introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#35. It derives from an oscr#35. It is a conjugate acid of an oscr#35-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] (E)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyicos-2-enethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][O][O][C][C][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][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][=N][O]
InChI: InChI=1S/C47H82N7O21P3S/c1-32-33(55)27-34(56)46(72-32)69-25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-37(58)79-26-24-49-36(57)22-23-50-44(61)41(60)47(2,3)29-71-78(67,68)75-77(65,66)70-28-35-40(74-76(62,63)64)39(59)45(73-35)54-31-53-38-42(48)51-30-52-43(38)54/h19,21,30-35,39-41,45-46,55-56,59-60H,4-18,20,22-29H2,1-3H3,(H,49,57)(H,50,61)(H,65,66)(H,67,68)(H2,48,51,52)(H2,62,63,64)/b21-19+/t32-,33+,34+,35+,39+,40+,41-,45+,46+/m0/s1
Topological polar surface area: 448.0
XLogP: 2.0
The molecule is a triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a Mycoplasma genitalium metabolite. It is a member of triazolopyrimidines, an aromatic amine and a nucleobase analogue.
IUPAC name: 2H-triazolo[4,5-d]pyrimidin-7-amine
SMILES: Nc1ncnc2[nH]nnc12
SELFIES: [N][C][=N][C][=N][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)
Topological polar surface area: 93.4
XLogP: -0.7
The molecule is a sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. It derives from a benzoic acid. It is a conjugate acid of a 4-sulfobenzoate(1-) and a 4-sulfonatobenzoate(2-).
IUPAC name: 4-sulfobenzoic acid
SMILES: O=C(O)c1ccc(S(=O)(=O)O)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
Topological polar surface area: 100.0
XLogP: 0.2
The molecule is a hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It contains a pyridoxaminium(1+).
IUPAC name: 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
SMILES: Cc1ncc(CO)c(CN)c1O.Cl
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][N][=C][Ring1][#Branch2][O].[Cl]
InChI: InChI=1S/C8H12N2O2.ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;/h3,11-12H,2,4,9H2,1H3;1H
Topological polar surface area: 79.4
The molecule is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as a fungal metabolite, an antibacterial agent and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate.
IUPAC name: 2,4-dihydroxy-3,6-dimethylbenzoic acid
SMILES: Cc1cc(O)c(C)c(O)c1C(=O)O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13)
Topological polar surface area: 77.8
XLogP: 2.0
The molecule is an organophosphate oxoanion resulting from the removal of all six protons from the phosphate groups of adenosine 5'-pentaphosphate; the major species at pH 7.3. It is a conjugate base of an adenosine 5'-(hexahydrogen pentaphosphate).
IUPAC name: [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-6/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 389.0
XLogP: -8.4
The molecule is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.
IUPAC name: 1H-pyrazole
SMILES: c1cn[nH]c1
SELFIES: [C][C][=N][NH1][C][=Ring1][Branch1]
InChI: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
Topological polar surface area: 28.7
XLogP: 0.3
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2.
IUPAC name: [(2R)-2-[(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]2C[C@H]1OO2)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Branch1][=Branch1][/C][=C][/C@@H1][C@@H1][Branch2][Ring2][Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C@H1][Ring2][Ring1][=N][O][O][Ring1][Branch1][O][O]
InChI: InChI=1S/C28H50NO11P/c1-5-6-9-12-22(38-32)15-16-25-24(26-19-27(25)40-39-26)13-10-7-8-11-14-28(31)37-23(20-30)21-36-41(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30H,5-6,8-9,11-14,17-21H2,1-4H3,(H-,32,33,34)/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1
Topological polar surface area: 153.0
XLogP: 2.2
The molecule is a prostaglandins A. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin A2(1-).
IUPAC name: (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
Topological polar surface area: 74.6
XLogP: 3.6
The molecule is a 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antioxidant, an anti-inflammatory agent, a metabolite and a plant metabolite. It is a 3'-hydroxyflavonoid, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a fisetin(1-).
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
Topological polar surface area: 107.0
XLogP: 2.0
The molecule is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a seneciphylline.
IUPAC name: [(1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-14-oxido-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
SMILES: C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)OC(C)=O)[C@H]23
SELFIES: [C][=C][C][/C][=Branch1][Ring1][=C][/C][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Branch1][C][C][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][Ring1][Ring1][S]
InChI: InChI=1S/C20H25NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-,21?/m1/s1
Topological polar surface area: 97.0
XLogP: 0.7
The molecule is a phosphatidylserine 38:4 that is the conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)[O-]
SELFIES: [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][Branch2][C][O][C][=Branch1][C][=O][C][C][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][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1
Topological polar surface area: 179.0
XLogP: 10.7
The molecule is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose residue is 4-dehydroxylated and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C21H37NO14/c1-7-13(27)15(29)16(30)21(32-7)36-18-12(22-8(2)25)19(31-3)34-11(6-24)17(18)35-20-14(28)10(26)4-9(5-23)33-20/h7,9-21,23-24,26-30H,4-6H2,1-3H3,(H,22,25)/t7-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1
Topological polar surface area: 226.0
XLogP: -4.9
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups and protonation of the amino group from D-glucosaminate 6-phosphate. It is a conjugate base of a D-glucosaminic acid 6-phosphate.
IUPAC name: (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
SMILES: N[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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]
InChI: InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 201.0
XLogP: -6.5
The molecule is a pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.
IUPAC name: 8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILES: Oc1nc(O)c2ncnnc2n1
SELFIES: [O][C][=N][C][Branch1][C][O][=C][N][=C][N][=N][C][Ring1][=Branch1][=N][Ring1][O]
InChI: InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)
Topological polar surface area: 96.9
XLogP: -1.6
The molecule is the (S)-enantiomer of 2-hydroxylauric acid. It is a 2-hydroxydodecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxylauric acid.
