introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organosulfate oxoanion that is 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid in which a proton has been removed from both the carboxy and the sulfate group. It is an organosulfate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid.
IUPAC name: (4S,5R)-4-hydroxy-2,6-dioxo-5-sulfonatooxyhexanoate
SMILES: O=C[C@H](OS(=O)(=O)[O-])[C@@H](O)CC(=O)C(=O)[O-]
SELFIES: [O][=C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1
Topological polar surface area: 169.0
XLogP: -1.9
The molecule is a member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups. It has a role as a mucolytic. It is a N-alkylpiperazine, an ether and an aromatic ketone. It is a conjugate base of an eprazinone(2+).
IUPAC name: 3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
SMILES: CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1
SELFIES: [C][C][O][C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3
Topological polar surface area: 32.8
XLogP: 3.7
The molecule is an ultra-long-chain fatty acid anion that is the conjugate base of methoxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a mycolate, a branched-chain fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate acid of a methoxy mycolic acid.
IUPAC name: 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)/p-1
Topological polar surface area: 69.6
XLogP: 39.8
The molecule is an inorganic sodium salt having molybdate as the counterion. It has a role as a poison. It contains a molybdate.
IUPAC name: disodium;dioxido(dioxo)molybdenum
SMILES: [Mo].[Na+].[Na+].[O-].[O-].[O].[O]
SELFIES: [Mo].[Na+1].[Na+1].[O-1].[O-1].[OH0].[OH0]
InChI: InChI=1S/Mo.2Na.4O/q;2*+1;;;2*-1
Topological polar surface area: 80.3
The molecule is a dicarboxylic acid that is succinic acid carrying hydroxy and methyl substituents at positions 2 and 3 respectively It has a role as a human metabolite. It derives from a succinic acid. It is a conjugate acid of a 3-methylmalate(2-).
IUPAC name: 2-hydroxy-3-methylbutanedioic acid
SMILES: CC(C(=O)O)C(O)C(=O)O
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)
Topological polar surface area: 94.8
XLogP: -0.8
The molecule is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.
IUPAC name: 4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol
SMILES: Oc1ccc(/C=C/CC[C@@H](O)CCc2ccc(O)cc2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][C][C@@H1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m1/s1
Topological polar surface area: 60.7
XLogP: 4.2
The molecule is an alpha-amino-acid cation that is the conjugate acid of alanine. It has a role as a metabolite. It is a conjugate acid of an alanine.
IUPAC name: 1-carboxyethylazanium
SMILES: CC([NH3+])C(=O)O
SELFIES: [C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1
Topological polar surface area: 64.9
XLogP: -3.0
The molecule is a macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.
IUPAC name: (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][C]
InChI: InChI=1S/C27H48O10/c1-9-19-13(3)22(30)14(4)21(29)12(2)11-27(8,34)25(32)15(5)24(16(6)26(33)36-19)37-20-10-18(28)23(31)17(7)35-20/h12-20,22-25,28,30-32,34H,9-11H2,1-8H3/t12-,13+,14+,15+,16-,17+,18+,19-,20+,22+,23+,24+,25-,27-/m1/s1
Topological polar surface area: 163.0
XLogP: 1.7
The molecule is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1-methylurate anion.
IUPAC name: 1-methyl-7,9-dihydro-3H-purine-2,6,8-trione
SMILES: Cn1c(O)nc2[nH]c(O)nc2c1=O
SELFIES: [C][N][C][Branch1][C][O][=N][C][NH1][C][Branch1][C][O][=N][C][=Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
Topological polar surface area: 90.5
XLogP: -0.6
The molecule is a trisaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a trisaccharide derivative.
IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILES: CC(O)=N[C@H]1[C@@H](OCCCN=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)CCCC[C@@H]2SC[C@@H]3N=C(O)N[C@@H]32)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch1][=Branch1][O][C][C][C][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Branch1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][=Branch1][S][O]
InChI: InChI=1S/C52H91N7O25S/c1-29(63)55-40-44(69)43(68)33(25-60)80-50(40)83-48-35(27-62)82-51(42(46(48)71)57-31(3)65)84-47-34(26-61)81-49(41(45(47)70)56-30(2)64)79-12-6-10-53-38(67)9-13-73-15-17-75-19-21-77-23-24-78-22-20-76-18-16-74-14-11-54-37(66)8-5-4-7-36-39-32(28-85-36)58-52(72)59-39/h32-36,39-51,60-62,68-71H,4-28H2,1-3H3,(H,53,67)(H,54,66)(H,55,63)(H,56,64)(H,57,65)(H2,58,59,72)/t32-,33+,34+,35+,36-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48-,49-,50+,51+/m0/s1
Topological polar surface area: 464.0
XLogP: -7.8
The molecule is a linear amino pentasaccharide comprising a (1->4), (1->3), (1->4), (1->3) sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][#Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Branch1][N][O]
InChI: InChI=1S/C36H61N3O26/c1-9(45)37-17-23(51)29(16(8-44)60-33(17)64-30-19(39-11(3)47)32(56)57-13(5-41)21(30)49)63-36-27(55)31(22(50)14(6-42)59-36)65-34-18(38-10(2)46)24(52)28(15(7-43)61-34)62-35-26(54)25(53)20(48)12(4-40)58-35/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1
Topological polar surface area: 454.0
XLogP: -10.1
The molecule is an androstane sulfate that is 5alpha-androstan-3beta,17alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17alpha-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17alpha-diol disulfate anion and a 5alpha-androstane-3beta,17alpha-diol disulfate(2-).
