introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has a role as a drug metabolite. It is a quinone imine, a dichlorobenzene and a monocarboxylic acid. It derives from a diclofenac.
IUPAC name: 2-[6-(2,6-dichlorophenyl)imino-3-oxocyclohexa-1,4-dien-1-yl]acetic acid
SMILES: O=C1C=CC(=Nc2c(Cl)cccc2Cl)C(CC(=O)O)=C1
SELFIES: [O][=C][C][=C][C][=Branch1][=C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)
Topological polar surface area: 66.7
XLogP: 2.6
The molecule is a glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosylglycine. It is a conjugate base of a fructosylglycine.
IUPAC name: 2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]acetate
SMILES: O=C([O-])CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][N][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/p-1/t5-,7-,8-/m1/s1
Topological polar surface area: 150.0
XLogP: -5.0
The molecule is a maltose phosphate having a single monophosphate group placed at position 6'. It is a conjugate acid of a maltose 6'-phosphate(2-).
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1
Topological polar surface area: 236.0
XLogP: -6.4
The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and tetracosanoyl respectively. It derives from a tetracosanoic acid and an oleic acid.
IUPAC name: [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
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][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][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][C][C][C][C][C][C]
InChI: InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h21,28,48H,6-20,22-27,29-47H2,1-5H3/b28-21-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 17.9
The molecule is a tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.
IUPAC name: 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoic acid
SMILES: O=C(O)C(=O)C[C@H]1C=C[C@H](O)CC1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@H1][C][=C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/t6-,7-/m0/s1
Topological polar surface area: 74.6
XLogP: 0.2
The molecule is a linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
IUPAC name: N-[(2R,3S,4R,5S,6R)-2-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](OCCCCCN)O[C@@H]4CO)[C@@H]3N=C(C)O)[C@H]2N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch2][=Branch1][=C][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@@H1][Ring1][#C][C][O][C@@H1][Ring2][Ring1][O][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Branch2][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C35H62N4O20/c1-13-23(46)30(58-32-20(37-14(2)43)26(49)24(47)17(10-40)54-32)21(38-15(3)44)33(53-13)59-31-22(39-16(4)45)34(55-18(11-41)25(31)48)57-29-19(12-42)56-35(28(51)27(29)50)52-9-7-5-6-8-36/h13,17-35,40-42,46-51H,5-12,36H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)/t13-,17+,18+,19+,20-,21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-/m0/s1
Topological polar surface area: 369.0
XLogP: -6.8
The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide beta-D-glucopyranose. It is a beta-D-glucoside and a monosaccharide derivative.
IUPAC name: (2R,3R,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [N][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/C8H17NO6/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h4-8,10-13H,1-3,9H2/t4-,5-,6+,7-,8-/m1/s1
Topological polar surface area: 125.0
XLogP: -3.1
The molecule is a tripeptide composed of L-phenylalanine, L-tyrosine and L-aspartic acid joined by peptide linkages. It has a role as a human urinary metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H25N3O7/c23-16(10-13-4-2-1-3-5-13)20(29)24-17(11-14-6-8-15(26)9-7-14)21(30)25-18(22(31)32)12-19(27)28/h1-9,16-18,26H,10-12,23H2,(H,24,29)(H,25,30)(H,27,28)(H,31,32)/t16-,17-,18-/m0/s1
Topological polar surface area: 179.0
XLogP: -3.2
The molecule is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-galactosamine residues in a (2->3), (1->4) and (1->3) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-22(48)15(7-39)55-31(24(28)50)57-25-16(8-40)56-30(18(23(25)49)35-10(2)42)58-26-19(36-11(3)43)29(51)54-14(6-38)21(26)47/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29?,30-,31-,33-/m0/s1
Topological polar surface area: 432.0
XLogP: -8.8
The molecule is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
IUPAC name: 5-methyl-1H-pyrazole-3-carboxylic acid
SMILES: Cc1cc(C(=O)O)n[nH]1
SELFIES: [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][NH1][Ring1][Branch2]
InChI: InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
Topological polar surface area: 66.0
XLogP: 0.5
The molecule is a linear amino heptasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3), (1->4), (1->3) and (1->4) sequence. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@]7(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][O][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch2][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][N][=C][Branch1][C][C][O][C@H1][Ring2][=Branch1][S][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][#Branch1][O][O]
InChI: InChI=1S/C53H88N4O39/c1-13(64)54-25-17(68)5-53(52(82)83,96-43(25)29(70)18(69)6-58)84-12-24-30(71)36(77)37(78)49(90-24)91-41-22(10-62)88-47(27(34(41)75)56-15(3)66)95-45-32(73)20(8-60)87-51(39(45)80)93-42-23(11-63)89-48(28(35(42)76)57-16(4)67)94-44-31(72)19(7-59)86-50(38(44)79)92-40-21(9-61)85-46(81)26(33(40)74)55-14(2)65/h17-51,58-63,68-81H,5-12H2,1-4H3,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,82,83)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,53+/m0/s1
Topological polar surface area: 678.0
XLogP: -15.2
The molecule is a disaccharide consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods. It has a role as a laxative, an excipient and a cathartic.
