introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a beta-carboline that is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole which is substituted by a 3-(pyridin-3-yl)propyl group at position 2 and a fluoro group at position 8. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It is a member of beta-carbolines, a member of monofluorobenzenes and a member of pyridines. It is a conjugate base of a gevotroline(1+).
IUPAC name: 8-fluoro-2-(3-pyridin-3-ylpropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILES: Fc1ccc2[nH]c3c(c2c1)CN(CCCc1cccnc1)CC3
SELFIES: [F][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch1][N][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][P]
InChI: InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2
Topological polar surface area: 31.9
XLogP: 3.3
The molecule is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound and an anilinopyrimidine fungicide.
IUPAC name: 4,6-dimethyl-N-phenylpyrimidin-2-amine
SMILES: Cc1cc(C)nc(Nc2ccccc2)n1
SELFIES: [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C]
InChI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
Topological polar surface area: 37.8
XLogP: 2.9
The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
IUPAC name: [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate
SMILES: O=C(Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C22H26O11/c23-13-3-1-11(7-15(13)25)5-6-31-22-21(30)20(29)19(28)17(33-22)10-32-18(27)9-12-2-4-14(24)16(26)8-12/h1-4,7-8,17,19-26,28-30H,5-6,9-10H2/t17-,19-,20+,21-,22-/m1/s1
Topological polar surface area: 186.0
XLogP: 0.1
The molecule is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has a role as a fungal metabolite. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a diketone, a cyclic ketone, a member of octahydronaphthalenes, a primary alcohol, a tertiary alcohol and a tetrol. It derives from a stemphyloxin I.
IUPAC name: (2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
SMILES: CC[C@@H](CO)[C@@H]1[C@](C)(C(=O)CCO)[C@H]2[C@H](C)C[C@@](C)(O)C[C@@H]2C(=O)[C@@]1(C)O
SELFIES: [C][C][C@@H1][Branch1][Ring1][C][O][C@@H1][C@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][C][O][C@H1][C@H1][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][C@@][Ring2][Ring1][Ring2][Branch1][C][C][O]
InChI: InChI=1S/C21H36O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1
Topological polar surface area: 115.0
XLogP: 0.5
The molecule is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a dihydroxy monocarboxylic acid, a naphthoic acid, a member of naphthalenediols and a naphthohydroquinone. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate.
IUPAC name: 1,4-dihydroxynaphthalene-2-carboxylic acid
SMILES: O=C(O)c1cc(O)c2ccccc2c1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O]
InChI: InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
Topological polar surface area: 77.8
XLogP: 2.5
The molecule is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine.
IUPAC name: [amino-[4-[5-[4-[amino(azaniumylidene)methyl]phenoxy]pentoxy]phenyl]methylidene]azanium
SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(C(=[NH2+])[NH3+])cc2)cc1
SELFIES: [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=NH2+1][NH3+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2
Topological polar surface area: 122.0
XLogP: 2.6
The molecule is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is an acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA.
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] 2-oxo-4-prop-1-en-2-ylcyclohexane-1-carbothioate
SMILES: C=C(C)C1CCC(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(=O)C1
SELFIES: [C][=C][Branch1][C][C][C][C][C][C][Branch2][#Branch1][#Branch1][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][=Branch1][C][=O][C][Ring2][Branch1][=Branch2]
InChI: InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 406.0
XLogP: -3.5
The molecule is a retinoid anion that is the conjugate base of 9-cis-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-hydroxyretinoic acid.
IUPAC name: (2E,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1O
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7-,15-13+
Topological polar surface area: 60.4
XLogP: 5.1
The molecule is an O-acyl-L-carnitine having acryloyl as the acyl group. It has a role as a metabolite. It derives from an acrylic acid.
IUPAC name: (3R)-3-prop-2-enoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: C=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m1/s1
Topological polar surface area: 66.4
XLogP: 1.0
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (9Z,12Z)-tetradecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(9Z,12Z)-tetradeca-9,12-dienoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C/C=C\C/C=C\CCCCCCCC(=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][=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/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-5,7-8,22-24,28-30,34,45-46H,6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b5-4-,8-7-/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 400.0
XLogP: -1.2
The molecule is a trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-hydroxy-2-tetradecyloctadec-11-enoate
SMILES: CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C@H1][O][C@H1][Branch2][Ring2][O][C][O][C][=Branch1][C][=O][C][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][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][Ring2][Ring2][N][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
Topological polar surface area: 242.0
XLogP: 23.0
The molecule is a tripeptide composed of L-threonine, L-alanine, and L-histidine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-histidine and a L-alanine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: C[C@H](N=C(O)[C@@H](N)[C@@H](C)O)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][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/C13H21N5O5/c1-6(17-12(21)10(14)7(2)19)11(20)18-9(13(22)23)3-8-4-15-5-16-8/h4-7,9-10,19H,3,14H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t6-,7+,9-,10-/m0/s1
Topological polar surface area: 170.0
XLogP: -4.4
The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=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][=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]
InChI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b14-12-,20-18-/t38-,39+/m1/s1
Topological polar surface area: 172.0
XLogP: 10.4
The molecule is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is a conjugate base of a pratensein.
