JAZL/ChemGist-CHON huggingface dataset:
Compound: Phenylacetylglutamine
SMILES: O=C(O)[C@@H](NC(=O)Cc1ccccc1)CCC(=O)N
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
Synonyms: Phenylacetylglutamine, 28047-15-6, Phenylacetyl-L-glutamine, L-Glutamine, N2-(phenylacetyl)-, 92358I79RG, (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid, DTXSID90182324, NSC-203800, ASTUGENAL COMPONENT PHENYLACETYLGLUTAMINE, ANTINEOPLASTON AS2-1 COMPONENT PHENYLACETYLGLUTAMINE, ANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETYLGLUTAMINE, (2S)-5-amino-5-oxo-2-((2-phenylacetyl)amino)pentanoic acid, RefChem:861691, DTXCID00104815, PHENYLAC-GLN-OH, Phenylacetyl L-Glutamine, (S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acid, alpha-N-Phenylacetyl-L-glutamine, MFCD01725188, NSC 203800, N2-(2-Phenylacetyl)-L-glutamine, L-N(sup 2)-(Phenylacetyl)glutamine, Glutamine, N2-(phenylacetyl)-, L-, N(2)-phenylacetyl-L-glutamine, N(2)-(phenylacetyl)-L-glutamine, PA-L-Glutamine, (2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid, N-Phenylacetyl-L-glutamine (Phenylacetylglutamine), BRN 2593680, N-PhenylAc-Gln-OH, Glutamine, N(sup 2)-(phenylacetyl)-, L-, 3-09-00-02227 (Beilstein Handbook Reference), L-N(sup 2)-(Phenylacetyl), PhenylAc-Gln-OH, AldrichCPR, SCHEMBL236527, orb1301942, orb3033013, orb3141131, (S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoicacid, CHEMBL4303372, UNII-92358I79RG, CHEBI:17884, PHENYLACETYLGLUTAMINE [MI], N~2~-(Phenylacetyl)-L-glutamine, MSK15417, PHENYLACETYLGLUTAMINE [WHO-DD], AKOS010385089, EBC-616021, FD21545, HY-W050026, DS-16807, SY104562, CS-0031369, NS00014900, S6076, C04148, F218439, Q7181415, BRD-K70592483-001-01-0
Theoretical properties:
molecular_formula: C13H16N2O4
molecular_weight: 264.28 g/mol
exact_mass: 264.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 19
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N(2)-phenylacetyl-L-glutamine is an a N2-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.
chebi: An a <em>N</em><small><sup>2</small></sup>-phenylacetylglutamine having <small>L</small>-configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenylacetylglutamine is a product formed by the conjugation of phenylacetate and glutamine. It is a common metabolite that occurs naturally in human urine.
The highly-nitrogenous compound is most commonly encountered in human subjects with urea cycle disorders. Conditions such as uremia or hyperammonemia tend to cause high levels of nitrogen in the form of ammonia in the blood. Uremic conditions are a result of defects in enzymes that convert ammonia to urea: the primary nitrogenous waste metabolite in the urea cycle.
Compound: 1-(2-methyl-1H-indol-3-yl)propan-2-amine
SMILES: [nH]1c2c(cccc2)c(c1C)CC(N)C
InChIKey: AXZQFXRPULJFQK-UHFFFAOYSA-N
Synonyms: 1-(2-methyl-1H-indol-3-yl)propan-2-amine, 4966-28-3, 1H-Indole-3-ethanamine, alpha,2-dimethyl-, 2,alpha-Dmt, 2,alpha-Dimethyltryptamine, QAH3JR2679, SCHEMBL15281761, DTXSID001023603, AKOS006288729, Indole, 3-(2-aminopropyl)-2-methyl-, alpha,2-Dimethyl-1H-indole-3-ethanamine
Theoretical properties:
molecular_formula: C12H16N2
molecular_weight: 188.27 g/mol
exact_mass: 188.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 41.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,α-Dimethyltryptamine (2,α-DMT), also known as 2-methyl-α-methyltryptamine (2-Me-αMT or 2-Me-AMT), is a tryptamine and a lesser-known psychedelic drug. It is the 2,α-dimethyl analogue of DMT and the 2-methyl derivative of α-methyltryptamine (αMT or AMT).