IUPAC name: (2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES: OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][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][Branch1][C][O][C][O]
InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
IUPAC name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 6-hydroxy-1H-indole-3-carboxylate
SMILES: O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(O)ccc12
SELFIES: [O][=C][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2/t10-,11-,12+,13-,15?/m1/s1
Topological polar surface area: 153.0
XLogP: -0.6
The molecule is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, an oxaspiro compound and a 3beta-hydroxy steroid. It derives from a hydride of a tomatidane.
IUPAC name: (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
SMILES: C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C@H1][C][C][C@][Branch1][Branch1][N][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
Topological polar surface area: 41.5
XLogP: 6.2
The molecule is a dithiol and a monocarboxylic acid amide. It has a role as a human metabolite, a cofactor, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
IUPAC name: 6,8-bis(sulfanyl)octanamide
SMILES: N=C(O)CCCCC(S)CCS
SELFIES: [N][=C][Branch1][C][O][C][C][C][C][C][Branch1][C][S][C][C][S]
InChI: InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)
Topological polar surface area: 45.1
XLogP: 1.1
The molecule is an organoammonium salt obtained by combining perindopril with one molar equivalent of L-arginine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains a L-argininium(1+) and a perindopril(1-).
IUPAC name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid
SMILES: CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O
SELFIES: [C][C][C][C@H1][Branch2][Ring1][=C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N][C][=Branch1][C][=O][O][C][C].[N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H32N2O5.C6H14N4O2/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t12-,13-,14-,15-,16-;4-/m00/s1
Topological polar surface area: 224.0
The molecule is the conjugate base of ketomycolic acid type-1 (XI). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(5S)-5-methyl-4-oxoheptan-2-yl]cyclopropyl]butanoate
SMILES: CC[C@H](C)C(=O)CC(C)C1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H30O4/c1-5-10(3)15(18)7-11(4)14-8-12(14)9-16(19)13(6-2)17(20)21/h10-14,16,19H,5-9H2,1-4H3,(H,20,21)/p-1/t10-,11?,12?,13+,14?,16+/m0/s1
Topological polar surface area: 77.4
XLogP: 3.7
The molecule is a HPETE anion obtained by deprotonation of the carboxy group of 9(R)-HPETE; major species at pH 7.3. It is a HPETE anion and a 9-HPETE(1-). It is an enantiomer of a 9(S)-HPETE(1-).
IUPAC name: (5Z,7E,9R,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][=N][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+/t19-/m1/s1
Topological polar surface area: 69.6
XLogP: 5.9
The molecule is a 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has Z (cis-) configuration. An antibacterial agent isolated from a species of Pseudomonas. It has a role as an antibacterial agent and a bacterial metabolite.
IUPAC name: 3-[(Z)-2-isocyanoethenyl]-1H-indole
SMILES: [C-]#[N+]/C=C\c1c[nH]c2ccccc12
SELFIES: [C-1][#N+1][/C][=C][\C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6-
Topological polar surface area: 20.2
XLogP: 2.4
The molecule is a heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has a role as a bacterial metabolite. It is a conjugate acid of a 12,18-didecarboxysiroheme(6-).
IUPAC name: iron;3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid
SMILES: Cc1c(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5nc(cc1[n-]2)[C@@H](CCC(=O)O)[C@]5(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)c(C)c3CCC(=O)O.[Fe]
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][NH1][C][Branch2][=Branch1][Ring1][C][=C][N][=C][Branch2][Ring2][Branch1][C][=C][N][=C][Branch1][=Branch2][C][=C][Ring2][Ring1][=Branch1][N-1][Ring1][S][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring1][=N][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=N][Branch1][C][C][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][=Ring2][Ring2][=Branch2][C][C][C][=Branch1][C][=O][O].[Fe]
InChI: InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/p-2/t23-,24-,39+,40+;/m1./s1
Topological polar surface area: 251.0
The molecule is the conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3. It derives from a D-tryptophanate. It is a conjugate base of a N-acetyl-D-tryptophan. It is an enantiomer of a N-acetyl-L-tryptophanate.
IUPAC name: (2R)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILES: CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=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/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1
Topological polar surface area: 85.0
XLogP: 1.7
The molecule is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive.
IUPAC name: 1-methoxy-2,4-dinitrobenzene
SMILES: COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
Topological polar surface area: 101.0
XLogP: 2.0
The molecule is a 1,2-diacyl-sn-glycerol where butyryl and oleoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a butyrate ester. It derives from an oleic acid and a butyric acid.
IUPAC name: [(2S)-1-butanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C]
InChI: InChI=1S/C25H46O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(28)30-23(21-26)22-29-24(27)19-4-2/h11-12,23,26H,3-10,13-22H2,1-2H3/b12-11-/t23-/m0/s1
Topological polar surface area: 72.8
XLogP: 7.7
The molecule is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a geranyl group at position 6. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.
IUPAC name: 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+
Topological polar surface area: 107.0
XLogP: 6.3
The molecule is a nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has a role as an explosive.
IUPAC name: N-methyl-N-(2,4,6-trinitrophenyl)nitramide
SMILES: CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]
SELFIES: [C][N][Branch2][Ring1][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3
Topological polar surface area: 187.0
XLogP: 1.7