IUPAC name: 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-5-olate
SMILES: COc1ccc(-c2coc3cc([O-])cc(O)c3c2=O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1
Topological polar surface area: 99.0
XLogP: 2.7
The molecule is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and 5-methyldeoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
IUPAC name: [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][O][C@H1][C][C@H1][Branch2][Ring2][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=N][N][=C][Ring1][Branch2][O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][S][C][=Branch1][C][=O][N][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C20H29N5O14P2/c1-9-5-24(19(28)22-17(9)21)15-3-11(26)13(37-15)7-36-41(33,34)39-12-4-16(38-14(12)8-35-40(30,31)32)25-6-10(2)18(27)23-20(25)29/h5-6,11-16,26H,3-4,7-8H2,1-2H3,(H,33,34)(H2,21,22,28)(H,23,27,29)(H2,30,31,32)/t11-,12-,13+,14+,15+,16+/m0/s1
Topological polar surface area: 269.0
XLogP: -4.5
The molecule is a methanesulfonate salt obtained from pergolide by mixing eqimolar amount of pergolide and methanesulfonic acid. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It contains a pergolide(1+).
IUPAC name: (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
SMILES: CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
SELFIES: [C][C][C][N][C][C@H1][Branch1][Ring2][C][S][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][Ring1].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1
Topological polar surface area: 107.0
The molecule is a monohydroxybenzoic acid. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a 4-hydroxy-3-all-trans-hexaprenylbenzoate.
IUPAC name: 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxybenzoic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+
Topological polar surface area: 57.5
XLogP: 12.3
The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is a monothiocarboxylic acid and a member of pyrimidines.
IUPAC name: pyrimidine-2,4-dicarbothioic S-acid
SMILES: OC(=S)c1ccnc(C(O)=S)n1
SELFIES: [O][C][=Branch1][C][=S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][O][=S][=N][Ring1][=Branch2]
InChI: InChI=1S/C6H4N2O2S2/c9-5(11)3-1-2-7-4(8-3)6(10)12/h1-2H,(H,9,11)(H,10,12)
Topological polar surface area: 61.9
XLogP: 0.9
The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-dihydrocamalexic acid. It is an enantiomer of a (R)-dihydrocamalexate.
IUPAC name: (4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILES: O=C([O-])[C@H]1CSC(c2c[nH]c3ccccc23)=N1
SELFIES: [O][=C][Branch1][C][O-1][C@H1][C][S][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][=C]
InChI: InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/p-1/t10-/m1/s1
Topological polar surface area: 93.6
XLogP: 2.6
The molecule is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-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] 6-hydroxycyclohexene-1-carbothioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C1=CCCCC1O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][C][C][C][Ring1][=Branch1][O]
InChI: InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 409.0
XLogP: -4.7
The molecule is a resin glycoside that is the hexasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a hexasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5S,6S)-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5R,6S,7S,8R,20S,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,7,25,26,32-pentahydroxy-5,31-bis(hydroxymethyl)-24-methyl-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S)-2-methylbutanoate
SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H]4O[C@H]5[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]6[C@H](O[C@H]3[C@H](O)[C@@H](CO)O4)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](C)[C@@H](O)[C@@H]5O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][O][C@H1][C@H1][Branch2][Branch1][=N][O][C@@H1][Branch1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Ring1][Ring1][O][C@H1][Ring2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][P][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][P][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O][C@@H1][Ring2][Branch1][#Branch2][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][O][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/C62H104O32/c1-8-11-17-20-31-21-18-15-13-12-14-16-19-22-36(67)87-51-44(75)40(71)33(24-64)84-60(51)92-49-41(72)34(25-65)85-62(93-52-43(74)37(68)29(6)80-59(52)82-31)54(49)94-61-53(89-56(79)28(5)10-3)48(38(69)30(7)81-61)91-58-46(77)50(88-55(78)27(4)9-2)47(35(26-66)86-58)90-57-45(76)42(73)39(70)32(23-63)83-57/h9,28-35,37-54,57-66,68-77H,8,10-26H2,1-7H3/b27-9+/t28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53+,54+,57-,58-,59-,60-,61-,62-/m0/s1
Topological polar surface area: 473.0
XLogP: 0.6
The molecule is the inorganic dichloride salt of barium. It has a role as a potassium channel blocker. It is an inorganic chloride and a barium salt.
IUPAC name: barium(2+);dichloride
SMILES: [Ba+2].[Cl-].[Cl-]
SELFIES: [Ba+2].[Cl-1].[Cl-1]
InChI: InChI=1S/Ba.2ClH/h;2*1H/q+2;;/p-2
Topological polar surface area: 0.0
The molecule is a hydroperoxy fatty acid that is (4Z,8E,10Z,13Z,15E,19Z)-docosa-4,8,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 7S-position and a hydroxy group at the 17R-position. It is an intermediate involved in the resolvin D1 biosynthesis pathway. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and a hydroperoxy fatty acid.
IUPAC name: (4Z,7S,8E,10Z,13Z,15E,17R,19Z)-7-hydroperoxy-17-hydroxydocosa-4,8,10,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H32O5/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(27-26)18-13-9-14-19-22(24)25/h3,5-13,16-17,20-21,23,26H,2,4,14-15,18-19H2,1H3,(H,24,25)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21-/m1/s1
Topological polar surface area: 87.0
XLogP: 4.0