(=O)C[NH3+]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][NH3+1]
InChI: InChI=1S/C17H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h2-16,18H2,1H3/p+1
Topological polar surface area: 44.7
XLogP: 6.4
The molecule is an ammonium ion resulting from the protonation of the secondary amino group of benazepril. It is a conjugate acid of a benazepril.
IUPAC name: [(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium
SMILES: CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@H]1CCc2ccccc2N(CC(=O)O)C1=O
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#C][=O]
InChI: InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p+1/t19-,20-/m0/s1
Topological polar surface area: 101.0
XLogP: 1.3
The molecule is a pyrimidine nucleotide-sugar having thymine as the nucleobase and alpha-D-forosamine as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-alpha-D-forosamine(1-).
IUPAC name: [(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3CC[C@H](N(C)C)[C@@H](C)O3)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/t11-,12+,13+,14-,15-,16-/m1/s1
Topological polar surface area: 194.0
XLogP: -4.4
The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxamidine substituent at the 7 position. It is a pyrrolopyrimidine and a carboxamidine. It derives from a 7-carboxy-7-deazaguanine. It is a conjugate base of a 7-formamidino-7-deazaguanine(1+).
IUPAC name: 2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILES: N=C(N)c1c[nH]c2[nH]c(=N)nc(O)c12
SELFIES: [N][=C][Branch1][C][N][C][=C][NH1][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][Ring1][O][=Ring1][Branch2]
InChI: InChI=1S/C7H8N6O/c8-4(9)2-1-11-5-3(2)6(14)13-7(10)12-5/h1H,(H3,8,9)(H4,10,11,12,13,14)
Topological polar surface area: 133.0
XLogP: -1.8
The molecule is a member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has a role as a Brassica napus metabolite and an EC 4.1.1.19 (arginine decarboxylase) inhibitor. It is a member of guanidines, a primary amino compound and a member of allenes. It derives from an agmatine.
SMILES: C=C=CC(N)CCCNC(=N)N
SELFIES: [C][=C][=C][C][Branch1][C][N][C][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C8H16N4/c1-2-4-7(9)5-3-6-12-8(10)11/h4,7H,1,3,5-6,9H2,(H4,10,11,12)
Topological polar surface area: 87.9
XLogP: -0.9
The molecule is a 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(3-methylthiopropyl)maleic acid; major species at pH 7.3. It is a conjugate base of a 2-(2-methylthiopropyl)maleic acid.
IUPAC name: (Z)-2-(3-methylsulfanylpropyl)but-2-enedioate
SMILES: CSCCC/C(=C/C(=O)[O-])C(=O)[O-]
SELFIES: [C][S][C][C][C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H12O4S/c1-13-4-2-3-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5-
Topological polar surface area: 106.0
XLogP: 2.1
The molecule is a carnitinamide and an amino acid amide. It derives from a (R)-carnitine. It is an enantiomer of a (S)-carnitinamide.
IUPAC name: [(2R)-4-amino-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILES: C[N+](C)(C)C[C@H](O)CC(=N)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxycerotoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexacosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyhexacosanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[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@@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/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t35-,36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 421.0
XLogP: 5.4
The molecule is a hydrate of cobalt chloride containing cobalt (in +2 oxidation state), chloride and water moieties in the ratio 1:2:6. It has a role as an allergen. It contains a cobalt dichloride.
IUPAC name: cobalt(2+);dichloride;hexahydrate
SMILES: O.O.O.O.O.O.[Cl-].[Cl-].[Co+2]
SELFIES: [O].[O].[O].[O].[O].[O].[Cl-1].[Cl-1].[Co+2]
InChI: InChI=1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2
Topological polar surface area: 6.0
The molecule is a tetrapeptide composed of L-glutamic acid, L-aspartic acid and two L-glutamine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-glutamine.
IUPAC name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(=O)O)N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring2][=C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H30N6O11/c20-8(1-6-14(28)29)16(32)25-11(7-15(30)31)18(34)23-9(2-4-12(21)26)17(33)24-10(19(35)36)3-5-13(22)27/h8-11H,1-7,20H2,(H2,21,26)(H2,22,27)(H,23,34)(H,24,33)(H,25,32)(H,28,29)(H,30,31)(H,35,36)/t8-,9-,10-,11-/m0/s1
Topological polar surface area: 311.0
XLogP: -7.5
The molecule is an ammonium ion resulting from the protonation of the amino group of butamben. It is a conjugate acid of a butamben.
IUPAC name: (4-butoxycarbonylphenyl)azanium
SMILES: CCCCOC(=O)c1ccc([NH3+])cc1
SELFIES: [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][NH3+1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3/p+1
Topological polar surface area: 53.9
XLogP: 2.9
The molecule is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It derives from a butenedioate. It is a conjugate acid of an enol-oxaloacetic acid.
