introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. It has a role as an inhalation anaesthetic, a non-polar solvent, a carcinogenic agent, a central nervous system drug and a refrigerant. It is a one-carbon compound and a member of chloromethanes.
IUPAC name: chloroform
SMILES: ClC(Cl)Cl
SELFIES: [Cl][C][Branch1][C][Cl][Cl]
InChI: InChI=1S/CHCl3/c2-1(3)4/h1H
Topological polar surface area: 0.0
XLogP: 2.3
The molecule is a member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. It has a role as an abscisic acid receptor agonist. It is a conjugate acid of a 2-cis-abscisate.
IUPAC name: (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILES: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
Topological polar surface area: 74.6
XLogP: 1.6
The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a 2'-deoxyadenosine 5'-monophosphate. It is a conjugate acid of an 8-oxo-dAMP(2-). It is a tautomer of an 8-hydroxy-dAMP.
IUPAC name: [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: Nc1ncnc2c1nc(O)n2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][N][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N]
InChI: InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1
Topological polar surface area: 180.0
XLogP: -3.2
The molecule is an amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-).
IUPAC name: (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][#C][O][C@H1][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C20H33NO20S/c1-4(24)21-7-9(26)13(6(3-23)36-18(7)32)38-19-11(28)14(8(25)5(2-22)37-19)39-20-12(29)15(41-42(33,34)35)10(27)16(40-20)17(30)31/h5-16,18-20,22-23,25-29,32H,2-3H2,1H3,(H,21,24)(H,30,31)(H,33,34,35)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+,15+,16+,18?,19+,20-/m1/s1
Topological polar surface area: 346.0
XLogP: -6.5
The molecule is a sesquiterpene lactone that is (3R,3aS,9aS,9bS)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying three additional methyl substituents at positions 3, 6 and 9. It has a role as a plant metabolite and a nitric oxide synthase activator. It is an azulenofuran and a sesquiterpene lactone.
IUPAC name: (3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILES: CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C@@H1][C@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C@@H1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1
Topological polar surface area: 43.4
XLogP: 1.6
The molecule is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin B. It is a conjugate base of a 7-demethylmitomycin B. It is a conjugate acid of a 7-demethylmitomycin B(2-).
IUPAC name: (4S,6S,7R)-8-(carbamoyloxymethyl)-7,11-dihydroxy-5,12-dimethyl-10-oxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),8,11-trien-13-olate
SMILES: CC1=C(O)C(=O)C2=C(COC(=N)O)[C@@]3(O)[C@@H]4[C@H](CN3C2=C1[O-])N4C
SELFIES: [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C@@][Branch1][C][O][C@@H1][C@H1][Branch1][=N][C][N][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Ring2][O-1][N][Ring1][Branch2][C]
InChI: InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h7,13,19-20,23H,3-4H2,1-2H3,(H2,16,22)/p-1/t7-,13-,15+,17?/m0/s1
Topological polar surface area: 139.0
XLogP: -1.5
The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a nickel-sirohydrochlorin.
IUPAC name: nickel;3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoate
SMILES: C[C@@]1(CC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[n-]c(cc(n2)[C@H]1CCC(=O)[O-])c(CC(=O)[O-])c5CCC(=O)[O-])c(CCC(=O)[O-])c4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-].[Ni]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][C][=Branch2][=Branch1][=Branch2][=C][C][N-1][C][Branch2][Ring2][=C][C][=C][N-1][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O-1].[Ni]
InChI: InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-10/t23-,24-,41+,42+;/m1./s1
Topological polar surface area: 348.0
The molecule is a hydroxy monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxyisobutyric acid.
IUPAC name: 3-hydroxy-2-methylpropanoate
SMILES: CC(CO)C(=O)[O-]
SELFIES: [C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1
Topological polar surface area: 60.4
XLogP: 0.3
The molecule is a pyrimidone that is cytosine substituted by an ethyl group at position 3. It has a role as a metabolite. It is an aminopyrimidine and a pyrimidone. It derives from a cytosine.