Compound: labdane
SMILES: [C@]12([C@H](C(CCC1)(C)C)CC[C@@H]([C@@H]2CC[C@@H](CC)C)C)C
InChIKey: LEWJAHURGICVRE-AISVETHESA-N
Synonyms: labdane, 561-90-0, CHEBI:36505, DTXSID80429533, 2alpha,3alpha-Dihydroxy-labda-8(17),12(13),14(15)-triene, RefChem:152000, DTXCID70380366, (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene, SCHEMBL333223, CHEMBL1087749, Q8214660, (4aR,5S,6S,8aS)-1,1,4a,6-Tetramethyl-5-[(3R)-3-methylpentyl]decahydronaphthalene
Theoretical properties:
molecular_formula: C20H38
molecular_weight: 278.5 g/mol
exact_mass: 278.297351212 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Labdane is a diterpene and a terpenoid fundamental parent.
chembl: LABDANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Labdane is a natural bicyclic diterpene.  It forms the structural core for a wide variety of natural products collectively known as labdanes or labdane diterpenes.  The labdanes were so named because the first members of the class were originally obtained from labdanum, a resin derived from the gum rockrose.
A variety of biological activities have been determined for labdane diterpenes including antibacterial, antifungal, antiprotozoal, and anti-inflammatory activities. Natural labdanes in tree resin are believed to be the precursors of amber, which polymerise under great pressure.
Compound: Talastine
SMILES: O=c1n(nc(Cc2ccccc2)c3c1cccc3)CCN(C)C
InChIKey: LCAAMXMULMCKLJ-UHFFFAOYSA-N
Synonyms: Talastine, 16188-61-7, Talastina, Talastinum, 49AB2PA48B, DTXSID20167265, 4-benzyl-2-[2-(dimethylamino)ethyl]-1,2-dihydrophthalazin-1-one, 4-benzyl-2-(2-dimethylaminoethyl)phthalazin-1-(2H)-one, 4-benzyl-2-(2-(dimethylamino)ethyl)-1,2-dihydrophthalazin-1-one, RefChem:187293, DTXCID7089756, R06AB07, Talastine [INN], 4-Benzyl-2-(2-(dimethylamino)ethyl)phthalazin-1(2H)-one, 4-benzyl-2-[2-(dimethylamino)ethyl]phthalazin-1-one, Talastine (INN), 4-benzyl-2-[2-(dimethylamino)ethyl]phthalazin-1(2H)-one, Talastinum [INN-Latin], Talastina [INN-Spanish], UNII-49AB2PA48B, Talastin, TALASTINE [MI], TALASTINE [WHO-DD], SCHEMBL30502, orb1819144, 4-Benzyl-2-(2-dimethylaminoethyl)-1(2H)-phthalazinon, CHEMBL1742439, SCHEMBL29350005, 2-(2-(Dimethylamino)ethyl)-4-benzyl-1(2H)phthalazinone, CHEBI:135308, DB13349, HY-W683872, FT170151, TS-09543, D07399, Q6578658
Theoretical properties:
molecular_formula: C19H21N3O
molecular_weight: 307.4 g/mol
exact_mass: 307.168462302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 35.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Talastine is a member of phthalazines.
chembl: TALASTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Talastine (trade name Ahanon) is an antihistamine.
Compound: 3-acetyloxy-2-aminopropanoic acid
SMILES: O=C(O)C(N)COC(=O)C
InChIKey: VZXPDPZARILFQX-UHFFFAOYSA-N
Synonyms: 3-acetyloxy-2-aminopropanoic acid, RefChem:1067267, 3-acetyloxy-2-azaniumylpropanoate, 3-(acetyloxy)-2-aminopropanoic acid, 4985-36-8, O-Acetyl-DL-serine, 3-acetoxy-2-amino-propanoic acid, o-Acetylserine #, NSC 16549, NSC-16549, O-acetyl-d,l-serine, NSC 408393, NSC-231949, NSC-408393, Serine, acetate (ester), DL-Serine, acetate (ester), SCHEMBL770416, SCHEMBL9481631, DTXSID00863475, VZXPDPZARILFQX-UHFFFAOYSA-N, NSC16549, MFCD00067195, NSC226230, NSC231949, NSC408393, NS00126207, EN300-6747133, 89417-53-8
Theoretical properties:
molecular_formula: C5H9NO4
molecular_weight: 147.13 g/mol
exact_mass: 147.05315777 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 89.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An acetyl-<small>L</small>-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria.
