introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organochlorine compound that is 7H-purin-2-amine substituted by a chloro group at position 6. It is a member of 2-aminopurines and an organochlorine compound.
IUPAC name: 6-chloro-7H-purin-2-amine
SMILES: N=c1[nH]c2ncnc-2c(Cl)[nH]1
SELFIES: [N][=C][NH1][C][=N][C][=N][C][Ring1][Branch1][=C][Branch1][C][Cl][NH1][Ring1][#Branch2]
InChI: InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
Topological polar surface area: 80.5
XLogP: 0.4
The molecule is a trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration. It is a trehalose, an alpha-D-glucoside and a beta-D-glucoside.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a monomethoxybenzene that is 6-methoxyphenol substituted by a (all-trans)-hexaprenyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite.
IUPAC name: 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxyphenol
SMILES: COc1cccc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+
Topological polar surface area: 29.5
XLogP: 12.7
The molecule is a mannotetarose consisting of three alpha-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->2), (1->2) and (1->3) glycosidic bonds.
IUPAC name: (3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@H]4[C@H](O)[C@@H](CO)OC(O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C@@H1][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][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][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5-9(29)13(33)16(36)22(40-5)44-19-14(34)10(30)7(3-27)42-24(19)45-20-15(35)11(31)6(2-26)41-23(20)43-18-12(32)8(4-28)39-21(38)17(18)37/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1
Topological polar surface area: 348.0
XLogP: -7.4
The molecule is an acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2-furoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(furan-2-carbonylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccco1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 413.0
XLogP: -4.9
The molecule is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of d(pGpG), coordinated to platinum through the N(7) atoms of both guanine moieties. It contains a 5'-d(pGpG)-3'.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;azane;platinum(2+)
SMILES: N.N.N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1.[Pt+2]
SELFIES: [N].[N].[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][S][C@H1][C][C@H1][Branch2][Ring2][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring2][C][C][=Ring2][Ring2][#Branch1][NH1][Ring2][Ring2][N].[Pt+2]
InChI: InChI=1S/C20H26N10O13P2.2H3N.Pt/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33;;;/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33);2*1H3;/q;;;+2/t7-,8-,9+,10+,11+,12+;;;/m0.../s1
Topological polar surface area: 334.0
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, a 6-carboxy-1-phenylhex-2-en-1-yl group at position 8 and 6-carboxy-1-phenylhex-2-en-3-yl groups at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
IUPAC name: (E)-7-[6-[(E)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-7-phenylhept-5-enoic acid
SMILES: O=C(O)CCC/C=C/C(c1ccccc1)c1c(O)c(C(/C=C/c2ccccc2)CCCC(=O)O)c(O)c2c1OC(c1ccccc1)CC2=O
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][/C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=O]
InChI: InChI=1S/C41H40O8/c42-32-26-33(29-18-9-3-10-19-29)49-41-37(31(28-16-7-2-8-17-28)21-11-4-12-22-34(43)44)39(47)36(40(48)38(32)41)30(20-13-23-35(45)46)25-24-27-14-5-1-6-15-27/h1-3,5-11,14-19,21,24-25,30-31,33,47-48H,4,12-13,20,22-23,26H2,(H,43,44)(H,45,46)/b21-11+,25-24+
Topological polar surface area: 141.0
XLogP: 8.0
The molecule is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 4. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 4-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,17-19,21,23,25,27-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,17+,18+,19-,21+,23-,24+/m1/s1
Topological polar surface area: 154.0
XLogP: 1.7
The molecule is a carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted into its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers. It has a role as an antineoplastic agent, a prodrug and an antimetabolite. It is a carbamate ester, an organofluorine compound and a member of cytidines.
IUPAC name: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILES: CCCCCOC(O)=Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
SELFIES: [C][C][C][C][C][O][C][Branch1][C][O][=N][C][=N][C][=Branch1][C][=O][N][Branch1][#C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring1][#C][F]
InChI: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
Topological polar surface area: 121.0
XLogP: 0.6
The molecule is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alditol and a triol.
IUPAC name: propane-1,2,3-triol
SMILES: OCC(O)CO
SELFIES: [O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Topological polar surface area: 60.7
XLogP: -1.8
The molecule is an omega-hydroxy fatty acid ascaroside that is bhos#20 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#20 and a (3R)-3,12-dihydroxylauric acid.
