introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is a galactosamine oligosaccharide and an amino tetrasaccharide.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[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](O)[C@H]3O)[C@H]2N=C(C)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][Ring1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Ring2][Ring1][=Branch1][N][=C][Branch1][C][C][O][O][C@H1][Ring2][Ring2][S][O]
InChI: InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1
Topological polar surface area: 400.0
XLogP: -7.4
The molecule is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a member of phenols, an enoate ester, a methyl ester and a secondary carboxamide.
IUPAC name: methyl (Z)-3-[(1-acetyl-8-hydroxy-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate
SMILES: COC(=O)/C=C\NC(=O)c1cc2c([nH]c3c(O)cccc32)c(C(C)=O)n1
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][\N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][NH1][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][Ring1][P]
InChI: InChI=1S/C18H15N3O5/c1-9(22)15-17-11(10-4-3-5-13(23)16(10)21-17)8-12(20-15)18(25)19-7-6-14(24)26-2/h3-8,21,23H,1-2H3,(H,19,25)/b7-6-
Topological polar surface area: 121.0
XLogP: 2.1
The molecule is a monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has a role as a plant hormone.
IUPAC name: (E)-dodec-2-enedioic acid
SMILES: O=C(O)/C=C/CCCCCCCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
Topological polar surface area: 74.6
XLogP: 3.0
The molecule is a member of the class of tetracyclines that is anhydrotetracycline in which one of the methyl groups attached to the nitrogen has been replaced by hydrogen. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a tautomer of a desmethylanhydrotetracycline zwitterion.
IUPAC name: (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILES: CN[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12
SELFIES: [C][N][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][N][O][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1
Topological polar surface area: 170.0
XLogP: 1.9
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid.
IUPAC name: (5Z,8S,9E,11Z)-8-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,9,11-trienoate
SMILES: CCCCC[C@H]1O[C@H]1C/C=C\C=C\[C@H](C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][=C][\C@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-7-14-18-19(24-18)15-10-6-9-13-17(25-23)12-8-4-5-11-16-20(21)22/h4,6,8-10,13,17-19,23H,2-3,5,7,11-12,14-16H2,1H3,(H,21,22)/p-1/b8-4-,10-6-,13-9+/t17-,18+,19-/m0/s1
Topological polar surface area: 82.1
XLogP: 4.9
The molecule is a member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat-to-fat ratio for livestock. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is a member of phenylethanolamines, a C-nitro compound, a secondary amino compound, a secondary alcohol and an aromatic ether.
IUPAC name: 1-(4-methoxyphenyl)-2-[4-(4-nitrophenyl)butan-2-ylamino]ethanol
SMILES: COc1ccc(C(O)CNC(C)CCc2ccc([N+](=O)[O-])cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H24N2O4/c1-14(3-4-15-5-9-17(10-6-15)21(23)24)20-13-19(22)16-7-11-18(25-2)12-8-16/h5-12,14,19-20,22H,3-4,13H2,1-2H3
Topological polar surface area: 87.3
XLogP: 3.2
The molecule is a derivative of D-alanine having a carboxymethyl substituent on the alpha-nitrogen. It is a conjugate acid of a N-(carboxylatomethyl)-D-alanine.
IUPAC name: (2R)-2-(carboxymethylamino)propanoic acid
SMILES: C[C@@H](NCC(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
Topological polar surface area: 86.6
XLogP: -2.9
The molecule is an organic cation obtained by protonation of the amino group of 4-methoxy-3-indolylmethylamine. It has a role as an Arabidopsis thaliana metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-methoxy-3-indolylmethylamine.
IUPAC name: (4-methoxy-1H-indol-3-yl)methylazanium
SMILES: COc1cccc2[nH]cc(C[NH3+])c12
SELFIES: [C][O][C][=C][C][=C][C][NH1][C][=C][Branch1][Ring1][C][NH3+1][C][Ring1][O][=Ring1][#Branch1]
InChI: InChI=1S/C10H12N2O/c1-13-9-4-2-3-8-10(9)7(5-11)6-12-8/h2-4,6,12H,5,11H2,1H3/p+1
Topological polar surface area: 52.7
XLogP: 0.9
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1
Topological polar surface area: 133.0
XLogP: 3.7
The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as an antidote to opioid poisoning, a mu-opioid receptor antagonist and a central nervous system depressant. It contains a naloxone(1+).
IUPAC name: (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl
SELFIES: [C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S].[Cl]
InChI: InChI=1S/C19H21NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,14,17,21,23H,1,5-10H2;1H/t14-,17+,18+,19-;/m1./s1
Topological polar surface area: 70.0
The molecule is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position. It is a conjugate acid of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate.
IUPAC name: (Z)-2-hydroxy-3-[(E)-3-oxoprop-1-enyl]but-2-enedioic acid
SMILES: O=C/C=C/C(C(=O)O)=C(/O)C(=O)O
SELFIES: [O][=C][/C][=C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][/O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-
Topological polar surface area: 112.0
XLogP: -0.1
The molecule is an N-acylglycine with an acyl group that is heptanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a heptanoic acid.
IUPAC name: 2-(heptanoylamino)acetic acid
SMILES: CCCCCCC(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
Topological polar surface area: 66.4
XLogP: 1.6
The molecule is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, an agrochemical and a herbicide. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.
IUPAC name: 4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILES: CCN=c1nc(OC)[nH]c(=NC(C)C)[nH]1
SELFIES: [C][C][N][=C][N][=C][Branch1][Ring1][O][C][NH1][C][=Branch1][#Branch1][=N][C][Branch1][C][C][C][NH1][Ring1][N]
InChI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
Topological polar surface area: 72.0
XLogP: 2.7
The molecule is a cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug and a drug allergen.
