introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has a role as a human metabolite.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a trans-heme d hydroxychlorin gamma-spirolactone.
IUPAC name: 3-[(2S,17'S)-8',13'-bis(ethenyl)-17'-hydroxy-3',7',12',17'-tetramethyl-5-oxospiro[oxolane-2,18'-porphyrin-21,23-diide]-2'-yl]propanoate;iron
SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)[C@](C)(O)[C@]41CCC(=O)O1)c(CCC(=O)[O-])c3C.[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring1][C][=C][N][=C][Branch2][Ring1][Branch2][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C@][Branch1][C][C][Branch1][C][O][C@][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][Ring1][C].[Fe]
InChI: InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;/p-2/t33-,34-;/m0./s1
Topological polar surface area: 113.0
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion 28:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a 2-hydroxyoctacosanoic acid.
IUPAC name: 2-hydroxyoctacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(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][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h27,29H,2-26H2,1H3,(H,30,31)/p-1
Topological polar surface area: 60.4
XLogP: 13.5
The molecule is the 4-dehydro derivative of (R)-pantoic acid. It is a 2-hydroxy monocarboxylic acid and an aldehyde. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-dehydropantoate.
IUPAC name: (2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid
SMILES: CC(C)(C=O)[C@@H](O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1
Topological polar surface area: 74.6
XLogP: -0.5
The molecule is a beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl 15-(ethyldisulfanyl)pentadecanoate
SMILES: CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][S][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C29H48O7S2/c1-2-37-38-21-17-12-10-8-6-4-3-5-7-9-11-16-20-25(30)34-22-24-26(31)27(32)28(33)29(36-24)35-23-18-14-13-15-19-23/h13-15,18-19,24,26-29,31-33H,2-12,16-17,20-22H2,1H3/t24-,26+,27+,28-,29-/m1/s1
Topological polar surface area: 156.0
XLogP: 6.7
The molecule is a member of the class of prostaglandins A that is prosta-5,8(12),13,17-tetraen-1-oic acid carrying oxo and hydsroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a rat metabolite and a xenobiotic metabolite. It is a prostaglandins B and a secondary alcohol. It is a conjugate acid of a prostaglandin B3(1-).
IUPAC name: (Z)-7-[2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][Ring1][#C]
InChI: InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1
Topological polar surface area: 74.6
XLogP: 2.7
The molecule is a lignan isolated from the leaves Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
IUPAC name: (3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
SMILES: O=C1OC[C@H]([C@H](O)c2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
SELFIES: [O][=C][O][C][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Ring1][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19-/m1/s1
Topological polar surface area: 83.4
XLogP: 2.5
The molecule is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a disaccharide consisting of alpha-D-glucosyl and alpha-D-galactosyl residues linked (1->4). It is an alpha-D-galactoside and a disaccharide derivative.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][O][C@H1][O][C@H1][Branch1][Ring1][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][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H27NO11/c15-1-2-23-13-11(22)9(20)12(6(4-17)25-13)26-14-10(21)8(19)7(18)5(3-16)24-14/h5-14,16-22H,1-4,15H2/t5-,6-,7-,8+,9-,10-,11-,12+,13+,14-/m1/s1
Topological polar surface area: 205.0
XLogP: -5.1
The molecule is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a pelargonidin.
IUPAC name: 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][P][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1
Topological polar surface area: 204.0
The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols.
IUPAC name: 4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol
SMILES: Oc1ccc(/C=C/CC[C@H](O)CCc2ccc(O)c(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][/C][C][C@H1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m0/s1
Topological polar surface area: 80.9
XLogP: 3.8
The molecule is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranose derivative. It derives from an alpha-D-Manp-(1->2)-D-Manp.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][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][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)30-16(29)15(13(14)28)34-18-12(27)10(25)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11+,12+,13+,14-,15+,16?,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-methylproline; major species at pH 7.3. It has a role as a plant metabolite and a human metabolite. It is a tautomer of a N-methylproline.
IUPAC name: (2S)-1-methylpyrrolidin-1-ium-2-carboxylate
SMILES: CN1CCC[C@H]1C(=O)O
SELFIES: [C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 44.6
XLogP: -1.3
The molecule is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).
IUPAC name: (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
SMILES: CCCCC/C=C\C[C@H](O)[C@H](O)/C=C/C(O)C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is a member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a member of cyclopropanes and a thiocarbonyl compound.
IUPAC name: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
SMILES: OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
SELFIES: [O][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][Branch1][#Branch2][C][N][NH1][C][=N][C][Ring1][Branch1][=S][C][Branch1][C][Cl][C][C][Ring1][Ring2]
InChI: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
Topological polar surface area: 80.0
XLogP: 2.7
The molecule is a steroid sulfate that is 5alpha-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2beta,3alpha,6alpha stereoisomer). It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate G(3-). It derives from a hydride of a 5alpha-ergostane.