IUPAC name: (2S)-2-hydroxydodecanoic acid
SMILES: CCCCCCCCCC[C@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1
Topological polar surface area: 57.5
XLogP: 4.2
The molecule is a racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has a role as an antibacterial drug. It is a racemate, an imidazole antifungal drug and a conazole antifungal drug. It contains a (S)-fenticonazole nitrate and a (R)-fenticonazole nitrate.
IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid
SMILES: Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)
Topological polar surface area: 118.0
The molecule is zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is a tautomer of a taurocyamine.
IUPAC name: 2-(diaminomethylideneazaniumyl)ethanesulfonate
SMILES: N=C(N)NCCS(=O)(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
Topological polar surface area: 132.0
XLogP: -2.5
The molecule is a monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has a role as an antihypertensive agent. It is a monomethoxybenzene and a monocarboxylic acid amide.
IUPAC name: (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(O)=NCC(C)(C)C(=N)O)C(C)C)C(C)C)ccc1OC
SELFIES: [C][O][C][C][C][O][C][=C][C][Branch2][Ring2][S][C][C@@H1][Branch2][Ring2][=Branch1][C][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=N][O][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#C][O][C]
InChI: InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
Topological polar surface area: 146.0
XLogP: 3.5
The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a prostaglandins G, a peroxol, an olefinic compound, an organic peroxide and a bridged compound. It derives from a prostaglandin G2.
IUPAC name: 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(CO)CO)[C@@H]2C[C@H]1OO2)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring2][Ring2][/C][=C][/C@@H1][C@@H1][Branch2][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O][C@@H1][C][C@H1][Ring2][Ring1][Ring1][O][O][Ring1][Branch1][O][O]
InChI: InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1
Topological polar surface area: 115.0
XLogP: 2.8
The molecule is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 1 and 7, and by methyl groups at the 3, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.
IUPAC name: 10,18-dihydroxy-2,4,7,16-tetramethyl-13,20-dioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),4,9,14,16,18-hexaene-6,8,11-trione
SMILES: CC1=CC(=O)C2(C)C(=O)C3=C(O)C(=O)C4=C(Oc5c(O)cc(C)cc5O4)C3(C)C12
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][Ring1][N][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H18O7/c1-8-5-10(23)16-11(6-8)28-17-15(26)14(25)13-19(27)21(3)12(24)7-9(2)18(21)22(13,4)20(17)29-16/h5-7,18,23,25H,1-4H3
Topological polar surface area: 110.0
XLogP: 2.8
The molecule is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite.
IUPAC name: benzene-1,2,3-triol
SMILES: Oc1cccc(O)c1O
SELFIES: [O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Topological polar surface area: 60.7
XLogP: 0.5
The molecule is a sesquiterpenoid with antimicrobial properties. It has a role as an antimicrobial agent. It is a spiro-epoxide, a secondary alcohol and a sesquiterpenoid.
IUPAC name: (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILES: CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
SELFIES: [C][O][C@@H1][C@H1][Branch1][C][O][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@H1][Ring1][=Branch2][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1
Topological polar surface area: 54.5
XLogP: 1.7
The molecule is an optically active version of thioproline having D-configuration. It has a role as an antioxidant. It is a thioproline and a D-alpha-amino acid.
IUPAC name: (4S)-1,3-thiazolidine-4-carboxylic acid
SMILES: O=C(O)[C@H]1CSCN1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][S][C][N][Ring1][Branch1]
InChI: InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1
Topological polar surface area: 74.6
XLogP: -2.3
The molecule is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-deca-2,4-dienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2E,4E)-deca-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCC/C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-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/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 400.0
XLogP: -2.4
The molecule is a methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has a role as a xenobiotic metabolite and a fragrance.
IUPAC name: (4-methylphenyl)methanol
SMILES: Cc1ccc(CO)cc1
SELFIES: [C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Topological polar surface area: 20.2
XLogP: 1.6
The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is an organochlorine compound and a member of monohydroxy-1,4-benzoquinones. It is a conjugate acid of a 2-chloro-6-hydroxy-1,4-benzoquinone(1-).
IUPAC name: 2-chloro-6-hydroxycyclohexa-2,5-diene-1,4-dione
SMILES: O=C1C=C(O)C(=O)C(Cl)=C1
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][=Branch2]
InChI: InChI=1S/C6H3ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9H
Topological polar surface area: 54.4
XLogP: 0.7
The molecule is a hydroxamic acid that is N-methylpyrrole which is substituted at positions 2 and 5 by 3-(hydroxyamino)-3-oxoprop-1-en-1-yl and 3-(m-fluorophenyl)-3-oxoprop-1-en-1-yl groups, respectively. It is a potent and selective inhibitor of class II (IIa) histone deacetylase (HDAC II). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of pyrroles, a hydroxamic acid, a member of monofluorobenzenes, an enone and an aromatic ketone.
IUPAC name: (E)-3-[5-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
SMILES: Cn1c(/C=C/C(=O)c2cccc(F)c2)ccc1/C=C/C(O)=NO
SELFIES: [C][N][C][Branch2][Ring1][C][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][/C][=C][/C][Branch1][C][O][=N][O]
InChI: InChI=1S/C17H15FN2O3/c1-20-14(5-6-15(20)8-10-17(22)19-23)7-9-16(21)12-3-2-4-13(18)11-12/h2-11,23H,1H3,(H,19,22)/b9-7+,10-8+
Topological polar surface area: 71.3
XLogP: 1.8