introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA. It is a conjugate base of a 3-methylfumaryl-CoA.
IUPAC name: (E)-4-[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]-2-methyl-4-oxobut-2-enoate
SMILES: 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-])C(=O)[O-]
SELFIES: [C][/C][=Branch2][#Branch1][Branch2][=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][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.2
The molecule is the stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon.
IUPAC name: silicon-30
SMILES: [30Si]
SELFIES: [30Si]
InChI: InChI=1S/Si/i1+2
Topological polar surface area: 0.0
The molecule is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium.
IUPAC name: tetrapropylazanium;bromide
SMILES: CCC[N+](CCC)(CCC)CCC.[Br-]
SELFIES: [C][C][C][N+1][Branch1][Ring2][C][C][C][Branch1][Ring2][C][C][C][C][C][C].[Br-1]
InChI: InChI=1S/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxohexa-2,4-dienoic acid.
IUPAC name: (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
SMILES: O=C(O)C(=O)/C=C/C=C\[O-]
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][\O-1]
InChI: InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/p-1/b3-1+,4-2-
Topological polar surface area: 77.4
XLogP: 0.8
The molecule is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has a role as an antimicrobial agent, an antineoplastic agent and an Aspergillus metabolite. It is an organic disulfide, a pyrazinoindole, a C-nitro compound and an organic heterotetracyclic compound.
IUPAC name: (1S,11S)-11-(hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione
SMILES: CN1C(=O)[C@@]23Cc4ccc([N+](=O)[O-])cc4N2C(=O)[C@]1(CO)SS3
SELFIES: [C][N][C][=Branch1][C][=O][C@@][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Ring1][N][C][=Branch1][C][=O][C@][Ring2][Ring1][C][Branch1][Ring1][C][O][S][S][Ring2][Ring1][Ring1]
InChI: InChI=1S/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1
Topological polar surface area: 157.0
XLogP: 0.7
The molecule is a bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.
IUPAC name: (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1
Topological polar surface area: 77.4
XLogP: 5.2
The molecule is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a cyano group at position 4. It is an aminoimidazole, a nitrile and a primary amino compound.
IUPAC name: 1,5-diaminoimidazole-4-carbonitrile
SMILES: N#Cc1ncn(N)c1N
SELFIES: [N][#C][C][N][=C][N][Branch1][C][N][C][=Ring1][=Branch1][N]
InChI: InChI=1S/C4H5N5/c5-1-3-4(6)9(7)2-8-3/h2H,6-7H2
Topological polar surface area: 93.6
XLogP: 0.0
The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetradecanoic acid. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 2-hydroxytetradecanoyl-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] 2-hydroxytetradecanethioate
SMILES: CCCCCCCCCCCCC(O)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][Branch1][C][O][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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(43)34(48)64-18-17-37-25(44)15-16-38-32(47)29(46)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-28(59-61(49,50)51)27(45)33(58-24)42-22-41-26-30(36)39-21-40-31(26)42/h21-24,27-29,33,43,45-46H,4-20H2,1-3H3,(H,37,44)(H,38,47)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23?,24-,27-,28-,29+,33-/m1/s1
Topological polar surface area: 409.0
XLogP: -0.1
The molecule is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It derives from an acetic acid. It is a conjugate base of an O-acetylcarnitinium.
IUPAC name: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
Topological polar surface area: 66.4
XLogP: 0.4
The molecule is a glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. It is an aromatic ether and a glycerol ether. It derives from an o-cresol.
IUPAC name: 3-(2-methylphenoxy)propane-1,2-diol
SMILES: Cc1ccccc1OCC(O)CO
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3
Topological polar surface area: 49.7
XLogP: 1.4
The molecule is a monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of pyrroles.
IUPAC name: 2-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
SMILES: COCC(O)=NCCC(=O)N1CCCC1
SELFIES: [C][O][C][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C10H18N2O3/c1-15-8-9(13)11-5-4-10(14)12-6-2-3-7-12/h2-8H2,1H3,(H,11,13)
Topological polar surface area: 58.6
XLogP: -0.7
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide, a member of pyridines and a N-methylpiperazine.
IUPAC name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
SMILES: CN1CCN(c2cc(C(O)=Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)ccn2)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring2][#C][C][=C][C][Branch2][Ring2][Ring1][C][Branch1][C][O][=N][C][=N][C][=C][Branch2][Ring1][Ring2][S][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][S][Ring1][S][=C][C][=N][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C]
InChI: InChI=1S/C22H28N6O2S2/c1-22(2,3)16-12-24-18(30-16)14-31-19-13-25-21(32-19)26-20(29)15-5-6-23-17(11-15)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29)
Topological polar surface area: 141.0
XLogP: 3.8
The molecule is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 3-linalylflaviolin.
IUPAC name: 2-(3,7-dimethylocta-1,6-dien-3-yl)-6,8-dihydroxy-3,4-dioxonaphthalen-1-olate
SMILES: C=CC(C)(CCC=C(C)C)C1=C(O)c2c(O)cc([O-])cc2C(=O)C1=O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O]
InChI: InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,24H,1,6,8H2,2-4H3/p-1
Topological polar surface area: 97.7
XLogP: 5.3
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an oleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
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][=Branch1][C][O][C][=Branch1][C][=O][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][N]
InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.4
The molecule is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has a role as a metabolite and a vasodilator agent. It is a lignan, a gamma-lactone, a member of methoxybenzenes and a member of phenols.
