introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dithiocarbamate salt that is the zinc salt of dibutyldithiocarbamic acid. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a dibutyldithiocarbamate and a zinc(2+). It derives from a dibutyldithiocarbamic acid.
IUPAC name: zinc;N,N-dibutylcarbamodithioate
SMILES: CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]
SELFIES: [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[Zn+2]
InChI: InChI=1S/2C9H19NS2.Zn/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
Topological polar surface area: 72.7
The molecule is a pyridine nucleotide having 3-carboxy-5-(sulfanylcarbonyl)pyridine as the nucleobase. It is a pyridine nucleotide, a nucleoside 5'-monophosphate and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-).
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-5-sulfanylcarbonylpyridin-1-ium-3-carboxylic acid
SMILES: O=C(O)c1cc(C(=O)S)c[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][S][=C][N+1][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C12H14NO10PS/c14-8-7(4-22-24(19,20)21)23-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,25)/p+1/t7-,8-,9-,10-/m1/s1
Topological polar surface area: 176.0
XLogP: -2.7
The molecule is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is a tautomer of an allysine zwitterion.
IUPAC name: 2-amino-6-oxohexanoic acid
SMILES: NC(CCCC=O)C(=O)O
SELFIES: [N][C][Branch1][=Branch1][C][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)
Topological polar surface area: 80.4
XLogP: -3.2
The molecule is a dioxo monocarboxylic acid anion that is the conjugate base of 1,4-naphthoquinone-2-carboxylic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1,4-naphthoquinone-2-carboxylic acid.
IUPAC name: 1,4-dioxonaphthalene-2-carboxylate
SMILES: O=C([O-])C1=CC(=O)c2ccccc2C1=O
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C11H6O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5H,(H,14,15)/p-1
Topological polar surface area: 74.3
XLogP: 2.2
The molecule is anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a conjugate acid of a Reactive Blue 5(3-).
IUPAC name: 1-amino-4-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILES: Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)O)c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O
SELFIES: [N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch2][Branch1][O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch2][Ring2][Ring2][N][=C][NH1][C][Branch1][C][Cl][=N][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][NH1][Ring2][Ring1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
Topological polar surface area: 323.0
XLogP: 4.4
The molecule is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.
IUPAC name: (3-carbamoyloxy-2-phenylpropyl) carbamate
SMILES: N=C(O)OCC(COC(=N)O)c1ccccc1
SELFIES: [N][=C][Branch1][C][O][O][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
Topological polar surface area: 105.0
XLogP: 0.6
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5. It has a role as an antifungal agent and a fungal metabolite. It is a member of 1-benzofurans and an aromatic alcohol.
IUPAC name: 5-hydroxy-3H-1-benzofuran-2-one
SMILES: O=C1Cc2cc(O)ccc2O1
SELFIES: [O][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
InChI: InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2
Topological polar surface area: 46.5
XLogP: 1.0
The molecule is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->3), (1->3) and (1->2). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][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@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C26H45NO21/c1-6(32)27-11-20(14(35)9(4-30)43-24(11)48-22-17(38)13(34)7(2-28)42-23(22)41)46-26-19(40)21(15(36)10(5-31)45-26)47-25-18(39)16(37)12(33)8(3-29)44-25/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-,20-,21+,22+,23+,24+,25-,26+/m1/s1
Topological polar surface area: 357.0
XLogP: -7.4
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle.
IUPAC name: [(1S,2S,4S,5R,7E,9S,11S,13S,15R,16R)-9,15-diacetyloxy-4,8,13-trimethyl-17-methylidene-18-oxo-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadec-7-en-5-yl] acetate
SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C[C@]1(C)O[C@H]1C[C@H](OC(C)=O)/C(C)=C/C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Branch1][C][C][O][C@H1][Ring1][Ring2][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][O][C@@H1][Ring2][Ring1][#C][Ring1][Ring2]
InChI: InChI=1S/C26H34O10/c1-12-8-9-19(33-16(5)29)26(7)23(36-26)22-21(13(2)24(30)34-22)18(32-15(4)28)11-25(6)20(35-25)10-17(12)31-14(3)27/h8,17-23H,2,9-11H2,1,3-7H3/b12-8+/t17-,18+,19+,20-,21+,22-,23-,25-,26-/m0/s1
Topological polar surface area: 130.0
XLogP: 1.7
The molecule is zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-alanine.
