introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose. It derives from a hydride of a N-acetyl-D-glucosamine.
IUPAC name: N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][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][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane.
IUPAC name: 1,4-dioxane
SMILES: C1COCCO1
SELFIES: [C][C][O][C][C][O][Ring1][=Branch1]
InChI: InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
Topological polar surface area: 18.5
XLogP: -0.3
The molecule is zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an allysine.
IUPAC name: 2-azaniumyl-6-oxohexanoate
SMILES: NC(CCCC=O)C(=O)O
SELFIES: [N][C][Branch1][=Branch1][C][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)
Topological polar surface area: 84.8
XLogP: -2.6
The molecule is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a triol.
IUPAC name: 7-methoxy-6-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
SMILES: COc1cc2oc(=O)ccc2cc1[C@@H](O)[C@H](O)C(C)(C)O
SELFIES: [C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][=C][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m1/s1
Topological polar surface area: 96.2
XLogP: 0.3
The molecule is a class of N,N-dihydroxy-alpha-amino-acids consisting of homologues of N,N-dihydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-alpha-amino acid and a methyl sulfide. It is a conjugate acid of a N,N-dihydroxy-L-polyhomomethioninate.
IUPAC name: (2S)-2-(dihydroxyamino)-5-methylsulfanylpentanoic acid
SMILES: CSCCC[C@@H](C(=O)O)N(O)O
SELFIES: [C][S][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][O][O]
InChI: InChI=1S/C6H13NO4S/c1-12-4-2-3-5(6(8)9)7(10)11/h5,10-11H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 106.0
XLogP: -2.0
The molecule is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.
IUPAC name: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
Topological polar surface area: 54.4
XLogP: 3.5
The molecule is a tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a tertiary alcohol and a member of monofluorobenzenes.
IUPAC name: 1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILES: OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
SELFIES: [O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
InChI: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
Topological polar surface area: 50.9
XLogP: 2.3
The molecule is dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3. It is a conjugate base of a 2-methylideneglutaric acid.
IUPAC name: 2-methylidenepentanedioate
SMILES: C=C(CCC(=O)[O-])C(=O)[O-]
SELFIES: [C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2
Topological polar surface area: 80.3
XLogP: 1.4
The molecule is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
IUPAC name: 4-nitrobenzaldehyde
SMILES: O=Cc1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
Topological polar surface area: 62.9
XLogP: 1.6
The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-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] decanethioate
SMILES: CCCCCCCCCC(=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][=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/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 389.0
XLogP: -1.6
The molecule is a long-chain primary fatty alcohol that is tridecan-1-ol substituted a methyl group at position 12. It derives from a hydride of a tridecane.
IUPAC name: 12-methyltridecan-1-ol
SMILES: CC(C)CCCCCCCCCCCO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C14H30O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h14-15H,3-13H2,1-2H3
Topological polar surface area: 20.2
XLogP: 5.9
The molecule is a 3-hydroxyaspartic acid that has R configuration at the carbon bearing the amino group. It has a role as a fungal metabolite. It is a D-aspartic acid derivative, a D-alpha-amino acid and a 3-hydroxyaspartic acid. It is an enantiomer of a 3-hydroxy-L-aspartic acid.
IUPAC name: (2R)-2-amino-3-hydroxybutanedioic acid
SMILES: N[C@@H](C(=O)O)C(O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m1/s1
Topological polar surface area: 121.0
XLogP: -4.4
The molecule is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (S)-enantiomer of orciprenaline. It is a conjugate base of a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline.
IUPAC name: 5-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
SMILES: CC(C)NC[C@@H](O)c1cc(O)cc(O)c1
SELFIES: [C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1
Topological polar surface area: 72.7
XLogP: 0.7
The molecule is a branched amino trisaccharide consisting of 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by a alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-D-GlcpNAc and an alpha-L-Fucp-(1->6)-D-GlcpNAc.
IUPAC name: N-[(3R,4R,5S,6R)-2,5-dihydroxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C20H35NO14/c1-5-10(23)13(26)15(28)19(32-5)31-4-8-12(25)17(9(18(30)34-8)21-7(3)22)35-20-16(29)14(27)11(24)6(2)33-20/h5-6,8-20,23-30H,4H2,1-3H3,(H,21,22)/t5-,6-,8+,9+,10+,11+,12+,13+,14+,15-,16-,17+,18?,19+,20-/m0/s1
Topological polar surface area: 237.0
XLogP: -5.3
The molecule is a carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has a role as a muscle relaxant.
IUPAC name: [2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
SMILES: CCCC(C)(COC(=N)O)COC(O)=NC(C)C
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C][O][C][Branch1][C][O][=N][C][Branch1][C][C][C]
InChI: InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
Topological polar surface area: 90.6
XLogP: 1.9
The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted by a carboxy, benzyl and benzylidene groups at positions 2, 2 and 4, respectively. It is a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii. It has a role as a fungal metabolite. It is a monocarboxylic acid, a dioxolane and a member of benzenes. It is a conjugate acid of a phenguignardate.
IUPAC name: (2S,4Z)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylic acid
SMILES: O=C1O[C@@](Cc2ccccc2)(C(=O)O)O/C1=C\c1ccccc1
SELFIES: [O][=C][O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][/C][Ring1][#C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H14O5/c19-16-15(11-13-7-3-1-4-8-13)22-18(23-16,17(20)21)12-14-9-5-2-6-10-14/h1-11H,12H2,(H,20,21)/b15-11-/t18-/m0/s1
Topological polar surface area: 72.8
XLogP: 3.7
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with the 5-hydroxy group of (+)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a cis-caffeic acid and a (+)-quinic acid.