IUPAC name: 6-amino-1-ethylpyrimidin-2-one
SMILES: CCn1c(N)ccnc1=O
SELFIES: [C][C][N][C][Branch1][C][N][=C][C][=N][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3
Topological polar surface area: 58.7
XLogP: -0.6
The molecule is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate.
IUPAC name: [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILES: C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
SELFIES: [C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16?
Topological polar surface area: 51.0
XLogP: 1.8
The molecule is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane.
IUPAC name: 3-methylbutan-1-ol
SMILES: CC(C)CCO
SELFIES: [C][C][Branch1][C][C][C][C][O]
InChI: InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Topological polar surface area: 20.2
XLogP: 1.2
The molecule is an organic heterotricyclic compound that is 2,4a-dihydro-6H-benzo[c]chromen-6-one substituted by hydroxy groups at positions 1 and 7, an oxo group at position 2, methoxy groups at positions 3 and 9, and a methyl group at position 4a. It is isolated from Hyalodendriella species. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound, an enol ether, an enol and a benzochromene. It derives from a 6H-dibenzo[b,d]pyran-6-one.
IUPAC name: 1,7-dihydroxy-3,9-dimethoxy-4a-methylbenzo[c]chromene-2,6-dione
SMILES: COC1=CC2(C)OC(=O)c3c(O)cc(OC)cc3C2=C(O)C1=O
SELFIES: [C][O][C][=C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][Ring1][#C][=C][Branch1][C][O][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C16H14O7/c1-16-6-10(22-3)13(18)14(19)12(16)8-4-7(21-2)5-9(17)11(8)15(20)23-16/h4-6,17,19H,1-3H3
Topological polar surface area: 102.0
XLogP: 1.9
The molecule is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a marine metabolite and a human metabolite. It is a fatty amide and a N-acylglycine 16:0. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylglycinate.
IUPAC name: 2-(hexadecanoylamino)acetic acid
SMILES: CCCCCCCCCCCCCCCC(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
Topological polar surface area: 66.4
XLogP: 6.5
The molecule is the ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3. It is a conjugate acid of a 4-amino-5-aminomethyl-2-methylpyrimidine.
IUPAC name: (4-amino-2-methylpyrimidin-5-yl)methylazanium
SMILES: Cc1ncc(C[NH3+])c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=N][NH1][Ring1][=Branch2]
InChI: InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1
Topological polar surface area: 79.4
XLogP: -0.3
The molecule is an aldooctose phosphate that is the 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
IUPAC name: (2R,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-phosphonooxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O)C[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][P]
InChI: InChI=1S/C8H15O11P/c9-2-3(10)6-5(11)4(19-20(15,16)17)1-8(14,18-6)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1
Topological polar surface area: 194.0
XLogP: -3.9
The molecule is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C. It is a conjugate base of a neomycin C(6+).
IUPAC name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][=N][N][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
Topological polar surface area: 353.0
XLogP: -9.0
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and beta-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-beta-D-Manp.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][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][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)10(24)6(2-22)36-19(9)33-4-8-12(26)15(29)17(31)20(37-8)34-3-7-11(25)14(28)16(30)18(32)35-7/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.9
The molecule is a C20-gibberellin that is gibberellin A12 in which the carboxy group at position 10 has been reduced to the corresponding aldehyde. It is a C20-gibberellin and an aldehyde. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A12 aldehyde(1-).
IUPAC name: (1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C=O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][O][C@@H1][Ring2][Ring1][C][C][=O]
InChI: InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1
Topological polar surface area: 54.4
XLogP: 3.8
The molecule is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.
IUPAC name: (2S,3S,4S,5R,6S)-6-[3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=Ring1][#C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(31-18)5-9(23)6-11(12)32-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)/t14-,16-,17+,19-,21+/m0/s1
Topological polar surface area: 203.0
XLogP: 0.4
The molecule is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 8,9-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 8,9-EET.
