JAZL/ChemGist-CHON huggingface dataset:
Compound: Synhexyl
SMILES: O1c2c(c(O)cc(c2)CCCCCC)C=3CC(C)CCC3C1(C)C
InChIKey: OORFXDSWECAQLI-UHFFFAOYSA-N
Synonyms: Synhexyl, Parahexyl, 3-Homotetrahydrocannibinol, 117-51-1, 3-Hexyl-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-ol, BRN 0091274, UNII-450N174F9W, SYNHEXYL [MI], 450N174F9W, 3-Hexyl-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol, N-HEXYL-.DELTA.3THC, 3-HOMOTETRAHYDROCANNABINOL, 5-17-04-00430 (Beilstein Handbook Reference), RefChem:186996, N-HEXYL-DELTA3THC, OORFXDSWECAQLI-UHFFFAOYSA-N, Pyrahexyl, 6H-DIBENZO(b,d)PYRAN-1-OL, 3-HEXYL-7,8,9,10-TETRAHYDRO-6,6,9-TRIMETHYL-, 3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol, 1-Hydroxy-3-n-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydro-6-dibenzopyran, Synhexyl (>85%), DEA No. 7374, SCHEMBL1114914, CHEMBL3245948, DTXSID90861748, AAA11751, 3-Hexyl-1-hydroxy-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran, NS00114112, C22779, Q5661432, 3-Hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-ol #, 3-Hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-ol
Theoretical properties:
molecular_formula: C22H32O2
molecular_weight: 328.5 g/mol
exact_mass: 328.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Parahexyl, also known as synhexyl, is a synthetic homologue of tetrahydrocannabinol (THC) which was invented in 1941 during attempts to elucidate the structure of Δ9-THC, one of the active components of cannabis.
Parahexyl is similar in both structure and activity to THC, differing only in the position of one double bond and the lengthening of the 3-pentyl chain by one CH2 group to n-hexyl. Parahexyl produces effects typical of other cannabinoid receptor agonists in animals. It has a somewhat higher oral bioavailability than THC itself but is otherwise very similar. Presumably, it acts as a CB1 receptor agonist in the same way as THC, but as there has been no research published using parahexyl since the discovery of the CB1 receptor, this has not been definitively confirmed.
Parahexyl was occasionally used as an anxiolytic in the mid-20th century, the dosage ranging from 5 mg to 90 mg.
Parahexyl was made illegal under UN convention in 1971 on the basis of its structural similarity and similar effects profile to THC. Parahexyl was placed into the most restrictive Schedule I as a compound with no medical use.
Compound: (R)-4-(2-(2-(2-methyl-1-pyrrolidinyl)ethyl)-1-benzofuran-5-yl)benzonitrile
SMILES: o1c2c(cc(-c3ccc(C#N)cc3)cc2)cc1CCN4[C@@H](CCC4)C
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N
Synonyms: (R)-4-(2-(2-(2-methyl-1-pyrrolidinyl)ethyl)-1-benzofuran-5-yl)benzonitrile, benzonitrile, 4-(2-(2-((2r)-2-methyl-1-pyrrolidinyl)ethyl)-5-benzofuranyl)-, 4-(2-(2-(2-Methyl-1-pyrrolidinyl)ethyl)-1-benzofuran-5-yl)benzonitrile, BENZONITRILE, 4-[2-[2-[(2R)-2-METHYL-1-PYRROLIDINYL]ETHYL]-5-BENZOFURANYL]-, RefChem:916946, ABT-239, 460746-46-7, (R)-4-(2-(2-(2-methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile, ABT 239, ABT239, MFCD13248643, 4-(2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile, CHEMBL351231, 86H6B395PI, 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile, ABT-239 (tartrate), benzofuran-5-yl)benzonitrile, UNII-86H6B395PI, 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]benzofuran-5-yl]benzonitrile, SCHEMBL118976, 4-(2-{2-[(2R)-2-Methylpyrrolidin-1-yl]ethyl}-, GTPL1218, orb1707727, SCHEMBL31575064, DTXSID00196710, KFHYZKCRXNRKRC-MRXNPFEDSA-N, GLXC-04792, ABT-239?, (R)-4-(2-(2-(2-methylpyrrolidinyl)ethyl)benzofuran-5-yl)benzonitrile, BDBM50139391, EX-A14941, AKOS015891396, CS-5904, EBC-495075, NCGC00386570-01, AS-76470, HY-12195, D94991, Q4650421, BRD-K22749967-046-02-3, Z1816526082, 4-(2-{2-[(2r)-2-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)benzonitrile, 4-(2-{2-[(2R)-2-methylpyrrolidinyl]ethyl}-benzofuran-5-yl)benzonitrile, 4-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)benzonitrile, 4-{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-benzonitrile
Theoretical properties:
molecular_formula: C22H22N2O
molecular_weight: 330.4 g/mol
exact_mass: 330.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 40.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: ABT-239 is an H3-receptor inverse agonist developed by Abbott. It has stimulant and nootropic effects, and has been investigated as a treatment for ADHD, Alzheimer's disease, and schizophrenia. ABT-239 is more active at the human H3 receptor than comparable agents such as thioperamide, ciproxifan, and cipralisant. It was ultimately dropped from human trials after showing the dangerous cardiac side effect of QT prolongation, but is still widely used in animal research into H3 antagonists / inverse agonists.