IUPAC name: (3R)-3-hydroxy-12-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydodecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C27H39NO8/c1-18-24(36-26(33)21-17-28-22-13-9-8-12-20(21)22)16-23(30)27(35-18)34-14-10-6-4-2-3-5-7-11-19(29)15-25(31)32/h8-9,12-13,17-19,23-24,27-30H,2-7,10-11,14-16H2,1H3,(H,31,32)/t18-,19+,23+,24+,27+/m0/s1
Topological polar surface area: 138.0
XLogP: 4.3
The molecule is a L-galactose 1-phosphate(2-) in which the anomeric center has beta-configuration. It has a role as a fundamental metabolite. It is a conjugate base of a beta-L-galactose 1-phosphate.
IUPAC name: [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][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/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m0/s1
Topological polar surface area: 163.0
XLogP: -4.0
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-amino(3-hydroxyadamantan-1-yl)acetic acid with the amino group of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile. Used in its monohydrate form for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is a member of adamantanes, a nitrile, an azabicycloalkane, a tertiary alcohol and a monocarboxylic acid amide.
IUPAC name: (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILES: N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
SELFIES: [N][#C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O]
InChI: InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
Topological polar surface area: 90.4
XLogP: 0.7
The molecule is a C13 straight-chain saturated fatty acid. It has a role as a plant metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tridecanoate.
IUPAC name: tridecanoic acid
SMILES: CCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
Topological polar surface area: 37.3
XLogP: 4.7
The molecule is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a geranyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It is a dihydroxybenzoic acid, a diterpenoid, a polyketide, a member of resorcinols and a phytocannabinoid. It derives from an olivetolic acid. It is a conjugate acid of a cannabigerolate.
IUPAC name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
SELFIES: [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][Branch1][#C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+
Topological polar surface area: 77.8
XLogP: 7.5
The molecule is loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. It has a role as a H1-receptor antagonist, an anti-allergic agent and a cholinergic antagonist.
IUPAC name: 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES: Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
SELFIES: [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][C][N][C][C][Ring1][=Branch1]
InChI: InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
Topological polar surface area: 24.9
XLogP: 4.5
The molecule is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.
IUPAC name: 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate
SMILES: O=C([O-])C(=O)C[C@H]1C=C[C@H](O)CC1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@H1][C][=C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1/t6-,7-/m0/s1
Topological polar surface area: 77.4
XLogP: 0.8
The molecule is a dicarboxylic acid comprising a glutaric acid core with a methylene group at the 2-position. It derives from a glutaric acid. It is a conjugate acid of a 2-methylideneglutarate(2-).
IUPAC name: 2-methylidenepentanedioic acid
SMILES: C=C(CCC(=O)O)C(=O)O
SELFIES: [C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)
Topological polar surface area: 74.6
XLogP: 0.1
The molecule is a 3-hydroxy monocarboxylic acid that is butyric acid which is substituted by a methyl group and a hydroxy group at positions 2 and 3, respectively. It derives from a butyric acid. It is a conjugate acid of a 2-methyl-3-hydroxybutyrate.
IUPAC name: 3-hydroxy-2-methylbutanoic acid
SMILES: CC(O)C(C)C(=O)O
SELFIES: [C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
Topological polar surface area: 57.5
XLogP: 0.0
The molecule is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of 2-hydroxyglutaryl-CoA. Major structure at pH 7.3 (Marvin 6.2.0) It is a conjugate base of a 2-hydroxyglutaryl-CoA.
IUPAC name: 5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-hydroxy-5-oxopentanoate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(O)CCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 461.0
XLogP: -6.1
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(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][=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][O]
InChI: InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H2,44,45,46)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-/m1/s1
Topological polar surface area: 119.0
XLogP: 12.0
The molecule is a tertiary alcohol that is cyclohexanol substituted at positions 1 and 2 by 3-methoxyphenyl and dimethylaminomethyl groups respectively. It is a tertiary amino compound, a tertiary alcohol and an aromatic ether. It derives from a cyclohexanol.
IUPAC name: 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
SMILES: COc1cccc(C2(O)CCCCC2CN(C)C)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][P]
InChI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
Topological polar surface area: 32.7
XLogP: 2.6
The molecule is the cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.
IUPAC name: (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
SMILES: CCN1C(=CC=CC=Cc2[o+]c3ccccc3n2CC)Oc2ccccc21
SELFIES: [C][C][N][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
Topological polar surface area: 29.5
XLogP: 5.8
The molecule is a disaccharide that is alpha-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-arabinopyranoside. It is a beta-D-arabinopyranoside and a glycosylmannose. It derives from an alpha-D-mannose.
IUPAC name: (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
SMILES: OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][P][O][C@@H1][O][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][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate acid of a daidzein(1-).
IUPAC name: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1]
InChI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Topological polar surface area: 66.8
XLogP: 2.5