wikipedia: O-Acetylserine is an α-amino acid with the chemical formula HO2CCH(NH2)CH2OC(O)CH3.  It is an intermediate in the biosynthesis of the common amino acid cysteine in bacteria and plants.  O-Acetylserine is biosynthesized by acetylation of the serine by the enzyme serine transacetylase. The enzyme O-acetylserine (thiol)-lyase, using sulfide sources, converts this ester into cysteine, releasing acetate:

HO2CCH(NH2)CH2OH  →  HO2CCH(NH2)CH2OC(O)CH3
HO2CCH(NH2)CH2OC(O)CH3  →  HO2CCH(NH2)CH2SH
SMILES: Oc1c(O)ccc(c1)/C=C/c2cc(O)cc(c2)O
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A stilbenol that is <i>trans</i>-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5.
chembl: PICEATANNOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Tridihexethyl
SMILES: OC(c1ccccc1)(C2CCCCC2)CC[N+](CC)(CC)CC
InChIKey: NPRHVSBSZMAEIN-UHFFFAOYSA-N
Synonyms: Tridihexethyl, Propethonum, 60-49-1, Tridihexethyl ion, Tridihexethyl cation, 7HE50A367X, CHEBI:9701, DTXSID0048553, (3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium, Benzenepropanaminium, gamma-cyclohexyl-N,N,N-triethyl-gamma-hydroxy-, chloride of tridihexethyl, RefChem:899427, DTXCID6028109, (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium, 3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium, UNII-7HE50A367X, Prestwick0_001042, Prestwick1_001042, Prestwick2_001042, Prestwick3_001042, SCHEMBL94230, BSPBio_000964, TRIDIHEXETHYL [VANDF], SPBio_002902, TRIDIHEXETHYL [WHO-DD], BPBio1_001062, CHEMBL1201354, DB00505, NCGC00179360-01, NCGC00179360-05, AB00514015, NS00004501, C07861, L001320, Q7841414, BRD-A22152765-003-10-0, Benzenepropanaminium,g-cyclohexyl-N,N,N-triethyl-g-hydroxy-, (3-CYCLOHEXYL-3-HYDROXY-3-PHENYLPROPYL)TRIETHYLAMMONIUM, BENZENEPROPANAMINIUM, .GAMMA.-CYCLOHEXYL-N,N,N-TRIETHYL-.GAMMA.-HYDROXY-
Theoretical properties:
molecular_formula: C21H36NO+
molecular_weight: 318.5 g/mol
exact_mass: 318.279689772 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 8
heavy_atom_count: 23
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tridihexethyl is a tertiary alcohol and a quaternary ammonium ion. It has a role as a muscarinic antagonist, an anti-ulcer drug and an antispasmodic drug.
chembl: TRIDIHEXETHYL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Tridihexethyl (which is commonly used as its chloride salt, tridihexethyl chloride)  is an anticholinergic, antimuscarinic and antispasmodic drug.  It may be used, usually in combination with other drugs, to treat acquired nystagmus or peptic ulcer disease. Many patients discontinue the drug because of unwanted side effects.
It is also known as Pathilon or Propethonum.