IUPAC name: (2S)-2-azaniumylpropanoate
SMILES: C[C@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
Topological polar surface area: 67.8
XLogP: -2.4
The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of 15(S)-HPETE with the 2-hydroxy group of glycerol. It is a 2-monoglyceride and a lipid hydroperoxide. It derives from a 15(S)-HPETE.
IUPAC name: 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][#Branch2][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O][O][O]
InChI: InChI=1S/C23H38O6/c1-2-3-13-16-21(29-27)17-14-11-9-7-5-4-6-8-10-12-15-18-23(26)28-22(19-24)20-25/h4-5,8-11,14,17,21-22,24-25,27H,2-3,6-7,12-13,15-16,18-20H2,1H3/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1
Topological polar surface area: 96.2
XLogP: 4.1
The molecule is a 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group. It is a 4-oxo monocarboxylic acid and a cyclic ketone. It derives from an acetic acid. It is a conjugate acid of a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate.
IUPAC name: 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid
SMILES: CC1=CC(=O)C(CC(=O)O)C1(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)
Topological polar surface area: 54.4
XLogP: 0.9
The molecule is a tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen. It derives from a serotonin.
IUPAC name: 2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine
SMILES: CNCCc1c[nH]c2ccc(OC)cc12
SELFIES: [C][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3
Topological polar surface area: 37.0
XLogP: 1.0
The molecule is an ADP-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-L-glycero-D-manno-heptose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[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][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1
Topological polar surface area: 332.0
XLogP: -6.8
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid.
IUPAC name: (4S,5R)-5-azaniumyl-4-hydroxy-3-oxocyclohexene-1-carboxylate
SMILES: N[C@@H]1CC(C(=O)O)=CC(=O)[C@H]1O
SELFIES: [N][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1
Topological polar surface area: 105.0
XLogP: -3.3
The molecule is the L-alpha-amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; it is the principal microspecies at pH 7.3. It is a tautomer of a L-4-hydroxyglutamic semialdehyde.
IUPAC name: (2S,4R)-2-azaniumyl-4-hydroxy-5-oxopentanoate
SMILES: N[C@@H](C[C@@H](O)C=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1
Topological polar surface area: 105.0
XLogP: -3.5
The molecule is a 7-deazaguanosine ribonucleoside that has 7-carbamoyl-7-deazaguanine as the nucleobase. It is present in archaeal tRNA and has also been found in bacterial DNA. It is a 7-deazaguanine ribonucleoside and a primary carboxamide. It derives from a 7-carboxy-7-deazaguanine and an archaeosine.
IUPAC name: 2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES: N=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c12
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][Ring2][Ring1][Ring2][=Ring1][Branch2]
InChI: InChI=1S/C12H15N5O6/c13-8(21)3-1-17(9-5(3)10(22)16-12(14)15-9)11-7(20)6(19)4(2-18)23-11/h1,4,6-7,11,18-20H,2H2,(H2,13,21)(H3,14,15,16,22)/t4-,6-,7-,11-/m1/s1
Topological polar surface area: 185.0
XLogP: -3.5
The molecule is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydrolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion.
IUPAC name: (5S,6R,7E,9E,11Z,15S)-5,6,15-trihydroxyicosa-7,9,11-trienoate
SMILES: CCCCC[C@H](O)CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C][C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,14-10+/t17-,18+,19-/m0/s1
Topological polar surface area: 101.0
XLogP: 4.0
The molecule is a ketoxime obtained by condensation of the keto group of 4-hydroxyphenylpyruvic acid with hydroxylamine. It has a role as a fungal metabolite and a marine metabolite. It is a ketoxime, a monocarboxylic acid and a phenol. It derives from a (4-hydroxyphenyl)pyruvic acid.
IUPAC name: (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoic acid
SMILES: O=C(O)/C(Cc1ccc(O)cc1)=N\O
SELFIES: [O][=C][Branch1][C][O][/C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][\O]
InChI: InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,11,14H,5H2,(H,12,13)/b10-8-
Topological polar surface area: 90.1
XLogP: 1.7
The molecule is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.
