introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A. It has a role as a bacterial metabolite. It is a benzoate ester, a cyclic acetal, a dichlorobenzene, an oligosaccharide derivative, an ortho ester, an oxaspiro compound, a member of phenols and a tertiary alpha-hydroxy ketone.
IUPAC name: [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3aS,3'aR,6S,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
SMILES: COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@@](O)(C(C)=O)[C@@H]2OCO[C@H]24)[C@@H](OC)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O
SELFIES: [C][O][C][C@H1][O][C@@H1][Branch2][Branch1][=Branch1][O][C@@H1][O][C][C@@H1][O][C@][Branch2][Ring1][C][O][C@H1][Ring1][Branch1][C@H1][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][C][O][C@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][O][C][O][C@H1][Ring1][Branch1][Ring2][Ring1][#Branch1][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch2][#Branch1][=Branch2][O][C@H1][C][C@@][Branch1][C][C][O][C][Branch2][Branch1][S][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][O][Ring2][Ring1][S][O][C@@H1][Ring2][Ring2][Branch1][C@@H1][Branch1][C][C][O][Ring2][Ring2][#Branch2][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39-,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1
Topological polar surface area: 385.0
XLogP: 0.6
The molecule is a dipeptide composed of L-aspartic acid and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-histidine.
IUPAC name: (3S)-3-amino-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
SMILES: N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1
Topological polar surface area: 158.0
XLogP: -4.4
The molecule is a monosaccharide derivative resulting from the formal condensation of the hydroxy group of 2-methyl-4-oxo-4H-pyran-3-yl beta-D-glucopyranoside with the carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a dicarboxylic acid monoester, a tertiary alcohol, a monosaccharide derivative and a beta-D-glucoside. It derives from a 3-hydroxy-2-methyl-4-pyrone, a beta-D-glucose and a 3-hydroxy-3-methylglutaric acid.
IUPAC name: 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid
SMILES: Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1
Topological polar surface area: 189.0
XLogP: -2.4
The molecule is a pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins; the L-erythro isomer occurs widely in nature. It has a role as a metabolite and a coenzyme.
IUPAC name: 2-amino-6-(1,2-dihydroxypropyl)-3H-pteridin-4-one
SMILES: CC(O)C(O)c1cnc2[nH]c(=N)nc(O)c2n1
SELFIES: [C][C][Branch1][C][O][C][Branch1][C][O][C][=C][N][=C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring1][N]
InChI: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)
Topological polar surface area: 134.0
XLogP: -2.4
The molecule is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is a conjugate acid of a 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-).
IUPAC name: 2-[(2-amino-2-oxoethyl)-(carboxylatomethyl)amino]acetate
SMILES: N=C([O-])CN(CC(=O)[O-])CC(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-2
Topological polar surface area: 127.0
XLogP: -2.6
The molecule is a tripeptide composed of L-proline, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a L-proline and a L-arginine.
IUPAC name: (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H28N6O4/c17-16(18)20-8-2-5-11(21-13(23)10-4-1-7-19-10)14(24)22-9-3-6-12(22)15(25)26/h10-12,19H,1-9H2,(H,21,23)(H,25,26)(H4,17,18,20)/t10-,11-,12-/m0/s1
Topological polar surface area: 163.0
XLogP: -4.8
The molecule is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid and a benzoate ester. It derives from a tropine.
IUPAC name: [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
SMILES: Cc1cc(C)cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16?
Topological polar surface area: 29.5
XLogP: 3.7
The molecule is an aryl sulfate that is phenol bearing an O-sulfo substituent. It has a role as a human xenobiotic metabolite. It derives from a phenol. It is a conjugate acid of a phenyl sulfate.
IUPAC name: phenyl hydrogen sulfate
SMILES: O=S(=O)(O)Oc1ccccc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
Topological polar surface area: 72.0
XLogP: 0.8
The molecule is a nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters. It has a role as an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor, a vasodilator agent, an apoptosis inhibitor, a bacterial metabolite, an EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor and an antimalarial. It is a nitroso compound, an olefinic compound and a hydrazone.
IUPAC name: N-[(E)-[(2E,4E,7E)-undeca-2,4,7-trienylidene]amino]nitrous amide
SMILES: CCC/C=C/C/C=C/C=C/C=N/N=NO
SELFIES: [C][C][C][/C][=C][/C][/C][=C][/C][=C][/C][=N][/N][=N][O]
InChI: InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)/b5-4+,8-7+,10-9+,12-11+
Topological polar surface area: 53.8
XLogP: 3.4
The molecule is an organic sodium salt that is the monosodium of globostellatic acid A. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate A(1-).
IUPAC name: sodium;(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(\C)C(=O)/C=C/C(C)=C/C=C/C(C)(C)O)C(=O)C[C@@H]23)[C@@]1(C)C(=O)[O-].[Na+]
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring2][S][C][C][C@][Branch1][C][C][/C][=Branch2][Ring1][#Branch2][=C][Branch1][C][\C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][=Branch1][C@@][Ring2][Ring1][#C][Branch1][C][C][C][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C32H44O7.Na/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7;/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37);/q;+1/p-1/b12-11+,15-9+,19-10+,27-20+;/t24-,25+,26-,30+,31+,32-;/m1./s1
Topological polar surface area: 121.0
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has a role as a metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydroxyphenylpyruvate.