SMILES: O=C(O)CCCCCCC/C=C\CCCC
InChIKey: YWWVWXASSLXJHU-WAYWQWQTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tetradecenoic acid in which the double bond is at the 9-10 position and has <i>Z</i> configuration. Myristoleic acid has been isolated from <em>Serenoa repens</em> and has cytotoxic and apoptosis-inducing effects.
chembl: MYRISTOLEIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Methyl cyanoformate
SMILES: O=C(OC)C#N
InChIKey: OBWFJXLKRAFEDI-UHFFFAOYSA-N
Synonyms: Methyl cyanoformate, 17640-15-2, Carbonocyanidic acid, methyl ester, Cyanoformate methyl ester, Cyklon A [Czech], Cyklon A, FORMIC ACID, CYANO-, METHYL ESTER, EINECS 241-626-6, BRN 1742994, Methylester kyseliny kyanmravenci [Czech], Methylester kyseliny kyanmravenci, DTXSID1066235, 3-02-00-01587 (Beilstein Handbook Reference), RefChem:574555, DTXCID0035615, 241-626-6, methyl carbonocyanidate, 7S9M7F9JLT, methane, [(cyanocarbonyl)oxy]-, MFCD00013420, 2-methoxy-2-oxoacetonitrile, methylcyanoformat, methylcyanoformate, Mander's reagent, methyl-cyanoformate, Cyanoformic Acid Methyl Ester; Mander's Reagent; Methyl Carbonocyanidate; Methyl Cyanoformate, MeOCOCN, NCCOOMe, CH3OC(O)CN, Methyl cyanoformate, 99%, UNII-7S9M7F9JLT, [(Cyanocarbonyl)oxy]methane, SCHEMBL166474, ALBB-036369, AKOS015900076, AT37626, DB-044260, NS00025803, EN300-66501, InChI=1/C3H3NO2/c1-6-3(5)2-4/h1H, Q415666
Theoretical properties:
molecular_formula: C3H3NO2
molecular_weight: 85.06 g/mol
exact_mass: 85.016378338 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 50.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methyl cyanoformate is the organic compound with the formula CH3OC(O)CN.  It is used as a reagent in organic synthesis as a source of the methoxycarbonyl group, in which context it is also known as Mander's reagent.  When a lithium enolate is generated in diethyl ether or methyl t-butyl ether, treatment with Mander's reagent will selectively afford the C-acylation product.  Thus, for enolate acylation reactions in which C- vs. O-selectivity is a concern, methyl cyanoformate is often used in place of more common acylation reagent like methyl chloroformate.
Methyl cyanoformate is also an ingredient in Zyklon B. It has lachrymatory effects.
Compound: pyroglutamyl-histidyl-glycine
SMILES: O=C1N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC2N=CN=C2)CC1
InChIKey: VTKWFWXOVZIATL-NPPUSCPJSA-N
Synonyms: pyroglutamyl-histidyl-glycine, Pglu-his-gly, Pyr-his-gly, Pglu-his-gly-OH, pyroGlu-His-GlyOH, Pyro-glu-his-gly-OH, Colon mitosis inhibitor, Glycine, N-(N-(5-oxo-L-prolyl)-L-histidyl)-, RefChem:177833, 2-[[(2S)-3-(4H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetic acid, Ro 14-61332, SCHEMBL28309869, SCHEMBL30472543, Q7263652
Theoretical properties:
molecular_formula: C13H17N5O5
molecular_weight: 323.30 g/mol
exact_mass: 323.12296866 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 149 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pyroglutamyl-histidyl-glycine (pEHG) is an endogenous tripeptide that acts as a tissue-specific antimitotic and selectively inhibits the proliferation of colon epithelial cells. Early research indicated that pEHG had anorectic effects in mice and was possibly involved in the pathophysiology of anorexia nervosa. However, subsequent studies have found that pEHG lacks anorectic effects and does not alter food intake in mice.
