introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organophosphate oxoanion that is the dianion of L-galactose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a fundamental metabolite. It is a conjugate base of a L-galactose 1-phosphate.
IUPAC name: [(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: O=P([O-])([O-])OC1O[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][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 an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-methionine. Major microspecies at pH 7.3. It is a conjugate base of a N-carbamoyl-L-methionine. It is an enantiomer of a N-carbamoyl-D-methioninate.
IUPAC name: (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILES: CSCC[C@H](NC(=N)O)C(=O)[O-]
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m0/s1
Topological polar surface area: 121.0
XLogP: 0.1
The molecule is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with ethanol. It has a role as a potassium channel blocker. It is an alpha-amino acid ester and a L-methionine derivative.
IUPAC name: ethyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILES: CCOC(=O)[C@@H](N)CCSC
SELFIES: [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][S][C]
InChI: InChI=1S/C7H15NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1
Topological polar surface area: 77.6
XLogP: 0.6
The molecule is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
IUPAC name: [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=N][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring2][C][C][C][C@][Ring2][Ring1][Branch2][C][O][Ring1][Ring1]
InChI: InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1
Topological polar surface area: 91.4
XLogP: 4.1
The molecule is an arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum. It has a role as a plant metabolite, a fragrance and an insect repellent. It is a member of benzodioxoles and an arenecarbaldehyde.
IUPAC name: 1,3-benzodioxole-5-carbaldehyde
SMILES: O=Cc1ccc2c(c1)OCO2
SELFIES: [O][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
Topological polar surface area: 35.5
XLogP: 1.1
The molecule is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a 2,4,6-trimethylphenylalanine, a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It is an enantiomer of a D-2,4,6-trimethylphenylalanine.
IUPAC name: (2S)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid
SMILES: Cc1cc(C)c(C[C@H](N)C(=O)O)c(C)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][=C]
InChI: InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1
Topological polar surface area: 63.3
XLogP: -0.3
The molecule is a benzoate ester that is methyl-4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is a benzoate ester, a methyl ester and an aryl sulfate. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a methyl-4-hydroxybenzoate O-sulfate(1-).
IUPAC name: methyl 4-sulfooxybenzoate
SMILES: COC(=O)c1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)
Topological polar surface area: 98.3
XLogP: 1.3
The molecule is a ceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d42:1). It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]pentacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
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][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C42H83NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h33,36,39-41,44-45H,4-32,34-35,37-38H2,1-3H3,(H,43,46)/b36-33+/t39?,40-,41+/m0/s1
Topological polar surface area: 69.6
XLogP: 16.9
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-methoxyphenyl)octanoyl 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]-8-(4-methoxyphenyl)octanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCc1ccc(OC)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C39H69NO10/c1-3-4-5-6-7-8-9-10-11-12-15-18-21-32(42)35(44)31(28-49-39-38(47)37(46)36(45)33(27-41)50-39)40-34(43)22-19-16-13-14-17-20-29-23-25-30(48-2)26-24-29/h23-26,31-33,35-39,41-42,44-47H,3-22,27-28H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1
Topological polar surface area: 178.0
XLogP: 7.7
The molecule is a member of the class of phenanthridines that is phenanthridine with an oxo substituent at position 6. A poly(ADP-ribose) polymerase (PARP) inhibitor, it has been shown to exhibit immunosuppressive activity. It has a role as a mutagen, an immunosuppressive agent and an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a lactam and a member of phenanthridines.
IUPAC name: 5H-phenanthridin-6-one
SMILES: Oc1nc2ccccc2c2ccccc12
SELFIES: [O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)
Topological polar surface area: 29.1
XLogP: 2.5
The molecule is the 8'-hydroxylated derivative of (+)-abscisic acid. It derives from a 2-cis-abscisic acid. It is a conjugate acid of a (+)-8'-hydroxyabscisate.