IUPAC name: 3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid
SMILES: O=C(O)C(=O)Cc1ccc(O)c(O)c1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)
Topological polar surface area: 94.8
XLogP: 0.6
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[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][Branch1][C][O][=N][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][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/C48H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40-42,44-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40-,41+,42+,44-,45-,46-,47+,48-/m0/s1
Topological polar surface area: 169.0
XLogP: 15.0
The molecule is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. It is a pyrimidone, a N-substituted putrescine, a secondary amino compound, a tertiary amino compound and a pyrimidine nucleobase. It derives from a thymine.
IUPAC name: 5-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione
SMILES: NCCCCNCc1cnc(O)nc1O
SELFIES: [N][C][C][C][C][N][C][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C9H16N4O2/c10-3-1-2-4-11-5-7-6-12-9(15)13-8(7)14/h6,11H,1-5,10H2,(H2,12,13,14,15)
Topological polar surface area: 96.2
XLogP: -1.9
The molecule is a charged berberine alkaloid obtained by N-methylation of (S)-scoulerine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a quaternary ammonium ion and a berberine alkaloid. It derives from a (S)-scoulerine.
IUPAC name: (7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol
SMILES: COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C[N@+]1(C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][N@+1][Ring1][=N][Branch1][C][C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
Topological polar surface area: 58.9
XLogP: 2.6
The molecule is a carboxamide, the structure of which is that of acetamide substituted on carbon by a 2',3-dimethyl-2,4'-bipyridin-5-yl group and on nitrogen by a 5-(pyrazin-2-yl)pyridin-2-yl group. It is a highly potent, selective and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has a role as a Wnt signalling inhibitor. It is a member of bipyridines, a member of pyrazines, a member of pyridines and a secondary carboxamide. It derives from an acetamide.
IUPAC name: 2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-N-(5-pyrazin-2-ylpyridin-2-yl)acetamide
SMILES: Cc1cc(-c2ncc(CC(O)=Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1
SELFIES: [C][C][=C][C][Branch2][Ring2][=Branch1][C][=N][C][=C][Branch2][Ring1][=Branch2][C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=N][Ring2][Ring1][=N]
InChI: InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
Topological polar surface area: 93.6
XLogP: 1.8
The molecule is trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion, a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 6-phospho-5-dehydro-2-deoxy-D-gluconic acid.
IUPAC name: (3R,4S)-3,4-dihydroxy-5-oxo-6-phosphonatooxyhexanoate
SMILES: O=C([O-])C[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1
Topological polar surface area: 170.0
XLogP: -3.1
The molecule is a phosphatidylethanolamine 36:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1
Topological polar surface area: 139.0
XLogP: 12.8
The molecule is a mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It contains a lopinavir and a ritonavir.
IUPAC name: (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILES: CC(C)c1nc(CN(C)C(O)=N[C@H](C(O)=N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)N=C(O)OCc2cncs2)C(C)C)cs1.Cc1cccc(C)c1OCC(O)=N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)N=C(O)[C@H](C(C)C)N1CCCN=C1O
SELFIES: [C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][P][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C].[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C37H48N6O5S2.C37H48N4O5/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30;1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46);5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t28-,31-,32-,33-;30-,31-,32-,34-/m00/s1
Topological polar surface area: 322.0
The molecule is a tricarboxylic acid monoanion. It is a conjugate base of a benzene-1,3,5-tricarboxylic acid. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(2-).
IUPAC name: 3,5-dicarboxybenzoate
SMILES: O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N]
InChI: InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1
Topological polar surface area: 115.0
XLogP: 1.1
The molecule is a 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a conjugate acid of a clorazepic acid anion.
IUPAC name: 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
SMILES: O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1O
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
Topological polar surface area: 78.8
XLogP: 3.3
The molecule is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4', a prenyl group at position 3 and a 3-methylbut-1-en-3-yl group at position 8. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a metabolite and a plant metabolite.
IUPAC name: 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)chromen-4-one
SMILES: C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][Ring2]
InChI: InChI=1S/C25H26O6/c1-6-25(4,5)21-19(29)12-18(28)20-22(30)16(9-7-13(2)3)23(31-24(20)21)15-10-8-14(26)11-17(15)27/h6-8,10-12,26-29H,1,9H2,2-5H3
Topological polar surface area: 107.0
XLogP: 6.2
The molecule is a member of the class of chromenes that is 2H-1-benzopyran-8-methanol diacetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, an acetate ester, a monomethoxybenzene and a diester.
IUPAC name: [7-acetyloxy-4-ethyl-3-(4-methoxyphenyl)-2,2-dimethylchromen-8-yl]methyl acetate
SMILES: CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(OC(C)=O)c2COC(C)=O
SELFIES: [C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][S][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C25H28O6/c1-7-19-20-12-13-22(30-16(3)27)21(14-29-15(2)26)24(20)31-25(4,5)23(19)17-8-10-18(28-6)11-9-17/h8-13H,7,14H2,1-6H3
Topological polar surface area: 71.1
XLogP: 3.8
The molecule is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11E)-octadecenoyl-CoA. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11E)-octadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-octadec-11-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC/C=C/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][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9+/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.5