Compound: FG 7142
SMILES: O=C(NC)c1ncc2[nH]c3c(c2c1)cccc3
InChIKey: QMCOPDWHWYSJSA-UHFFFAOYSA-N
Synonyms: FG 7142, FG-7142, ZK-31906, 60PO70N1BP, ZK-39106, RefChem:921593, 78538-74-6, N-Methyl-beta-carboline-3-carboxamide, N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide, FG7142, beta-Carboline-3-carboxylic acid N-methylamide, N-Methyl-9H-pyrido(3,4-b)indole-3-carboxamide, ZK 39106;LSU-65, 9H-Pyrido(3,4-b)indole-3-carboxamide, N-methyl-, 9H-Pyrido[3,4-b]indole-3-carboxamide, N-methyl-, SR-01000075632, UNII-60PO70N1BP, DTXSID30999832, QMCOPDWHWYSJSA-UHFFFAOYSA-N, ss-CCA methylamide, Tocris-0554, Lopac-E-006, Biomol-NT_000283, Lopac0_000533, MLS000859935, SCHEMBL194445, BPBio1_001102, CHEMBL429711, orb1309678, CHEMBL1256141, SCHEMBL29425001, SCHEMBL30232368, 3-carbomethylamide-beta-carboline, BDBM84955, CHEBI:93081, GLXC-06623, HMS2234N11, HMS3261L07, HMS3266K18, HMS3369C04, HMS3411E10, HMS3675E10, HMS3752K21, CAS_4375, EX-A3473, NSC_4375, Tox21_500533, MFCD00055075, PDSP1_001762, PDSP2_001745, AKOS024458561, CCG-204623, LP00533, SDCCGSBI-0050516.P002, NCGC00015391-01, NCGC00015391-02, NCGC00015391-03, NCGC00015391-04, NCGC00015391-05, NCGC00015391-06, NCGC00015391-11, NCGC00024649-01, NCGC00024649-02, NCGC00024649-03, NCGC00024649-04, NCGC00261218-01, AC-36405, AS-16895, BF160700, FG 7142?, SMR000326796, beta-carbolin-3-carboxylic acid methylamide, DB-361436, HY-100991, CS-0020671, E-006, EU-0100533, beta-carbolin-3-carboxylic acid N-methylamide, E75070, T11277, beta;-Carboline-3-carboxylic acid N-methylamide, Q5425452, SR-01000075632-1, SR-01000075632-3, BRD-K61951118-001-01-2, BRD-K61951118-001-07-9, N-METHYL-9H-PYRIDO(5,4-B)INDOLE-3-CARBOXAMIDE
Theoretical properties:
molecular_formula: C13H11N3O
molecular_weight: 225.25 g/mol
exact_mass: 225.090211983 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 57.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 27.5 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide is a member of beta-carbolines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: FG-7142 (ZK-31906) is a drug of the β-carboline family which acts as a partial inverse agonist at the benzodiazepine allosteric site of the GABAA receptor. It has anorectic, anxiogenic and pro-convulsant effects. It also increases release of acetylcholine and noradrenaline, and improves memory retention in animal studies.
Compound: Theodrenaline
SMILES: O=c1n(c(=O)c2n(CCNCC(O)c3cc(O)c(O)cc3)cnc2n1C)C
InChIKey: WMCMJIGLYZDKRN-UHFFFAOYSA-N
Synonyms: Theodrenaline, 13460-98-5, Teodrenalina, Noradrenaline theophylline, Theodrenalina, Theodrenalinum, RW8PD99T8G, 7-(2-(2-Hydroxy-2-(3,4-dihydroxyphenyl)ethylamino)ethyl)theophylline, 7-(2-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, RefChem:897612, C01CA23, 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione, Theodrenaline (INN), 7-(2-(2-(3,4-Dihydroxyphenyl)-2-hydroxyethylamino)ethyl)theophylline, THEODRENALINE [INN], Norphedrinoethyltheophylline, Theodrenalina [DCIT], Theodrenaline [INN:BAN], Teodrenalina [INN-Spanish], Theodrenalinum [INN-Latin], UNII-RW8PD99T8G, BRN 0590101, Theodrenalin, D 470, 7-(2-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)theophylline, 5-26-14-00012 (Beilstein Handbook Reference), 7-(2-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione, SCHEMBL150110, THEODRENALINE [WHO-DD], orb1708370, CHEMBL2107608, DTXSID40864406, CHEBI:135580, HY-U00344, AKOS015913854, Theophylline, 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-, CS-7379, DB12927, DA-58517, NS00008078, D07155, Q7782198, Theophylline, 7-(2-((beta,3,4-trihydroxyphenethyl)amino)ethyl)-, (+/-)-7-(2-(2-(3,4-DIHYDROXYPHENYL)-2-HYDROXYETHYLAMINO)ETHYL)THEOPHYLLINE
Theoretical properties:
molecular_formula: C17H21N5O5
molecular_weight: 375.4 g/mol
exact_mass: 375.15426879 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 131 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Theodrenaline is an oxopurine.
chembl: THEODRENALINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Theodrenaline (INNTooltip International Nonproprietary Name), also known as noradrenalinoethyltheophylline or as noradrenaline theophylline, is a chemical linkage of norepinephrine (noradrenaline) and theophylline used as a cardiac stimulant. It is sometimes combined with cafedrine.