IUPAC name: (2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILES: CC1=CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/C(C)=C\C(=O)O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@][Ring1][#Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1
Topological polar surface area: 94.8
XLogP: 0.9
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]pentacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCC(C)C
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][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][Branch1][C][C][C]
InChI: InChI=1S/C48H95NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(52)49-40(38-57-48-47(56)46(55)45(54)42(37-50)58-48)44(53)41(51)35-32-29-26-24-23-25-28-31-34-39(2)3/h39-42,44-48,50-51,53-56H,4-38H2,1-3H3,(H,49,52)/t40-,41+,42+,44-,45+,46-,47+,48+/m0/s1
Topological polar surface area: 169.0
XLogP: 14.7
The molecule is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, while residue 4, N-methylleucine, has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol. It derives from a cyclosporin A metabolite M17 and a cyclosporin A metabolite M21.
IUPAC name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: CC[C@@H]1N=C(O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@H](CC(C)C)N=C(O)CN(C)C1=O
SELFIES: [C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][/C][=C][/C][O][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][N][Branch1][C][C][C][Ring2][#Branch1][C][=O]
InChI: InChI=1S/C61H109N11O13/c1-23-42-57(81)67(17)32-47(74)64-43(28-33(2)3)53(77)66-48(37(10)11)60(84)68(18)44(29-34(4)5)54(78)62-40(15)52(76)63-41(16)56(80)69(19)45(30-35(6)7)58(82)70(20)46(31-36(8)9)59(83)71(21)49(38(12)13)61(85)72(22)50(55(79)65-42)51(75)39(14)26-24-25-27-73/h24-25,33-46,48-51,73,75H,23,26-32H2,1-22H3,(H,62,78)(H,63,76)(H,64,74)(H,65,79)(H,66,77)/b25-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
Topological polar surface area: 308.0
XLogP: 6.1
The molecule is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has a role as a sphingosine-1-phosphate receptor agonist, an immunosuppressive agent and a prodrug. It is a hydrochloride and an organic salt. It contains a fingolimod(1+).
IUPAC name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrochloride
SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C].[Cl]
InChI: InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H
Topological polar surface area: 66.5
The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 4beta and 24S. It has a role as a human xenobiotic metabolite. It is an oxysterol, a 3beta-sterol, a cholestanoid, a 4-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (3S,4R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
SMILES: CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H46O3/c1-16(2)23(28)11-6-17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1
Topological polar surface area: 60.7
XLogP: 5.9
The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-methylbutyl and an ethyl group at position 5. Amobarbital has been shown to exhibit sedative and hypnotic properties.
IUPAC name: 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILES: CCC1(CCC(C)C)C(O)=NC(=O)N=C1O
SELFIES: [C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][=N][O]
InChI: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
Topological polar surface area: 75.3
XLogP: 2.1
The molecule is i have included the stereoconfiguration seen in fig. 2 of pmid:30952781 even though I cannot find direct evidence for it. I think it is based on compound 10. Please update the structure according to the evidence you trust.
IUPAC name: 2-chloro-6-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenolate
SMILES: C/C(=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1O)CC/C=C(\C)CC[C@@H]1OC1(C)C
SELFIES: [C][/C][=Branch2][Ring1][=Branch2][=C][\C][C][=C][Branch1][C][O-1][C][Branch1][Ring1][C][=O][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][O][O][C][C][/C][=C][Branch1][C][\C][C][C][C@@H1][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3/p-1/b14-9+,15-8+/t19-/m0/s1
Topological polar surface area: 72.9
XLogP: 7.2
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyicosapentaenoate and a hydroperoxy polyunsaturated fatty acid anion. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12-HPEPE.
IUPAC name: (5Z,8Z,10E,14Z,17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+
Topological polar surface area: 69.6
XLogP: 5.2
The molecule is a 16beta-hydroxy steroid that is estra-1,3,5(10)-trien-16beta-ol substituted by a methoxy group at position 3. It derives from a hydride of an estrane.
