introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dipeptide amide obtained by formal condensation of the carboxy group of N-benzoyl-L-valylglycine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is a member of naphthalenes, a dipeptide, an aromatic ether and a member of benzamides.
IUPAC name: N-[(2S)-1-[[2-[(4-methoxynaphthalen-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILES: COc1cc(N=C(O)CN=C(O)[C@@H](N=C(O)c2ccccc2)C(C)C)cc2ccccc12
SELFIES: [C][O][C][=C][C][Branch2][Ring1][P][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][=C][Ring1][=Branch1]
InChI: InChI=1S/C25H27N3O4/c1-16(2)23(28-24(30)17-9-5-4-6-10-17)25(31)26-15-22(29)27-19-13-18-11-7-8-12-20(18)21(14-19)32-3/h4-14,16,23H,15H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/t23-/m0/s1
Topological polar surface area: 96.5
XLogP: 4.0
The molecule is a 3beta-sterol and a steroid aldehyde. It derives from a 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-7-en-3beta-ol. It derives from a hydride of a 5alpha-cholest-7-ene.
IUPAC name: (3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1
Topological polar surface area: 37.3
XLogP: 8.3
The molecule is a nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain. It has a role as a vasodilator agent, a nitric oxide donor, an explosive, a prodrug, a tocolytic agent, a muscle relaxant and a xenobiotic.
IUPAC name: 1,3-dinitrooxypropan-2-yl nitrate
SMILES: O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
SELFIES: [O][=N+1][Branch1][C][O-1][O][C][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
Topological polar surface area: 165.0
XLogP: 1.6
The molecule is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
IUPAC name: 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-3-(hydroxymethyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: CC(C)=CCc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2CO)cc(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring2][S][C][O][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C27H30O12/c1-11(2)3-4-12-5-13(6-17(31)21(12)32)26-15(9-28)22(33)20-16(30)7-14(8-18(20)38-26)37-27-25(36)24(35)23(34)19(10-29)39-27/h3,5-8,19,23-25,27-32,34-36H,4,9-10H2,1-2H3/t19-,23-,24+,25-,27-/m1/s1
Topological polar surface area: 207.0
XLogP: 1.6
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoyl]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\C/C=C\C/C=C\C/C=C\CCCCCCC(=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][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/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4-7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 400.0
XLogP: 3.1
The molecule is an N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine and a member of phthalimides. It is a conjugate base of a NAN 190(1+).
IUPAC name: 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILES: COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
Topological polar surface area: 53.1
XLogP: 3.2
The molecule is a member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group. It is a member of isoindoles and a gamma-lactam.
IUPAC name: 2,3-dihydroisoindol-1-one
SMILES: OC1=NCc2ccccc21
SELFIES: [O][C][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)
Topological polar surface area: 29.1
XLogP: 0.8
The molecule is a hexahydroxyanthraquinone that is 1,3,4,5,7,8-hexahydroxy-9,10-anthraquinone carrying two additional sulfo groups at positions 2 and 6. The disodium salt is the biological stain 'alizarin cyanin BBS'. It has a role as a histological dye. It is an organosulfonic acid and a hexahydroxyanthraquinone. It is a conjugate acid of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.
IUPAC name: 1,3,4,5,7,8-hexahydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
SMILES: O=C1c2c(O)c(O)c(S(=O)(=O)O)c(O)c2C(=O)c2c(O)c(O)c(S(=O)(=O)O)c(O)c21
SELFIES: [O][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][=N][Ring2][Ring1][=N]
InChI: InChI=1S/C14H8O14S2/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18/h17-22H,(H,23,24,25)(H,26,27,28)
Topological polar surface area: 281.0
XLogP: 0.4
The molecule is the simplest member of the class of cinnamamides that consists of acrylamide bearing a phenyl substituent at the 3-position.
IUPAC name: (E)-3-phenylprop-2-enamide
SMILES: N=C(O)/C=C/c1ccccc1
SELFIES: [N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
Topological polar surface area: 43.1
XLogP: 1.4
The molecule is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as 9Z-octadecenoyl. It is a conjugate acid of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO
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][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22-,23+/m0/s1
Topological polar surface area: 143.0
XLogP: 4.4
The molecule is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite, an antileishmanial agent and an antineoplastic agent. It is a pentacyclic triterpenoid, an enone, an enol and a member of quinomethanes.
IUPAC name: (6aS,6bS,8aR,14aR)-3-hydroxy-4,6a,6b,8a,14a-pentamethyl-11-methylidene-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILES: C=C1CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)C2C1
SELFIES: [C][=C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=C][C][=C][C][=Branch1][=C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C][C@][Ring1][=N][Branch1][C][C][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N]
InChI: InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-8,16,23,30H,1,9-15H2,2-6H3/t23?,25-,26+,27-,28+/m1/s1
Topological polar surface area: 37.3
XLogP: 6.3
The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Tyr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Tyr.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC(O)=N[C@@H](Cc1ccc([O-])cc1)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/p-1/t10-,11-/m0/s1
Topological polar surface area: 157.0
XLogP: -1.2
The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, a monocarboxylic acid, an ether and an aromatic amide.