Compound: ARBUTAMINE
SMILES: Oc1c(O)ccc(c1)[C@@H](O)CNCCCCc2ccc(O)cc2
InChIKey: IIRWWTKISYTTBL-SFHVURJKSA-N
Synonyms: ARBUTAMINE, 128470-16-6, Arbutamina, Arbutaminum, 4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol, B07L15YAEV, CHEBI:50580, DTXSID00155908, 4-((1R)-1-hydroxy-2-((4-(4-hydroxyphenyl)butyl)amino)ethyl)benzene-1,2-diol, (-)-Arbutamine, RefChem:559910, DTXCID3078399, C01CA22, 130783-37-8, 4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol, 1,2-Benzenediol, 4-[(1R)-1-hydroxy-2-[[4-(4-hydroxyphenyl)butyl]amino]ethyl]-, Arbutamine [INN:BAN], Arbutaminum [INN-Latin], Arbutamina [INN-Spanish], UNII-B07L15YAEV, 1,2-Benzenediol, 4-[(1R)-1-hydroxy-2-[[4-(4-hydroxyphenyl)butyl]amino]ethyl]-; 1,2-Benzenediol, 4-[1-hydroxy-2-[[4-(4-hydroxyphenyl)butyl]amino]ethyl]-, (R)-; 4-[(1R)-1-Hydroxy-2-[[4-(4-hydroxyphenyl)butyl]amino]ethyl]-1,2-benzenediol; (-)-Arbutamine; Arbutamine, ARBUTAMINE [MI], ARBUTAMINE [INN], ARBUTAMINE [VANDF], ARBUTAMINE [WHO-DD], SCHEMBL521645, orb1710395, CHEMBL1201251, SCHEMBL29390265, EBC-26772, MFCD16628073, AKOS040732463, DB01102, HY-16056, MS-24685, DB-228967, CS-0006131, NS00002336, G13889, T10364, EN300-18815718, Q4784959, (R)-3,4-DIHYDROXY-.ALPHA.-(((4-(P-HYDROXYPHENYL)BUTYL)AMINO)METHYL)BENZYL ALCOHOL, 1,2-BENZENEDIOL, 4-(1-HYDROXY-2-((4-(4-HYDROXYPHENYL)BUTYL)AMINO)ETHYL)-, (1R)
Theoretical properties:
molecular_formula: C18H23NO4
molecular_weight: 317.4 g/mol
exact_mass: 317.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 23
topological_polar_surface_area: 93 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 8.42e-02 g/L
Descriptions:
pubchem: Arbutamine is a catecholamine. It has a role as a beta-adrenergic agonist and a cardiotonic drug.
chembl: ARBUTAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Arbutamine is a cardiac stimulant. It stimulates β adrenergic receptors.
Compound: Norephendrinetheophylline
SMILES: O=c1n(c(=O)c2n(CCNC(C(O)c3ccccc3)C)cnc2n1C)C
InChIKey: UJSKUDDDPKGBJY-UHFFFAOYSA-N
Synonyms: Norephendrinetheophylline, Cafedrinum, Cafedrina, 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione, Cafedrine (BAN), 14535-83-2, SCHEMBL147271, CHEMBL2104207, 7-(2-(1-Methyl-2-hydroxy-2-phenylethylamino)ethyl)theophylline monohydrochloride, NS00003637, D07151, 7-[2-(2-hydroxy-1 methyl-2-phenylethyl-amino)ethyl]theophylline, 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-((2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl- (VAN), 7-{2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Theoretical properties:
molecular_formula: C18H23N5O3
molecular_weight: 357.4 g/mol
exact_mass: 357.18008961 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 90.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CAFEDRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.