introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a symmetrical C3 cyanine dye having 1-ethylnaphtho[1,2-d][1,3]thiazol-2-yl groups at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
IUPAC name: (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole
SMILES: CCN1C(=CC(C)=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21
SELFIES: [C][C][N][C][=Branch2][Ring1][N][=C][C][Branch1][C][C][=C][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N+1][=Ring1][=N][C][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][S]
InChI: InChI=1S/C30H27N2S2/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28/h6-19H,4-5H2,1-3H3/q+1
Topological polar surface area: 60.7
XLogP: 9.4
The molecule is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine.
IUPAC name: 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione
SMILES: CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC)c1=O
SELFIES: [C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][NH1][C][=Ring1][#Branch2][N][Branch1][Ring2][C][C][C][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
Topological polar surface area: 69.3
XLogP: 4.0
The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of siroheme; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a heme and a cyclic tetrapyrrole anion. It is a conjugate base of a siroheme.
IUPAC name: iron;3-[(2S,3S,17S,18S)-8,12,17-tris(2-carboxylatoethyl)-3,7,13,18-tetrakis(carboxylatomethyl)-3,18-dimethyl-2,17-dihydroporphyrin-21,23-diid-2-yl]propanoate
SMILES: C[C@@]1(CC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[n-]c(cc(n2)[C@H]1CCC(=O)[O-])c(CC(=O)[O-])c5CCC(=O)[O-])c(CCC(=O)[O-])c4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-].[Fe]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][C][=Branch2][=Branch1][=Branch2][=C][C][N-1][C][Branch2][Ring2][=C][C][=C][N-1][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O-1].[Fe]
InChI: InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-10/t23-,24-,41+,42+;/m1./s1
Topological polar surface area: 348.0
The molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-2-oxoglutarate(1-).
IUPAC name: 2-hydroxy-4-oxopentanedioate
SMILES: O=C([O-])C(=O)CC(O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2
Topological polar surface area: 118.0
XLogP: -0.2
The molecule is a branched amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-Galp.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][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][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-15(31)18(32)33-8(4-24)16(17)36-20-14(30)13(29)11(27)7(3-23)35-20/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18?,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
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 (10Z,13Z,16Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-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] (10Z,13Z,16Z)-3-oxodocosa-10,13,16-trienethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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][=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/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 406.0
XLogP: 1.4
The molecule is a tricyclic triterpenoid that is 3,4-secolanosta-8,24-diene-3,26-dioic acid 3-methylester substituted by acetoxy groups at positions 19 and 22 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a dicarboxylic acid monoester and a methyl ester. It derives from a hydride of a lanostane.
IUPAC name: (Z,5R,6S)-6-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-5-acetyloxy-2-methylhept-2-enoic acid
SMILES: COC(=O)CC[C@]1(COC(C)=O)C2=C(CC[C@H]1C(C)(C)O)[C@]1(C)CC[C@H]([C@H](C)[C@@H](C/C=C(/C)C(=O)O)OC(C)=O)[C@@]1(C)CC2
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][=C][Branch1][=C][C][C][C@H1][Ring1][O][C][Branch1][C][C][Branch1][C][C][O][C@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][N][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][Ring2][Ring1][S]
InChI: InChI=1S/C35H54O9/c1-21(31(39)40)10-12-28(44-24(4)37)22(2)25-14-17-34(8)26-11-13-29(32(5,6)41)35(20-43-23(3)36,19-16-30(38)42-9)27(26)15-18-33(25,34)7/h10,22,25,28-29,41H,11-20H2,1-9H3,(H,39,40)/b21-10-/t22-,25+,28+,29-,33+,34-,35-/m0/s1
Topological polar surface area: 136.0
XLogP: 5.2
The molecule is an alpha-D-galactoside having a methyl substituent at the anomeric position. It is an alpha-D-galactoside, a methyl D-galactoside and a monosaccharide derivative.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILES: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [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/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
Topological polar surface area: 99.4
XLogP: -2.2
The molecule is the monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (2xi)-D-gluco-heptonic acid.
IUPAC name: (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
SMILES: O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 162.0
XLogP: -3.3
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 oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-).
IUPAC name: [(2R)-1-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
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)CCCCCCC/C=C\CCCCCCCC)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][N][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][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/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-40,75-77,82H,5-20,24,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,40-36-/t75?,76-,77-/m1/s1
Topological polar surface area: 237.0
XLogP: 24.7
The molecule is the D-enantiomer of iditol. It has a role as a fungal metabolite. It is an enantiomer of a L-iditol.
IUPAC name: (2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol
SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1
Topological polar surface area: 121.0
XLogP: -3.1
The molecule is a dTDP-4-amino-4,6-dideoxy-D-glucose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-glucose.
IUPAC name: [(2R,3R,4S,5S,6R)-5-azaniumyl-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)nc1[O-]
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][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1
Topological polar surface area: 264.0
XLogP: -5.4
The molecule is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It derives from a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a L-tyrosine zwitterion.
IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][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)/t8-/m0/s1
Topological polar surface area: 83.6
XLogP: -2.3
The molecule is a dipeptide formed L-leucine and L-valine residues. It has a role as a metabolite. It derives from a L-leucine and a L-valine.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@H](C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C11H22N2O3/c1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.0
The molecule is an organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively. It has a role as a phytotoxin. It is a tertiary amino compound, a tertiary alcohol, a secondary alcohol, an alkaloid, an organonitrogen heterocyclic compound and a bridged compound. It derives from a hydride of an aconitane.
IUPAC name: (1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
SELFIES: [C][C][N][C][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@][C][Ring1][#Branch2][C@H1][Branch1][#Branch1][C][C@H1][Ring1][O][Ring1][Branch1][C@@][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring1][=C][C@@H1][Ring1][#Branch2][C@H1][Ring1][Branch1][O]
InChI: InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1
Topological polar surface area: 73.2
XLogP: 1.1
The molecule is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate base of an arsenate(1-). It is a conjugate acid of an arsenate(3-).
IUPAC name: hydrogen arsorate
SMILES: O=[As]([O-])([O-])O
SELFIES: [O][=As][Branch1][C][O-1][Branch1][C][O-1][O]
InChI: InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2
Topological polar surface area: 83.4
The molecule is a dipeptide formed from L-phenylalanine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccc(O)cc1)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][O]
InChI: InChI=1S/C18H20N2O4/c19-15(10-12-4-2-1-3-5-12)17(22)20-16(18(23)24)11-13-6-8-14(21)9-7-13/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)/t15-,16-/m0/s1
Topological polar surface area: 113.0
XLogP: -1.7
The molecule is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a medium-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-oct-2-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-oct-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/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][=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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 400.0
XLogP: -3.1
The molecule is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones and a peroxol.
IUPAC name: 12-(2-hydroperoxy-3-methylbut-3-enyl)-5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
SMILES: C=C(C)C(Cc1c2c(c(O)c3c(=O)c4cc(O)ccc4oc13)C=CC(C)(C)O2)OO
SELFIES: [C][=C][Branch1][C][C][C][Branch2][Ring2][#C][C][C][=C][C][=Branch2][Ring1][O][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1][O][O]
InChI: InChI=1S/C23H22O7/c1-11(2)17(30-27)10-15-21-13(7-8-23(3,4)29-21)19(25)18-20(26)14-9-12(24)5-6-16(14)28-22(15)18/h5-9,17,24-25,27H,1,10H2,2-4H3
Topological polar surface area: 105.0
XLogP: 4.7
The molecule is a carbocyclic fatty acid that is octanoic (caprylic) acid substituted at position 8 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group (the 1R,2R-diastereomer). It is a carbocyclic fatty acid, an oxo fatty acid and a monounsaturated fatty acid. It derives from an octanoic acid. It is a conjugate acid of an 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate.
IUPAC name: 8-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid
SMILES: CC/C=C\C[C@H]1C(=O)CC[C@H]1CCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1
Topological polar surface area: 54.4
XLogP: 4.7
The molecule is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antineoplastic agent, a plant metabolite, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a sulfoxide and an isothiocyanate.
IUPAC name: 1-isothiocyanato-4-methylsulfinylbutane
SMILES: CS(=O)CCCCN=C=S
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][N][=C][=S]
InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
Topological polar surface area: 80.7
XLogP: 1.4
The molecule is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative.
IUPAC name: (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic 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)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]
InChI: InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
Topological polar surface area: 107.0
XLogP: 0.2
The molecule is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, 7, and 9 by cyano, amino, 4-methylpiperazin-1-yl, and oxo groups, respectively. It is an imidazoindole, a nitrile, a primary amino compound, a N-arylpiperazine and a N-methylpiperazine.
IUPAC name: 1-amino-6-(4-methylpiperazin-1-yl)-4-oxoimidazo[1,2-a]indole-2-carbonitrile
SMILES: CN1CCN(c2ccc3c(c2)C(=O)c2nc(C#N)c(N)n2-3)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Ring1][Branch2][Ring1][=N][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C16H16N6O/c1-20-4-6-21(7-5-20)10-2-3-13-11(8-10)14(23)16-19-12(9-17)15(18)22(13)16/h2-3,8H,4-7,18H2,1H3
Topological polar surface area: 91.2
XLogP: 1.7
The molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', and 4' respectively. It has a role as an anti-allergic agent, an anti-asthmatic agent, an antioxidant and a metabolite. It is a polyphenol and a member of dihydrochalcones. It derives from a dihydrochalcone.
IUPAC name: 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
SMILES: O=C(CCc1ccc(O)cc1)c1ccc(O)cc1O
SELFIES: [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2
Topological polar surface area: 77.8
XLogP: 3.0