IUPAC name: 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoacetic acid
SMILES: COCC(C)N(C(=O)C(=O)O)c1c(C)csc1C
SELFIES: [C][O][C][C][Branch1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C]
InChI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
Topological polar surface area: 95.1
XLogP: 2.0
The molecule is a chlorobenzoate obtained by deprotonation of the carboxy group of 3,4-dichlorobenzoic acid. The major species at pH 7.3. It is a conjugate base of a 3,4-dichlorobenzoic acid.
IUPAC name: 3,4-dichlorobenzoate
SMILES: O=C([O-])c1ccc(Cl)c(Cl)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/p-1
Topological polar surface area: 40.1
XLogP: 4.1
The molecule is an organophosphate oxoanion that is the dianion resulting from the removal of two protons from the phosphate group of D-ribulose 5-phosphate. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of a D-ribulose 5-phosphate.
IUPAC name: [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] phosphate
SMILES: O=C(CO)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1
Topological polar surface area: 150.0
XLogP: -3.9
The molecule is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light. It has a role as an antioxidant, an ultraviolet filter and a plant metabolite.
IUPAC name: 6,7-dihydroxychromen-2-one
SMILES: O=c1ccc2cc(O)c(O)cc2o1
SELFIES: [O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][N]
InChI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
Topological polar surface area: 66.8
XLogP: 1.2
The molecule is an anthocyanin cation that is cyanidin attached to a 2''-O-galloyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an anthocyanin cation, a gallate ester, a beta-D-galactoside, a monosaccharide derivative and a beta-D-glucoside. It derives from a cyanidin cation.
IUPAC name: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3[O+]=C(O)c3cc(O)c(O)c(O)c3)cc1-2
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch2][Ring2][#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+1][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][Branch1]
InChI: InChI=1S/C28H24O15/c29-9-21-23(37)24(38)26(43-27(39)11-4-17(34)22(36)18(35)5-11)28(42-21)41-20-8-13-15(32)6-12(30)7-19(13)40-25(20)10-1-2-14(31)16(33)3-10/h1-8,21,23-24,26,28-29,37-38H,9H2,(H6-,30,31,32,33,34,35,36,39)/p+1/t21-,23+,24+,26-,28-/m1/s1
Topological polar surface area: 248.0
The molecule is a tricyclic diterpenoid that is an intermediate in the biosynthesis of marrubiin by the medicinal plant Marrubium vulgare. It has a role as a plant metabolite. It is a labdane diterpenoid, a tricyclic diterpenoid and an oxaspiro compound.
IUPAC name: (4aS,5'R,7R,8R,8aS)-5'-ethenyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]
SMILES: C=C[C@@]1(C)CC[C@@]2(O1)[C@H](C)CC[C@H]1C(C)(C)CCC[C@@]12C
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][C@@][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][=C][C]
InChI: InChI=1S/C20H34O/c1-7-18(5)13-14-20(21-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19+,20-/m1/s1
Topological polar surface area: 9.2
XLogP: 6.1
The molecule is dianion of alpha-ribazole 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-ribazole 5'-phosphate.
IUPAC name: [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Cc1cc2ncn([C@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2cc1C
SELFIES: [C][C][=C][C][N][=C][N][Branch2][Ring1][Branch2][C@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1
Topological polar surface area: 140.0
XLogP: -1.3
The molecule is a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoic acid.
IUPAC name: (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate
SMILES: CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch2][Ring1][Branch1][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+/t21-/m0/s1
Topological polar surface area: 69.6
XLogP: 6.3
The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydodecanedioyl-CoA.
IUPAC name: (10S)-12-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-12-oxododecanoate
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)C[C@@H](O)CCCCCCCCC(=O)[O-]
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-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-5/t20-,21+,26+,27+,28-,32+/m0/s1
Topological polar surface area: 461.0
XLogP: -3.3
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and palmitoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propan-2-yl] hexadecanoate
SMILES: CCCCCC/C=C\CCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][/C][=C][\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]
InChI: InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,31,34,38H,3-12,14,16-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b15-13-,34-31-/t38-/m1/s1
Topological polar surface area: 117.0
XLogP: 11.0
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-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] (2E,23Z,26Z,29Z,32Z)-octatriaconta-2,23,26,29,32-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC/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][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][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/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4-7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 389.0
XLogP: 10.5
The molecule is a benzoic acid that is 4-(aminomethyl)benzoic acid in which the amino group is substituted by 4-carboxybutyl and 2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl groups. It is a soluble guanylate cyclase activator, used for the treatment of acute decompensated heart failure. It has a role as a vasodilator agent, a soluble guanylate cyclase activator and an antihypertensive agent. It is a member of benzoic acids, a tertiary amino compound, an aromatic ether and a dicarboxylic acid.
IUPAC name: 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILES: O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][N][Branch2][Ring1][P][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
Topological polar surface area: 87.1
XLogP: 4.9
The molecule is a glycosyloxyisoflavone that is calycosin substituted by a beta-D-glucopyranosyl residue at position at 7 via a glycosidic linkage. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a calycosin.
IUPAC name: 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][O][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Topological polar surface area: 155.0
XLogP: 0.6