IUPAC name: (1S,3R,4R,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES: O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][P][/C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14-,16+/m1/s1
Topological polar surface area: 165.0
XLogP: -0.4
The molecule is a phosphatidylethanolamine 32:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN
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][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1
Topological polar surface area: 139.0
XLogP: 11.5
The molecule is a pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group. It is a pyrimidinothiazolopyrimidine, an organic diphosphate and a secondary alcohol.
IUPAC name: 2-[(3S)-3-[(1S)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate
SMILES: CC1=C(CCOP(=O)(O)OP(=O)(O)O)S[C@@]2([C@H](C)O)Nc3nc(C)ncc3CN12
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][S][C@@][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][N][Ring2][Ring1][N][Ring1][=C]
InChI: InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1
Topological polar surface area: 200.0
XLogP: -1.2
The molecule is a galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an icosanoic acid.
IUPAC name: N-[(2S,3R,4E,14Z)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,14-dien-2-yl]icosanamide
SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][/C][=C][\C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h8,10,31,33,37-39,41-44,46-47,49-51H,3-7,9,11-30,32,34-36H2,1-2H3,(H,45,48)/b10-8-,33-31+/t37-,38+,39+,41-,42-,43+,44+/m0/s1
Topological polar surface area: 149.0
XLogP: 12.5
The molecule is an organic cation that is the conjugate acid of phenazopyridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenazopyridine.
IUPAC name: hydron;3-phenyldiazenylpyridine-2,6-diamine
SMILES: Nc1[nH]c(=[NH2+])ccc1N=Nc1ccccc1
SELFIES: [N][C][NH1][C][=Branch1][C][=NH2+1][C][=C][C][=Ring1][#Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/p+1
Topological polar surface area: 89.6
The molecule is a member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285鈩? liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction. It has a role as a polar aprotic solvent. It is a sulfone and a member of tetrahydrothiophenes. It derives from a hydride of a tetrahydrothiophene.
IUPAC name: thiolane 1,1-dioxide
SMILES: O=S1(=O)CCCC1
SELFIES: [O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
Topological polar surface area: 42.5
XLogP: -0.8
The molecule is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has a role as a dermatologic drug, an antineoplastic agent, a photosensitizing agent, a cross-linking reagent and a plant metabolite. It is a member of psoralens and an aromatic ether. It derives from a psoralen.
IUPAC name: 9-methoxyfuro[3,2-g]chromen-7-one
SMILES: COc1c2occc2cc2ccc(=O)oc12
SELFIES: [C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1]
InChI: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
Topological polar surface area: 48.7
XLogP: 1.9
The molecule is an amino trisaccharide comprised of an 6-sulfated beta-D-galactopyranosyl residue, a 2-acetamido-beta-D-glucopyranosyl residue, and a 2-acetamido-D-galactopyranosyl reidue joined in sequence by (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide sulfate and an amino trisaccharide.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
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](COS(=O)(=O)O)[C@H](O)[C@H](O)[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][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C22H38N2O19S/c1-6(27)23-11-15(31)18(42-22-17(33)16(32)13(29)10(41-22)5-38-44(35,36)37)9(4-26)40-21(11)43-19-12(24-7(2)28)20(34)39-8(3-25)14(19)30/h8-22,25-26,29-34H,3-5H2,1-2H3,(H,23,27)(H,24,28)(H,35,36,37)/t8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18-,19-,20?,21+,22+/m1/s1
Topological polar surface area: 338.0
XLogP: -7.3
The molecule is an octadecadienoate obtained by deprotonation of the carboxy group of (6Z,9Z)-octadecadienoic acid; major species at pH 7.3. It is a conjugate base of a (6Z,9Z)-octadecadienoic acid.
IUPAC name: (6Z,9Z)-octadeca-6,9-dienoate
SMILES: CCCCCCCC/C=C\C/C=C\CCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,19,20)/p-1/b10-9-,13-12-
Topological polar surface area: 40.1
XLogP: 7.2
The molecule is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-).
IUPAC name: phosphonatoformate
SMILES: O=C([O-])P(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3
Topological polar surface area: 103.0
XLogP: -1.3
The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2, 2 and 4 and a 4-fluorophenyl group at position 3 respectively. It is a member of monofluorobenzenes, an acetate ester and a member of chromenes.
IUPAC name: [3-(4-fluorophenyl)-2,2,4-trimethylchromen-7-yl] acetate
SMILES: CC(=O)Oc1ccc2c(c1)OC(C)(C)C(c1ccc(F)cc1)=C2C
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S][C]
InChI: InChI=1S/C20H19FO3/c1-12-17-10-9-16(23-13(2)22)11-18(17)24-20(3,4)19(12)14-5-7-15(21)8-6-14/h5-11H,1-4H3
Topological polar surface area: 35.5
XLogP: 3.8
The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (R)-tetrindole and methanesulfonic acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole mesylate.
IUPAC name: (5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
SMILES: CS(=O)(=O)O.c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@@H]3CCC1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][Ring1][=N][C][C][N][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C20H26N2.CH4O3S/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h9-10,13-14,18,21H,1-8,11-12H2;1H3,(H,2,3,4)/t18-;/m1./s1
Topological polar surface area: 79.7
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is a tautomer of a Gly-Pro.
IUPAC name: (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate
SMILES: NCC(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1
Topological polar surface area: 88.1
XLogP: -3.2