IUPAC name: (8S,9S,13R,14S,16S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]12
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H26O2/c1-19-8-7-16-15-6-4-14(21-2)9-12(15)3-5-17(16)18(19)10-13(20)11-19/h4,6,9,13,16-18,20H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 29.5
XLogP: 4.4
The molecule is a molybdenum coordination entity consisting of a cntral molybdenum in the +5 oxidation state coordinated to two oxygens and one sulfanyl group.
IUPAC name: dioxomolybdenum;sulfanide
SMILES: [Mo].[O].[O].[SH-]
SELFIES: [Mo].[OH0].[OH0].[SH1-1]
InChI: InChI=1S/Mo.2O.H2S/h;;;1H2/p-1
Topological polar surface area: 35.1
The molecule is an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 3,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,5-bisphosphate.
IUPAC name: [(1R,2S,4S,5S)-2,3,4,6-tetrahydroxy-5-phosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])O[C@@H]1C(O)[C@H](OP(=O)([O-])[O-])[C@@H](O)C(O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@@H1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1?,2-,3-,4?,5-,6+/m0/s1
Topological polar surface area: 226.0
XLogP: -6.2
The molecule is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (R)-esmolol.
IUPAC name: methyl 3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
SMILES: COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C@@H1][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C]
InChI: InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1
Topological polar surface area: 67.8
XLogP: 1.9
The molecule is a sesquiterpene lactone that is isolated from several Streptomyces species and exhibits antibiotic activity. It has a role as an antimicrobial agent, an EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor and a bacterial metabolite. It is a sesquiterpene lactone, an alpha,beta-unsaturated monocarboxylic acid, a spiro-epoxide and an organic heterotricyclic compound. It is a conjugate acid of a pentalenolactone(1-).
IUPAC name: (1R,4aR,6aR,7S,9aS)-7,8-dimethyl-2-oxospiro[4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid
SMILES: CC1=C[C@@]23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C
SELFIES: [C][C][=C][C@@][C@H1][Branch2][Ring1][#Branch2][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][Branch2][C][O][C][=Branch1][C][=O][C@][Ring1][=N][C][O][Ring1][Ring1][C@@H1][Ring2][Ring1][C][C]
InChI: InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10-,11+,14-,15-/m1/s1
Topological polar surface area: 76.1
XLogP: 0.6
The molecule is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
IUPAC name: 3-methyl-1H-pyrimidine-2,4-dione
SMILES: Cn1c(O)nccc1=O
SELFIES: [C][N][C][Branch1][C][O][=N][C][=C][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)
Topological polar surface area: 49.4
XLogP: -0.8
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-octacosanoic acid (3-oxomontanoic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a 3-oxo-octacosanoyl-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] 3-oxooctacosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=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][=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/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 406.0
XLogP: 7.0
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has a role as an antibacterial agent and an antimetabolite. It is a tautomer of a L-beta-ethynylserine.
IUPAC name: (2S,3R)-2-azaniumyl-3-hydroxypent-4-ynoate
SMILES: C#C[C@@H](O)[C@H](N)C(=O)O
SELFIES: [C][#C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H7NO3/c1-2-3(7)4(6)5(8)9/h1,3-4,7H,6H2,(H,8,9)/t3-,4+/m1/s1
Topological polar surface area: 88.0
XLogP: -3.3
The molecule is a monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a bridged compound, a cyclic acetal and a monoterpene glycoside. It derives from a paeoniflorin.
IUPAC name: [(1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfooxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
SMILES: C[C@@]12C[C@@]3(OS(=O)(=O)O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@][C][C@@][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][Branch1][Ring2][O][Ring1][O][C@][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch1][C][C@@][Ring1][=C][Ring2][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/C23H28O14S/c1-20-9-22(37-38(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1
Topological polar surface area: 216.0
XLogP: -1.4