IUPAC name: (Z)-N-(2-hydroxyethyl)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide
SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(O)=NCCO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][O]
InChI: InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,12-9-,13-10-
Topological polar surface area: 61.9
XLogP: 4.5
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red F3B (acid form). It is a conjugate base of a Sirius red F3B (acid form).
IUPAC name: 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate
SMILES: O=C(Nc1ccc2c([O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1)Nc1ccc2c([O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1
SELFIES: [O][=C][Branch2][=Branch1][N][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring2][O][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring2][O][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C45H32N10O21S6/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/p-6
Topological polar surface area: 574.0
XLogP: 3.4
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-methyl-1,2,3-thiadiazole-5-carboxylic acid with the amino group of 3-chloro-4-methylaniline. It is a fungicide used particularly for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a member of monochlorobenzenes, a member of thiadiazoles, an organosulfur compound and an anilide fungicide.
IUPAC name: N-(3-chloro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
SMILES: Cc1ccc(N=C(O)c2snnc2C)cc1Cl
SELFIES: [C][C][=C][C][=C][Branch1][=C][N][=C][Branch1][C][O][C][S][N][=N][C][=Ring1][Branch1][C][C][=C][Ring1][#C][Cl]
InChI: InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16)
Topological polar surface area: 83.1
XLogP: 3.0
The molecule is an amino sugar. It has a role as a metabolite. It is a conjugate base of a N(beta)-acetylstreptothricin D(4+).
IUPAC name: [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
SMILES: CC(O)=N[C@@H](CCCN=C(O)C[C@@H](N)CCCN=C(O)C[C@@H](N)CCCN)CC(O)=N[C@@H]1[C@H](O)[C@@H](OC(=N)O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2[C@H](O)CN=C(O)[C@H]2N1
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#C][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][N][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][N][C][C][C][N][C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][=Branch1][C][=N][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][=N][N][C][=N][C@@H1][C@H1][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Ring1][Branch2][N][Ring1][O]
InChI: InChI=1S/C33H60N12O11/c1-16(47)41-19(7-4-10-39-23(50)12-18(36)6-3-9-38-22(49)11-17(35)5-2-8-34)13-24(51)42-27-28(52)29(56-32(37)54)21(15-46)55-31(27)45-33-43-25-20(48)14-40-30(53)26(25)44-33/h17-21,25-29,31,46,48,52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,49)(H,39,50)(H,40,53)(H,41,47)(H,42,51)(H2,43,44,45)/t17-,18-,19-,20+,21+,25+,26-,27+,28-,29-,31+/m0/s1
Topological polar surface area: 382.0
XLogP: -7.6
The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a neohesperidosyl group. It has a role as a plant metabolite. It is a neohesperidoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][S][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C29H34O16/c1-10-21(33)24(36)26(38)28(41-10)45-27-25(37)23(35)19(9-30)44-29(27)42-12-6-13(31)20-14(32)8-15(43-16(20)7-12)11-4-17(39-2)22(34)18(5-11)40-3/h4-8,10,19,21,23-31,33-38H,9H2,1-3H3/t10-,19+,21-,23+,24+,25-,26+,27+,28-,29+/m0/s1
Topological polar surface area: 244.0
XLogP: -0.3
The molecule is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is a disaccharide derivative, a glycoside, a methyl ester and a dicarboxylic acid monoester. It is a conjugate acid of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-).
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxyoxane-2-carboxylic acid
SMILES: C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)OC)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O1
SELFIES: [C][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C@H1][Branch1][C][O][C][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][S][O][Ring2][Ring1][#C]
InChI: InChI=1S/C20H32O15/c1-3-4-32-19(17(28)29)5-9(22)14(27)16(34-19)12(25)8-33-20(18(30)31-2)6-10(23)13(26)15(35-20)11(24)7-21/h3,9-16,21-27H,1,4-8H2,2H3,(H,28,29)/t9-,10-,11-,12-,13-,14-,15-,16-,19-,20-/m1/s1
Topological polar surface area: 242.0
XLogP: -3.2