introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has a role as an algal metabolite. It is a conjugate acid of a 3-mercaptopropionate.
IUPAC name: 3-sulfanylpropanoic acid
SMILES: O=C(O)CCS
SELFIES: [O][=C][Branch1][C][O][C][C][S]
InChI: InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
Topological polar surface area: 38.3
XLogP: 0.4
The molecule is an octadecenoate that is the conjugate base of (13Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z)-octadecenoic acid.
IUPAC name: (Z)-octadec-13-enoate
SMILES: CCCC/C=C\CCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/p-1/b6-5-
Topological polar surface area: 40.1
XLogP: 7.9
The molecule is an inoganic sodium salt with formula with formula NaAsO2. It has a role as an insecticide, an antibacterial agent, a herbicide, a rodenticide, a carcinogenic agent, an antineoplastic agent and an antifungal agent. It is an arsenic molecular entity and an inorganic sodium salt.
IUPAC name: sodium;oxoarsinite
SMILES: O=[As][O-].[Na+]
SELFIES: [O][=As][O-1].[Na+1]
InChI: InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is a piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain. It has a role as an opioid analgesic, a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an antispasmodic drug. It is an ethyl ester, a piperidinecarboxylate ester and a tertiary amino compound. It is a conjugate base of a pethidine(1+).
IUPAC name: ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
SMILES: CCOC(=O)C1(c2ccccc2)CCN(C)CC1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N]
InChI: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
Topological polar surface area: 29.5
XLogP: 2.5
The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-methoxy-4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a NF-kappaB inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a monomethoxybenzene.
IUPAC name: 3-methoxy-4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol
SMILES: C/C=C/c1ccc2oc(-c3ccc(O)cc3OC)cc2c1
SELFIES: [C][/C][=C][/C][=C][C][=C][O][C][Branch1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H16O3/c1-3-4-12-5-8-16-13(9-12)10-18(21-16)15-7-6-14(19)11-17(15)20-2/h3-11,19H,1-2H3/b4-3+
Topological polar surface area: 42.6
XLogP: 4.6
The molecule is a ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones. It has a role as a metabolite, an antifungal agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a ketotriose and a primary alpha-hydroxy ketone.
IUPAC name: 1,3-dihydroxypropan-2-one
SMILES: O=C(CO)CO
SELFIES: [O][=C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Topological polar surface area: 57.5
XLogP: -1.4
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of tetryzoline and nitric acid. It is used as a drug for the temporary relief of discomfort and redness of eyes due to minor eye irritations. It has a role as a vasoconstrictor agent, an ophthalmology drug and a sympathomimetic agent. It contains a tetryzoline(1+).
IUPAC name: nitric acid;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
SMILES: O=[N+]([O-])O.c1ccc2c(c1)CCCC2C1=NCCN1
SELFIES: [O][=N+1][Branch1][C][O-1][O].[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C13H16N2.HNO3/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;2-1(3)4/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);(H,2,3,4)
Topological polar surface area: 90.4
The molecule is a tripeptide composed of glycine, glycine and L-leucine residues joined in sequence. It has a role as a metabolite.
IUPAC name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)CN=C(O)CN)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19N3O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1
Topological polar surface area: 122.0
XLogP: -3.3
The molecule is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of a crepenynate.
IUPAC name: (Z)-octadec-9-en-12-ynoic acid
SMILES: CCCCCC#CC/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][#C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-
Topological polar surface area: 37.3
XLogP: 6.3
The molecule is the sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It contains a fosinopril(1-).
IUPAC name: sodium;(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate
SMILES: CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+]
SELFIES: [C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][#C][O][P][=Branch1][C][=O][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C].[Na+1]
InChI: InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1
Topological polar surface area: 113.0
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-enduracididine. It is a conjugate acid of a (3S)-3-hydroxy-L-enduracididine.
IUPAC name: (2S,3R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-2-azaniumyl-3-hydroxypropanoate
SMILES: N=C1NC[C@@H]([C@H](O)[C@H]([NH3+])C(=O)O)N1
SELFIES: [N][=C][N][C][C@@H1][Branch1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][N][Ring1][N]
InChI: InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1
Topological polar surface area: 140.0
XLogP: -4.8
The molecule is a deoxyinosine phosphate compound having a triphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyinosine phosphate. It is a conjugate acid of a dITP(4-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][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][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O]
InChI: InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
Topological polar surface area: 249.0
XLogP: -5.0
The molecule is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 4-nitrophenol.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1
Topological polar surface area: 154.0
XLogP: -0.4
The molecule is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an ether and a tertiary amino compound. It is a conjugate base of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).
IUPAC name: 1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine
SMILES: c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
SELFIES: [C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
Topological polar surface area: 15.7
XLogP: 5.4
The molecule is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.
IUPAC name: (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
SMILES: CCOc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O
SELFIES: [C][C][O][C][=C][C][Branch2][Ring1][C][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+
Topological polar surface area: 119.0
XLogP: 2.8
The molecule is a hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has a role as a plant metabolite.
IUPAC name: 2-(4-hydroxyphenyl)acetonitrile
SMILES: N#CCc1ccc(O)cc1
SELFIES: [N][#C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
Topological polar surface area: 44.0
XLogP: 1.5
The molecule is a serine derivative that is D-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a D-serine derivative and a D-alpha-amino acid. It is a tautomer of an O-ureido-D-serine zwitterion.
