introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phytoceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1
Topological polar surface area: 89.8
XLogP: 17.6
The molecule is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has R configuration at position 1 and S configuration at position 6. It is an enantiomer of a (+)-car-3-ene.
IUPAC name: (1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
SMILES: CC1=CC[C@H]2[C@@H](C1)C2(C)C
SELFIES: [C][C][=C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is a steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-sulfate.
IUPAC name: [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C[C@]12CC[C@@H]3c4cc([O-])c(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch1][C][O-1][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][C@H1][Ring1][S][C@@H1][Ring2][Ring1][Ring2][C][C][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H24O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,17,19-20H,2-7H2,1H3,(H,21,22,23)/p-1/t11-,12+,14-,17-,18-/m0/s1
Topological polar surface area: 115.0
XLogP: 3.0
The molecule is a pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is a pyrimidone and an organobromine compound.
IUPAC name: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione
SMILES: CCC(C)n1c(O)nc(C)c(Br)c1=O
SELFIES: [C][C][C][Branch1][C][C][N][C][Branch1][C][O][=N][C][Branch1][C][C][=C][Branch1][C][Br][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
Topological polar surface area: 49.4
XLogP: 2.1
The molecule is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2R,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a polyphenol, an aromatic ketone and a member of 4'-hydroxyflavanones.
IUPAC name: (2R)-2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
SMILES: CC1=C[C@@H](c2cc([C@H]3CC(=O)c4ccc(O)cc4O3)c(O)cc2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1
SELFIES: [C][C][=C][C@@H1][Branch2][Ring2][Branch1][C][=C][C][Branch2][Ring1][Branch1][C@H1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring2][N]
InChI: InChI=1S/C35H30O10/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33-,34-/m1/s1
Topological polar surface area: 185.0
XLogP: 4.9
The molecule is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-).
IUPAC name: (2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: Cc1onc(-c2c(F)cccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
SELFIES: [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
Topological polar surface area: 138.0
XLogP: 2.6
The molecule is a triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has a role as a metabolite. It derives from a C30 botryococcene.
IUPAC name: (6E,10R,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene
SMILES: C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CCC(C)C(=C)C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][=C][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][/C][=C][/C@H1][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][C][Branch1][C][C][C][=Branch1][C][=C][C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31-/m1/s1
Topological polar surface area: 0.0
XLogP: 12.3
The molecule is a very long-chain omega-6 fatty acid that is octacosanoic acid having five double bonds located at positions 10, 13, 16, 19 and 22 (the 10Z,13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate.
IUPAC name: (10Z,13Z,16Z,19Z,22Z)-octacosa-10,13,16,19,22-pentaenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-27H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 10.2
The molecule is an organophosphate oxoanion that is the dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of an aldehydo-D-arabinose 5-phosphate.
IUPAC name: [(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentyl] phosphate
SMILES: O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1
Topological polar surface area: 150.0
XLogP: -3.6
The molecule is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. It has a role as a water-soluble vitamin, a vitamin C, a food antioxidant, a flour treatment agent, a coenzyme, a plant metabolite, a human metabolite, a Daphnia magna metabolite and a reducing agent. It contains a L-ascorbate.
IUPAC name: sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
SMILES: O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]
SELFIES: [O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][O].[Na+1]
InChI: InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1
Topological polar surface area: 110.0
The molecule is a sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group. It is a conjugate acid of a methionine.
IUPAC name: (1-carboxy-3-methylsulfanylpropyl)azanium
SMILES: CSCCC([NH3+])C(=O)O
SELFIES: [C][S][C][C][C][Branch1][C][NH3+1][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)/p+1
Topological polar surface area: 90.2
XLogP: -1.9
The molecule is an N-acyl-L-alpha-amino acid that is L-methionine sulfoximine in which a hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-methionine derivative, a N-acyl-L-alpha-amino acid and a sulfoximide. It is a conjugate acid of a N-acetyl-L-methionine sulfoximine(1-).
IUPAC name: (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoic acid
SMILES: CC(O)=N[C@@H](CCS(C)(=N)=O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=N][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4S/c1-5(10)9-6(7(11)12)3-4-14(2,8)13/h6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1
Topological polar surface area: 116.0
XLogP: 0.2
The molecule is a long-chain fatty alcohol that is heptadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has a role as a plant metabolite. It is a long-chain primary fatty alcohol and a primary alcohol.
IUPAC name: heptadecan-1-ol
SMILES: CCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
Topological polar surface area: 20.2
XLogP: 7.8
The molecule is the alpha-anomer of D-mannose 6-phosphate. It has a role as an epitope. It derives from a beta-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-).