IUPAC name: [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
SMILES: CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]
InChI: InChI=1S/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+/m0/s1
Topological polar surface area: 216.0
XLogP: 6.1
The molecule is a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is (6Z)-octadecenoyl. It has a role as a human metabolite. It derives from a petroselinic acid.
IUPAC name: [(2R)-2,3-bis[[(Z)-octadec-6-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\CCCCCCCCCCC
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]
InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,42H,6-25,30-41H2,1-5H3/b28-26-,29-27-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.8
The molecule is a propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has a role as an insecticide, a herbicide, an antibacterial agent, a fungicide and a plant metabolite. It is a primary allylic alcohol and a propenol.
IUPAC name: prop-2-en-1-ol
SMILES: C=CCO
SELFIES: [C][=C][C][O]
InChI: InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
Topological polar surface area: 20.2
XLogP: 0.2
The molecule is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has a role as a dopamine uptake inhibitor.
IUPAC name: 2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
SMILES: CN1Cc2c(N)cccc2C(c2ccccc2)C1
SELFIES: [C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
InChI: InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
Topological polar surface area: 29.3
XLogP: 2.6
The molecule is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is a conjugate base of an 8-chlorotheophylline.
IUPAC name: 8-chloro-1,3-dimethyl-2-oxopurin-6-olate
SMILES: Cn1c2nc(Cl)nc-2c([O-])n(C)c1=O
SELFIES: [C][N][C][=N][C][Branch1][C][Cl][=N][C][Ring1][=Branch1][=C][Branch1][C][O-1][N][Branch1][C][C][C][Ring1][N][=O]
InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h13H,1-2H3/p-1
Topological polar surface area: 71.3
XLogP: 0.7
The molecule is an oxo monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group of aklanonic acid. It is a conjugate base of an aklanonic acid. It is a conjugate acid of an aklanonate(2-).
IUPAC name: 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate
SMILES: CCC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c([O-])cccc1C2=O
SELFIES: [C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O]
InChI: InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-1
Topological polar surface area: 149.0
XLogP: 2.8
The molecule is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxy-5-methylphenyl groups. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, a polyphenol and a sultone.
IUPAC name: 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-methylphenol
SMILES: Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O
SELFIES: [C][C][=C][C][Branch2][Ring2][Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3
Topological polar surface area: 92.2
XLogP: 3.7
The molecule is a tripeptide composed of glycine, L-histidine and L-lysine residues joined in sequence. It has a role as a metabolite, a chelator, a vulnerary and a hepatoprotective agent.
IUPAC name: (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
SMILES: NCCCC[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1
Topological polar surface area: 176.0
XLogP: -4.4
The molecule is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It has a role as a marine metabolite. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin delta(1-).
IUPAC name: 3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(Z)-[(5Z)-3-ethenyl-5-[(4-ethenyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(/C=c2\[nH]/c(=C\C3=N/C(=C\C4=NC(=O)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C)c(C=C)c2C)N=C(O)C1C
SELFIES: [C][=C][C][=C][Branch2][Branch1][=N][/C][=C][\NH1][/C][=Branch2][Ring2][N][=C][\C][=N][/C][=Branch2][Ring1][=Branch1][=C][\C][=N][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][C][C][Branch1][Ring1][C][=C][=C][Ring2][Ring1][S][C][N][=C][Branch1][C][O][C][Ring2][Ring2][Branch2][C]
InChI: InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,18,34H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b24-14-,26-13-,28-15-
Topological polar surface area: 158.0
XLogP: 1.5
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has a role as an analgesic, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antirheumatic drug. It is a benzothiazine, a member of pyridines and a monocarboxylic acid amide.
IUPAC name: 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1lambda6,2-benzothiazine-3-carboxamide
SMILES: CN1C(C(O)=Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
SELFIES: [C][N][C][Branch1][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O]
InChI: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
Topological polar surface area: 108.0
XLogP: 3.1
The molecule is an aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome. It has a role as a nucleoside antibiotic, an antiinfective agent, an antineoplastic agent, a protein synthesis inhibitor, an antimicrobial agent, an EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor and an EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor. It is a conjugate base of a puromycin(1+).
IUPAC name: (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
SMILES: COc1ccc(C[C@H](N)C(O)=N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][N][=C][Ring1][=Branch2][Ring1][N][O][C@@H1][Ring2][Ring1][C][C][O][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
Topological polar surface area: 161.0
XLogP: 0.0
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone.
IUPAC name: 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][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][#C][Ring1][Branch2]
InChI: InChI=1S/C21H20O11/c22-7-12(26)19-16(28)17(29)21(31-19)32-20-15(27)14-11(25)5-10(24)6-13(14)30-18(20)8-1-3-9(23)4-2-8/h1-6,12,16-17,19,21-26,28-29H,7H2/t12-,16-,17-,19-,21+/m1/s1
Topological polar surface area: 186.0
XLogP: 0.7