IUPAC name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
SELFIES: [N][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][S][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
Topological polar surface area: 138.0
XLogP: -1.8
The molecule is a haloacetic acid that is acetic acid in which one of the hydrogens of the methyl group is replaced by an iodine atom. It has a role as an alkylating agent. It is an organoiodine compound and a haloacetic acid.
IUPAC name: 2-iodoacetic acid
SMILES: O=C(O)CI
SELFIES: [O][=C][Branch1][C][O][C][I]
InChI: InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)
Topological polar surface area: 37.3
XLogP: 0.5
The molecule is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotetracyclic compound and a tertiary alcohol.
IUPAC name: (1R,7R,8R,11S,12S,13R,14R)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one
SMILES: C[C@@H]1[C@H]2CC[C@@](C)(O)[C@@H]3CC=C4C(=O)O[C@H]1[C@@H]4[C@H]23
SELFIES: [C][C@@H1][C@H1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][=C][C][=Branch1][C][=O][O][C@H1][Ring1][#C][C@@H1][Ring1][=Branch1][C@H1][Ring1][S][Ring1][#Branch2]
InChI: InChI=1S/C15H20O3/c1-7-8-5-6-15(2,17)10-4-3-9-12(11(8)10)13(7)18-14(9)16/h3,7-8,10-13,17H,4-6H2,1-2H3/t7-,8-,10-,11-,12+,13-,15-/m1/s1
Topological polar surface area: 46.5
XLogP: 2.0
The molecule is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide, a member of phenols and an aryl sulfate. It derives from a gamma-valerolactone.
IUPAC name: [2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfate
SMILES: O=C1CCC(Cc2ccc(O)c(OS(=O)(=O)O)c2)O1
SELFIES: [O][=C][C][C][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N][O][Ring2][Ring1][C]
InChI: InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)
Topological polar surface area: 119.0
XLogP: 0.9
The molecule is the conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-6-hydroxynicotine. It is an enantiomer of a (R)-6-hydroxynicotinium.
IUPAC name: 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one
SMILES: CN1CCC[C@H]1c1ccc(O)[nH+]c1
SELFIES: [C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][NH1+1][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1
Topological polar surface area: 33.5
XLogP: 0.1
The molecule is a steroid sulfate that is the 3-sulfate of epiandrosterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a steroid sulfate. It derives from an epiandrosterone. It is a conjugate acid of an epiandrosterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.
IUPAC name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][Ring1][O][C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1
Topological polar surface area: 89.0
XLogP: 3.3
The molecule is tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic, an antidyskinesia agent, a muscarinic antagonist and a oneirogen.
IUPAC name: (1R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane
SMILES: CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2
SELFIES: [C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20?
Topological polar surface area: 12.5
XLogP: 4.5
The molecule is the methyl ester of phenylglyoxylic acid with methanol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a methyl ester and an alpha-ketoester. It derives from a phenylglyoxylic acid.
IUPAC name: methyl 2-oxo-2-phenylacetate
SMILES: COC(=O)C(=O)c1ccccc1
SELFIES: [C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
Topological polar surface area: 43.4
XLogP: 1.7
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#23-CoA; major species at pH 7.3. It is a conjugate base of an oscr#23-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC/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]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C41H70N7O21P3S/c1-26-27(49)21-28(50)40(66-26)63-19-14-12-10-8-6-4-5-7-9-11-13-15-31(52)73-20-18-43-30(51)16-17-44-38(55)35(54)41(2,3)23-65-72(61,62)69-71(59,60)64-22-29-34(68-70(56,57)58)33(53)39(67-29)48-25-47-32-36(42)45-24-46-37(32)48/h13,15,24-29,33-35,39-40,49-50,53-54H,4-12,14,16-23H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-4/b15-13+/t26-,27+,28+,29+,33+,34+,35-,39+,40+/m0/s1
Topological polar surface area: 459.0
XLogP: -1.5
The molecule is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is a lactam, a benzothiazepine, a tertiary amino compound, an acetate ester and an aromatic ether.
IUPAC name: [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILES: COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][P][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
Topological polar surface area: 84.4
XLogP: 3.1
The molecule is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-nitropropanoic acid. It is a tautomer of a 3-aci-nitropropanoate.
IUPAC name: 3-nitropropanoate
SMILES: O=C([O-])CC[N+](=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
Topological polar surface area: 86.0
XLogP: 0.2
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=N][C@@H1][C][C@H1][C][C][O][C@H1][Ring1][Branch1][O][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][N][C][O][Ring1][Ring1]
InChI: InChI=1S/C26H38O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h14,18-23H,6-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1
Topological polar surface area: 110.0
XLogP: 2.4
The molecule is a carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate.
IUPAC name: (9S,10R)-10-hydroxy-9-phosphonooxyoctadecanoic acid
SMILES: CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(=O)O)OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17+/m1/s1
Topological polar surface area: 124.0
XLogP: 4.0
The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound.
IUPAC name: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES: OC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
SELFIES: [O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][O]
InChI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
Topological polar surface area: 61.7
XLogP: 2.2
The molecule is a member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a methylcarbamoyl group. It has a role as an apoptosis inducer. It is a carbamate ester, a dicarboximide, a pyrrolidinone and a N-hydroxysuccinimide ester. It derives from a succinimide.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate
SMILES: CN=C(O)ON1C(=O)CCC1=O
SELFIES: [C][N][=C][Branch1][C][O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C6H8N2O4/c1-7-6(11)12-8-4(9)2-3-5(8)10/h2-3H2,1H3,(H,7,11)
Topological polar surface area: 75.7
XLogP: -0.9