IUPAC name: [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1
Topological polar surface area: 157.0
XLogP: -4.2
The molecule is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It is an organic chloride salt and a ruthenium coordination entity. It contains a 2,2'-bipyridine and a tris(2,2'-bipyridine)ruthenium(II).
IUPAC name: 2-pyridin-2-ylpyridine;ruthenium(2+);dichloride
SMILES: [Cl-].[Cl-].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
SELFIES: [Cl-1].[Cl-1].[Ru+2].[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N].[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N].[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N]
InChI: InChI=1S/3C10H8N2.2ClH.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h3*1-8H;2*1H;/q;;;;;+2/p-2
Topological polar surface area: 77.3
The molecule is a linear tetrasaccharide consisting of two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->3), (1->3) and (1->3) linkages.
IUPAC name: (2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[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]3O)[C@@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][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][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O20/c1-5-9(28)18(16(35)23(38-5)43-19-11(30)7(3-26)39-21(37)15(19)34)42-24-17(36)20(12(31)8(4-27)41-24)44-22-14(33)13(32)10(29)6(2-25)40-22/h5-37H,2-4H2,1H3/t5-,6+,7+,8+,9-,10+,11+,12+,13-,14-,15+,16+,17-,18+,19-,20-,21+,22-,23-,24-/m0/s1
Topological polar surface area: 328.0
XLogP: -6.9
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-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] (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriaconta-12,15,18,21,24,27-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 406.0
XLogP: 3.7
The molecule is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Topological polar surface area: 37.3
XLogP: 3.2
The molecule is an N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder. It has a role as a dopamine agonist, a second generation antipsychotic and a serotonergic antagonist. It is a member of ureas, a N-alkylpiperazine, a N-arylpiperazine and a dichlorobenzene. It is a conjugate base of a cariprazine(1+).
IUPAC name: 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILES: CN(C)C(O)=NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
SELFIES: [C][N][Branch1][C][C][C][Branch1][C][O][=N][C][C][C][C][Branch2][Ring1][=Branch2][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)
Topological polar surface area: 38.8
XLogP: 4.3
The molecule is a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl. It is a phosphatidylcholine 13:0 and a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine. It derives from a heptanoic acid and a hexanoic acid.
IUPAC name: [(2R)-2-heptanoyloxy-3-hexanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][O][C][=Branch1][C][=O][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/C21H42NO8P/c1-6-8-10-12-14-21(24)30-19(17-27-20(23)13-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1
Topological polar surface area: 111.0
XLogP: 3.2
The molecule is conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a 3-oxo monocarboxylic acid anion and a flavonoid oxoanion. It is a conjugate base of a biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-).
IUPAC name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate
SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])c3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=C][O][C][=C][C][Branch2][Ring1][#C][O][C@@H1][O][C@H1][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][=C][C][Branch1][C][O-1][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N][=O][C][=C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t17-,22-,23+,24-,25-/m1/s1
Topological polar surface area: 201.0
XLogP: 1.6
The molecule is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. It has a role as a bacterial metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a xenobiotic and an environmental contaminant.
IUPAC name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES: C=C1C(O)=N[C@H](C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C(=O)O)[C@H](C)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(O)=N[C@@H](C(=O)O)CCC(=O)N1C
SELFIES: [C][=C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#Branch2][/C][=C][/C][Branch1][C][C][=C][/C@H1][Branch1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][Branch1][C]
InChI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
Topological polar surface area: 343.0
XLogP: 2.3
The molecule is a monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a delta-lactam, a hemiaminal, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a brucine.
IUPAC name: (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILES: COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@]43O
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@][C][C][N][C][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C@H1][Ring1][#C][C@H1][Ring1][#Branch1][C@H1][Ring1][N][C][C@][Ring1][S][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1
Topological polar surface area: 71.5
XLogP: 1.8
The molecule is an L-alanine derivative consisting of an N-acetyl-D-muramoyl group attached to L-alanine via an amide linkage. It is a glyco-amino acid and a L-alanine derivative. It is a conjugate acid of a N-acetyl-D-muramoyl-L-alaninate.
IUPAC name: (2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=O)O
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][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14?/m0/s1
Topological polar surface area: 175.0
XLogP: -2.3
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropyl] phosphate
SMILES: CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h7-8,21,24H,2-6,9-20,23H2,1H3,(H,26,27)/b8-7-/t21-/m1/s1
Topological polar surface area: 133.0
XLogP: 4.2