IUPAC name: (3R,3aR,6R,6aS)-6-(3-hydroxy-4,5-dimethoxyphenyl)-3-(3-hydroxy-5-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
SMILES: COc1cc(O)cc([C@@H]2OC[C@@H]3[C@H]2C(=O)O[C@H]3c2cc(O)c(OC)c(OC)c2)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring2][Ring1][C@@H1][O][C][C@@H1][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][=C][Ring2][Ring1][O]
InChI: InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1
Topological polar surface area: 104.0
XLogP: 2.0
The molecule is a dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 7(S),8(S)-DiHODE(1-).
IUPAC name: (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid
SMILES: CCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1
Topological polar surface area: 77.8
XLogP: 3.9
The molecule is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-enduracididine(1+).
IUPAC name: (2S)-2-amino-3-[(4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl]propanoic acid
SMILES: N=C1NC[C@@H](C[C@H](N)C(=O)O)N1
SELFIES: [N][=C][N][C][C@@H1][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][Ring1][O]
InChI: InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1
Topological polar surface area: 114.0
XLogP: -4.5
The molecule is a ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups. It is a ketone and a perfluorinated compound.
IUPAC name: 1,1,1,3,3,3-hexafluoropropan-2-one
SMILES: O=C(C(F)(F)F)C(F)(F)F
SELFIES: [O][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
Topological polar surface area: 17.1
XLogP: 1.5
The molecule is a divalent inorganic anion obtained by removal of both protons from manganic acid. It is a manganese oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen manganate.
IUPAC name: dioxido(dioxo)manganese
SMILES: [Mn].[O-].[O-].[O].[O]
SELFIES: [Mn].[O-1].[O-1].[OH0].[OH0]
InChI: InChI=1S/Mn.4O/q;;;2*-1
Topological polar surface area: 80.3
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is a conjugate base of a 3-hydroxyisovaleryl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxy-3-methylbutanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(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][Branch1][C][C][Branch1][C][O][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/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 421.0
XLogP: -6.1
The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols, a benzoate ester and a secondary alcohol.
IUPAC name: [(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl] 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate
SMILES: CCC[C@@H](O)CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1
SELFIES: [C][C][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][Ring2][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C35H54O7/c1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26/h21-25,28,32,36-40H,3-20H2,1-2H3/t28-,32-/m1/s1
Topological polar surface area: 127.0
XLogP: 10.8
The molecule is a glycosyloxyflavone that is apigenin substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a dihydroxyflavone, a disaccharide derivative, a glycosyloxyflavone and a gentiobioside. It derives from an apigenin.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring2][#Branch2][O][C@@H1][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][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][=Branch2][Ring2][Ring1][=C]
InChI: InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-9-18-21(33)23(35)25(37)27(42-18)39-12-5-13(30)19-14(31)7-15(40-16(19)6-12)10-1-3-11(29)4-2-10/h1-7,17-18,20-30,32-37H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
Topological polar surface area: 245.0
XLogP: -1.3
The molecule is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of a (R)-benproperine. It is an enantiomer of a (S)-benproperine(1+).
IUPAC name: 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium
SMILES: C[C@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1
SELFIES: [C][C@H1][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/t18-/m1/s1
Topological polar surface area: 13.7
XLogP: 5.1
The molecule is a ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES: COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
SELFIES: [C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch2][Ring2][O][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][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Ring2][Branch2][=O]
InChI: InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+
Topological polar surface area: 52.6
XLogP: 12.0
The molecule is a harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an algal metabolite. It derives from a hydride of a harman.
IUPAC name: 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol
SMILES: CC1=NCCc2c1[nH]c1cc(O)ccc21
SELFIES: [C][C][=N][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3
Topological polar surface area: 48.4
XLogP: 1.7
The molecule is a methyl ketone that is butan-2-one substituted by a cyano group at position 3. It has a role as a metabolite. It is a methyl ketone and a nitrile. It derives from a butan-2-one.
IUPAC name: 2-methyl-3-oxobutanenitrile
SMILES: CC(=O)C(C)C#N
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][C][C][#N]
InChI: InChI=1S/C5H7NO/c1-4(3-6)5(2)7/h4H,1-2H3
Topological polar surface area: 40.9
XLogP: 0.4
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of 3'-L-prolyl-AMP; major species at pH 7.3. It is a conjugate base of a 3'-L-prolyl-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[(2S)-pyrrolidin-1-ium-2-carbonyl]oxyoxolan-2-yl]methyl phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OC(=O)[C@@H]2CCCN2)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-10(22)11(8(28-14)4-27-30(24,25)26)29-15(23)7-2-1-3-17-7/h5-8,10-11,14,17,22H,1-4H2,(H2,16,18,19)(H2,24,25,26)/p-1/t7-,8+,10+,11+,14+/m0/s1
Topological polar surface area: 214.0
XLogP: -5.3
The molecule is an unsaturated fatty acid, a carbocyclic fatty acid and an oxo carboxylic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoate.
IUPAC name: 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
SMILES: CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1
Topological polar surface area: 54.4
XLogP: 4.7
The molecule is the anhydrous form of the hydrochloride salt of lidocaine. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine.
IUPAC name: [2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride
SMILES: CCN(CC)CC(O)=Nc1c(C)cccc1C.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C].[Cl]
InChI: InChI=1S/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H
Topological polar surface area: 33.5