IUPAC name: (Z)-4-hydroxy-2-oxido-4-oxobut-2-enoate
SMILES: O=C([O-])/C=C(\[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][Branch1][C][\O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-
Topological polar surface area: 101.0
XLogP: 1.3
The molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid. It is a long-chain fatty acid anion and a fatty acid anion 13:0. It is a conjugate base of a tridecanoic acid.
IUPAC name: tridecanoate
SMILES: CCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1
Topological polar surface area: 40.1
XLogP: 5.4
The molecule is a ribitol phosphate that is D-ribitol carrying a single monophosphate substituent at position 1. It is a ribitol phosphate and an alditol 1-phosphate. It derives from a ribitol. It is a conjugate acid of a D-ribitol 1-phosphate(2-).
IUPAC name: [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m1/s1
Topological polar surface area: 148.0
XLogP: -4.1
The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-D-tryptophan; major species at pH 7.3.
IUPAC name: (2R)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate
SMILES: COc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1
SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][Branch1][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m1/s1
Topological polar surface area: 92.8
XLogP: -0.2
The molecule is a S-acylglutathione in which the acyl group specified is formyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a S-formylglutathionate(1-).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-formylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][S][C][=O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
Topological polar surface area: 201.0
XLogP: -4.3
The molecule is a member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a dodecyl group. It is used (generally as its acetate salt, known as dodine) as a agrochemical fungicide. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of guanidines and an aliphatic nitrogen antifungal agent. It contains a dodecyl group and a guanidino group. It is a conjugate base of a 1-dodecylguanidine(1+).
IUPAC name: 2-dodecylguanidine
SMILES: CCCCCCCCCCCCNC(=N)N
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)
Topological polar surface area: 64.4
XLogP: 4.3
The molecule is a sinapic acid in which the double bond has trans-configuration. It has a role as a MALDI matrix material and a plant metabolite. It is a conjugate acid of a trans-sinapate.
IUPAC name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILES: COc1cc(/C=C/C(=O)O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O]
InChI: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Topological polar surface area: 76.0
XLogP: 1.5
The molecule is an organic heterotetracyclic compound that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a triprenyl group at position 5a. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, a polyphenol and an organic heterotetracyclic compound.
IUPAC name: (5aS,10aR)-1,3,8,10a-tetrahydroxy-5a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-[1]benzofuro[3,2-b]chromen-11-one
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C@][Ring1][=N][Branch1][C][O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C30H34O7/c1-18(2)7-5-8-19(3)9-6-10-20(4)13-14-29-23-12-11-21(31)16-25(23)37-30(29,35)28(34)27-24(33)15-22(32)17-26(27)36-29/h7,9,11-13,15-17,31-33,35H,5-6,8,10,14H2,1-4H3/b19-9+,20-13+/t29-,30-/m0/s1
Topological polar surface area: 116.0
XLogP: 7.0
The molecule is a member of the class of furans carrying two carboxy substituents at positions 2 and 5. It has a role as a human urinary metabolite. It is a member of furans and a dicarboxylic acid. It is a conjugate acid of a furan-2,5-dicarboxylate.
IUPAC name: furan-2,5-dicarboxylic acid
SMILES: O=C(O)c1ccc(C(=O)O)o1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2]
InChI: InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
Topological polar surface area: 87.7
XLogP: 0.7
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#32, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#32.
IUPAC name: 18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadecanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C24H46O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h20-22,24-26H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+,22+,24+/m0/s1
Topological polar surface area: 99.0
XLogP: 7.1
The molecule is an acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an anthraniloyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-(2-aminobenzoyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1N
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 426.0
XLogP: -4.4
The molecule is a monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an anti-ulcer drug and a gastrointestinal drug. It is a conjugate acid of a balsalazide(2-).
IUPAC name: 5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
SMILES: O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)
Topological polar surface area: 149.0
XLogP: 2.2
The molecule is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a but-3-yn-1-yl group. It derives from a but-3-yn-1-ol.
IUPAC name: (2R,3R,4S,5S,6R)-2-but-3-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C#CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][#C][C][C][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/C10H16O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h1,6-14H,3-5H2/t6-,7-,8+,9-,10-/m1/s1
Topological polar surface area: 99.4
XLogP: -1.6
The molecule is a barbiturate that is the sodium salt of phenobarbital (barbituric acid substituted at C-5 by ethyl and phenyl groups). It is an organic sodium salt and a member of barbiturates. It contains a phenobarbital.
IUPAC name: sodium;5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate
SMILES: CCC1(c2ccccc2)C([O-])=NC(=O)N=C1O.[Na+]
SELFIES: [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O-1][=N][C][=Branch1][C][=O][N][=C][Ring1][=C][O].[Na+1]
InChI: InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1
Topological polar surface area: 81.6
The molecule is a straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11E,13E,15Z)-octadecatetraenoic acid.
IUPAC name: (9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate
SMILES: CC/C=C\C=C\C=C\C=C/CCCCCCCC(=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-1]
InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9-
Topological polar surface area: 40.1
XLogP: 6.6
The molecule is a glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-xyloside(1-).
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1
Topological polar surface area: 166.0
XLogP: 0.8