IUPAC name: (2R)-2-amino-3-(carbamoylamino)oxypropanoic acid
SMILES: N=C(O)NOC[C@@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1
Topological polar surface area: 128.0
XLogP: -4.6
The molecule is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid.
IUPAC name: (7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine
SMILES: Cc1cncc2c1CC[C@@H]2C
SELFIES: [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][Branch1][C]
InChI: InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1
Topological polar surface area: 12.9
XLogP: 2.4
The molecule is a phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of phthalazines, a tertiary amino compound and a member of monochlorobenzenes.
IUPAC name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
SMILES: CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
SELFIES: [C][N][C][C][C][C][Branch2][Ring1][#C][N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
Topological polar surface area: 35.9
XLogP: 4.4
The molecule is a phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrocatechol.
IUPAC name: 2-hydroxy-4-nitrophenolate
SMILES: O=[N+]([O-])c1ccc([O-])c(O)c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1
Topological polar surface area: 89.1
XLogP: 2.3
The molecule is a diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a member of furans and a bridged compound.
IUPAC name: (1R,3S,9S,11S,17S)-3-(furan-3-yl)-4,15-dioxahexacyclo[9.6.1.01,9.02,6.09,17.013,17]octadeca-2(6),7,12-triene-5,14-dione
SMILES: O=C1OC[C@@]23C1=C[C@H]1C[C@@]24C=CC2=C([C@@H](c5ccoc5)OC2=O)[C@]43C1
SELFIES: [O][=C][O][C][C@@][C][Ring1][Branch1][=C][C@H1][C][C@@][Ring1][=Branch1][C][=C][C][=C][Branch1][S][C@@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][Ring1][#Branch2][=O][C@][Ring1][#C][Ring2][Ring1][Ring2][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H14O5/c21-16-12-1-3-18-6-10-5-13-17(22)24-9-20(13,18)19(18,7-10)14(12)15(25-16)11-2-4-23-8-11/h1-5,8,10,15H,6-7,9H2/t10-,15+,18+,19+,20+/m0/s1
Topological polar surface area: 65.7
XLogP: 2.0
The molecule is an organophosphate oxoanion that is the conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-amino-2-deoxy-D-glucopyranose 6-phosphate.
IUPAC name: [(2R,3S,4R,5R)-5-azaniumyl-3,4,6-trihydroxyoxan-2-yl]methyl phosphate
SMILES: N[C@H]1C(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1
Topological polar surface area: 170.0
XLogP: -6.9
The molecule is the D-enantiomer of threitol. It has a role as a human metabolite. It is an enantiomer of a L-threitol.
IUPAC name: (2R,3R)-butane-1,2,3,4-tetrol
SMILES: OC[C@@H](O)[C@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1
Topological polar surface area: 80.9
XLogP: -2.3
The molecule is a sterol 3beta-D-glucoside in which the parent sterol is 16,17-didehydropregnenolone. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 20-oxo steroid. It derives from a 16,17-didehydropregnenolone.
IUPAC name: 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES: CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][C@H1][C@@H1][C][C][=C][C][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][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]
InChI: InChI=1S/C27H40O7/c1-14(29)18-6-7-19-17-5-4-15-12-16(8-10-26(15,2)20(17)9-11-27(18,19)3)33-25-24(32)23(31)22(30)21(13-28)34-25/h4,6,16-17,19-25,28,30-32H,5,7-13H2,1-3H3/t16-,17-,19-,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Topological polar surface area: 116.0
XLogP: 2.3
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that is 2'-deoxycytidine 5'-diphosphate (CDP) substituted by a hydroxymethyl group at position 5. It derives from a CDP.
IUPAC name: [(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)cc1CO
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch2][Ring1][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][S][C][=C][Ring2][Ring1][#Branch1][C][O]
InChI: InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Topological polar surface area: 222.0
XLogP: -4.7
The molecule is a hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. It is a hexahydroxyflavanone, a 3',5'-dihydroxyflavanone, a secondary alpha-hydroxy ketone, a member of 4'-hydroxyflavanones and a member of dihydroflavonols. It derives from a myricetin.
IUPAC name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H
Topological polar surface area: 148.0
XLogP: 1.1
The molecule is a linear trisaccharide consisting of alpha-KDN, beta-D-galactose and D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope.
IUPAC name: (2S,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][Branch1]
InChI: InChI=1S/C21H36O19/c22-2-6(26)10(28)16-9(27)5(25)1-21(39-16,20(34)35)40-17-11(29)7(3-23)37-19(14(17)32)38-15-8(4-24)36-18(33)13(31)12(15)30/h5-19,22-33H,1-4H2,(H,34,35)/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17-,18?,19-,21-/m0/s1
Topological polar surface area: 326.0
XLogP: -7.2
The molecule is a diamino acid that is heptanoic acid substituted by amino groups at positions 3 and 7 respectively (the 3S stereoisomer). It is a beta-amino acid and a diamino acid. It derives from a heptanoic acid.
IUPAC name: (3S)-3,7-diaminoheptanoic acid
SMILES: NCCCC[C@H](N)CC(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1
Topological polar surface area: 89.3
XLogP: -3.3
The molecule is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.
IUPAC name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxylato-6-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonatooxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonatooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][#Branch1][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch2][Branch1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N][C@H1][Ring2][=Branch2][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1
Topological polar surface area: 763.0
XLogP: 10.4