IUPAC name: [(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OS(=O)(=O)O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][Ring1][O][C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1
Topological polar surface area: 144.0
XLogP: 3.4
The molecule is a carbohydrate acid anion arising from deprotonation of both carboxy groups of 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3. It is a carbohydrate acid anion, a dicarboxylic acid dianion and a digalacturonate. It is a conjugate base of an alpha-D-GalpA-(1->4)-D-GalpA.
IUPAC name: (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxylato-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1
Topological polar surface area: 229.0
XLogP: -2.9
The molecule is an N-acetyl-L-amino acid that is L-isoleucine in which one of the nitrogens attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-isoleucine derivative and a N-acetylisoleucine. It is a conjugate acid of a N-acetyl-L-isoleucinate.
IUPAC name: (2S,3S)-2-acetamido-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(C)O)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1
Topological polar surface area: 66.4
XLogP: 0.6
The molecule is a stilbenoid that is cis-3,5,3',4'-tetrahydroxystilbene substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-3,5,3',4'-tetrahydroxystilbene.
IUPAC name: (2S,3R,4S,5S,6R)-2-[3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][#C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][P][/C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1
Topological polar surface area: 160.0
XLogP: 0.7
The molecule is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. It has a role as an alkylating agent, a genotoxin, a carcinogenic agent, a mutagen and an apoptosis inducer.
IUPAC name: methyl methanesulfonate
SMILES: COS(C)(=O)=O
SELFIES: [C][O][S][Branch1][C][C][=Branch1][C][=O][=O]
InChI: InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3
Topological polar surface area: 51.8
XLogP: -0.4
The molecule is a glycoside that consists of six beta-D-glucose residues all linked sequentially (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It has a role as an epitope. It is a glycoside, a hexasaccharide derivative and a methyl ester.
IUPAC name: methyl 6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
SMILES: COC(=O)CCCCCO[C@@H]1O[C@H](CO)[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](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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@@H1][O][C@H1][Branch1][Ring1][C][O][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][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring1][S][O][C@H1][Ring2][Ring2][O][O][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Ring2][Branch1][P][O]
InChI: InChI=1S/C43H74O33/c1-64-19(50)5-3-2-4-6-65-38-28(59)33(21(52)14(8-45)66-38)73-40-30(61)35(23(54)16(10-47)68-40)75-42-32(63)37(25(56)18(12-49)70-42)76-43-31(62)36(24(55)17(11-48)71-43)74-41-29(60)34(22(53)15(9-46)69-41)72-39-27(58)26(57)20(51)13(7-44)67-39/h13-18,20-49,51-63H,2-12H2,1H3/t13-,14-,15-,16-,17-,18-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+/m1/s1
Topological polar surface area: 521.0
XLogP: -9.1
The molecule is the zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated. It is a conjugate acid of a N(omega)-methyl-L-arginine zwitterion.
IUPAC name: (2S)-5-[[amino(methylazaniumylidene)methyl]amino]-2-azaniumylpentanoate
SMILES: CNC(=N)NCCC[C@H]([NH3+])C(=O)O
SELFIES: [C][N][C][=Branch1][C][=N][N][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1
Topological polar surface area: 120.0
XLogP: -3.1
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-20-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h21-22,24-26,29-30,34,41-42,46H,6-20,23,27-28,31-33,35-40H2,1-5H3/b24-21-,26-22-,29-25-,34-30+/t41-,42+/m0/s1
Topological polar surface area: 131.0
XLogP: 11.5
The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a tetrol and a pentacyclic triterpenoid.
IUPAC name: (3S,3aS,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5,6,9-triol
SMILES: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C30H52O4/c1-25(2)21-16-24(33)30(8)20(28(21,6)14-12-22(25)31)10-9-19-27(5)13-11-17(26(3,4)34)18(27)15-23(32)29(19,30)7/h17-24,31-34H,9-16H2,1-8H3/t17-,18-,19+,20+,21-,22-,23-,24-,27-,28+,29-,30-/m0/s1
Topological polar surface area: 80.9
XLogP: 5.7
The molecule is a phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, a metabolite and a drug allergen. It is a phosphorodiamide, a nitrogen mustard, a peroxol and an organochlorine compound.
IUPAC name: N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
SMILES: O=P1(N(CCCl)CCCl)NC(OO)CCO1
SELFIES: [O][=P][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][C][Branch1][Ring1][O][O][C][C][O][Ring1][#C]
InChI: InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)
Topological polar surface area: 71.0
XLogP: 0.3
The molecule is an optically active form of methionine having D-configuration. It is a methionine and a D-alpha-amino acid. It is a conjugate base of a D-methioninium. It is a conjugate acid of a D-methioninate. It is an enantiomer of a L-methionine. It is a tautomer of a D-methionine zwitterion.
IUPAC name: (2R)-2-amino-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@@H](N)C(=O)O
SELFIES: [C][S][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
Topological polar surface area: 88.6
XLogP: -1.9
The molecule is a hydrate, which is the hemihydrate form of the (S)-(-) (more active) enantiomer of timolol. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).
IUPAC name: (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;hydrate
SMILES: CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1].[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1].[O]
InChI: InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1
Topological polar surface area: 217.0