IUPAC name: 3-(3-carboxypropyl)-2-[(E,3E)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
SMILES: CCN1c2cc3[o+]c(-c4ccccc4)cc(C=CC=C4N(CCCS(=O)(=O)O)c5ccc(S(=O)(=O)[O-])cc5C4(C)CCCC(=O)[O-])c3cc2C(C)=CC1(C)C
SELFIES: [C][C][N][C][=C][C][=O+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Branch1][Ring2][C][=C][C][=C][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][#Branch2][C][=C][Ring2][Ring2][=C][C][Branch1][C][C][=C][C][Ring2][Branch1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/p-1
Topological polar surface area: 184.0
XLogP: 5.1
The molecule is a stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. It derives from a trans-resveratrol.
IUPAC name: 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol
SMILES: COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][S]
InChI: InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
Topological polar surface area: 49.7
XLogP: 3.5
The molecule is a 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine. It has a role as a mutagen and a teratogenic agent. It is a member of 2,6-diaminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.
IUPAC name: N-(2-amino-7H-purin-6-yl)hydroxylamine
SMILES: N=c1nc(NO)c2nc[nH]c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][Ring1][N][O][C][N][=C][NH1][C][=Ring1][Branch1][NH1][Ring1][O]
InChI: InChI=1S/C5H6N6O/c6-5-9-3-2(7-1-8-3)4(10-5)11-12/h1,12H,(H4,6,7,8,9,10,11)
Topological polar surface area: 113.0
XLogP: -0.7
The molecule is a 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone. It has a role as a metabolite. It is a macrolide, an enone and a diol.
IUPAC name: (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4,6-dihydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILES: CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O
SELFIES: [C][C][C@H1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1
Topological polar surface area: 83.8
XLogP: 4.0
The molecule is a phenyl sulfate oxoanion that is the conjugate base of eugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a eugenol sulfate.
IUPAC name: (2-methoxy-4-prop-2-enylphenyl) sulfate
SMILES: C=CCc1ccc(OS(=O)(=O)[O-])c(OC)c1
SELFIES: [C][=C][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][Ring1][O][C][=C][Ring1][=N]
InChI: InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)/p-1
Topological polar surface area: 84.0
XLogP: 1.5
The molecule is a carotenol. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
IUPAC name: (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILES: CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
SELFIES: [C][C][=C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][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@@H1][Branch1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C]
InChI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
Topological polar surface area: 40.5
XLogP: 11.0
The molecule is a pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a pyridone, a methyl ketone and an aromatic ketone.
IUPAC name: 4-acetyl-6-methyl-1H-pyridin-2-one
SMILES: CC(=O)c1cc(C)nc(O)c1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H9NO2/c1-5-3-7(6(2)10)4-8(11)9-5/h3-4H,1-2H3,(H,9,11)
Topological polar surface area: 46.2
XLogP: 0.0
The molecule is an oxindole that is indolin-2-one substituted at position 3 by thiazol-2-yl and hydroxy groups. It has a role as a metabolite. It is a member of 1,3-thiazoles, a tertiary alcohol and a member of oxindoles. It derives from an indolin-2-one.
IUPAC name: 3-hydroxy-3-(1,3-thiazol-2-yl)-1H-indol-2-one
SMILES: OC1=Nc2ccccc2C1(O)c1nccs1
SELFIES: [O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C11H8N2O2S/c14-9-11(15,10-12-5-6-16-10)7-3-1-2-4-8(7)13-9/h1-6,15H,(H,13,14)
Topological polar surface area: 90.5
XLogP: 0.8
The molecule is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a member of acetamides, an organic sulfide, a member of phenols and a S-substituted N-acetyl-L-cysteine. It derives from a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate.
IUPAC name: (2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoic acid
SMILES: CC(O)=Nc1ccc(O)c(SC[C@H](N=C(C)O)C(=O)O)c1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][P][S][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][=C][Ring1][P]
InChI: InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1
Topological polar surface area: 141.0
XLogP: 0.2
The molecule is a glycosyloxyflavone that is the 7-O-beta-D-galactopyranosyl derivative of acacetin. It is isolated from the flowering heads of Chrysanthemum morifolium and has been found to possess potent anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a glycosyloxyflavone, a monohydroxyflavone, a monomethoxyflavone and a beta-D-galactoside. It derives from a 5,7-dihydroxy-4'-methoxyflavone.
IUPAC name: 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][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][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19+,20+,21-,22-/m1/s1
Topological polar surface area: 155.0
XLogP: 0.3