Compound: 7-Dehydrositosterol
SMILES: O[C@@H]1CC2=CC=C3[C@H]4[C@]([C@@H]([C@@H](CC[C@H](C(C)C)CC)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: ARVGMISWLZPBCH-XHVHEOSNSA-N
Synonyms: 7-Dehydrositosterol, 521-04-0, A6478ODO9X, DTXSID50200093, 5,7-cholestadien-24 alpha-ethyl-3-beta-ol, (3S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, 7-Dehydro-beta-sitosterol, (3S,9S,10R,13R,14R,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, DELTA7-SITOSTEROL, RefChem:105993, DTXCID50122584, 208-300-5, Stigmasta-5,7-dien-3beta-ol, UNII-A6478ODO9X, Stigmasta-5,7-dien-3-beta-ol, not irradiated, EINECS 208-300-5, .DELTA.7-SITOSTEROL, SCHEMBL465805, 7-DEHYDROSITOSTEROL [MI], ARVGMISWLZPBCH-XHVHEOSNSA-N, .DELTA.5,7-STIGMASTADIENOL, LMST01040120, (3.BETA.)-STIGMASTA-5,7-DIEN-3-OL, STIGMASTA-5,7-DIEN-3-OL, (3.BETA.)-, 24(R)-ETHYLCHOLESTA-5,7-DIEN-3.BETA.-OL, Q4116467
Theoretical properties:
molecular_formula: C29H48O
molecular_weight: 412.7 g/mol
exact_mass: 412.370516150 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 7-Dehydrositosterol is a sterol which serves as a precursor for sitocalciferol (vitamin D5).
Compound: SCHEMBL713284
SMILES: O=C1NC(=O)C(C2=C[C@@H]3C[C@H](C2)CC3)(CC)C(N1)=O
InChIKey: MKELYWOVSPVORM-DTWKUNHWSA-N
Synonyms: SCHEMBL713284
Theoretical properties:
molecular_formula: C14H18N2O3
molecular_weight: 262.30 g/mol
exact_mass: 262.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Levobetaxolol
SMILES: O(c1ccc(CCOCC2CC2)cc1)C[C@@H](O)CNC(C)C
InChIKey: NWIUTZDMDHAVTP-KRWDZBQOSA-N
Synonyms: Levobetaxolol, (S)-Betaxolol, (-)-Betaxolol, 93221-48-8, (S)-(-)-Betaxolol, Betaxolol, (s)-, levobetaxololum, (2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol, 75O9XHA4TU, CHEBI:59254, DTXSID30239341, (2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol, (2S)-1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(propan-2-ylamino)propan-2-ol, RefChem:153195, DTXCID50161832, Levobetaxolol [INN], (S)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol, (2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol, (S)-Betaxolol hydrochloride;AL-1577A, UNII-75O9XHA4TU, GlyTouCan:G94319AH, SCHEMBL23532, LEVOBETAXOLOL [WHO-DD], GTPL8035, orb1706016, CHEMBL1201274, BDBM25752, G94319AH, EBC-26564, STK636241, AKOS005568173, DB09351, (S)-1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol, 2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-, (2S)-, NCGC00386278-01, AC-30590, HY-121166, NS00098733, AB01566926_01, Betaxolol Impurity 6; Levobetaxolol Hydrochloride, EN300-18563034, Q6535758, BRD-K43883465-003-01-5, [(2S)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl](propan-2-yl)amine
Theoretical properties:
molecular_formula: C18H29NO3
molecular_weight: 307.4 g/mol
exact_mass: 307.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 22
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S)-betaxolol is the (S)-enantiomer of betaxolol. It is an enantiomer of a (R)-betaxolol.
chebi: The (<i>S</i>)-enantiomer of betaxolol.
chembl: LEVOBETAXOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Levobetaxolol is a drug used to lower the pressure in the eye in treating conditions such as glaucoma.  It is marketed as a 0.25 or 0.5% ophthalmic solution of levobetaxolol hydrochloride under the trade name Betaxon.  Levobetaxolol is a beta-adrenergic receptor inhibitor (beta blocker).
Compound: 2-Methyl-2-nitrosopropane
SMILES: O=NC(C)(C)C
InChIKey: LUQZKEZPFQRRRK-UHFFFAOYSA-N
Synonyms: 2-Methyl-2-nitrosopropane, tert-Nitrosobutane, 917-95-3, Nitroso-tert-butane, Propane, 2-methyl-2-nitroso-, 2-MNP, JGX6N17V2U, NSC-150348, DTXSID80878749, RefChem:910040, DTXCID701016788, 2-methyl-2-nitroso-propane, UNII-JGX6N17V2U, 2-NITROSO-2-METHYLPROPANE, tert-C4H9NO, NSC 150348, Propane, 2-methyl-2-nitroso-, dimer, 2-NITROSOISOBUTANE, TRIMETHYLNITROSOMETHANE, SCHEMBL819257, SCHEMBL28148502, 2-Methyl-2-nitroso-propane dimer, NSC150348, AKOS004901809, DB-021322, Q4029769
Theoretical properties:
molecular_formula: C4H9NO
molecular_weight: 87.12 g/mol
exact_mass: 87.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 29.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Methyl-2-nitrosopropane (MNP or t-nitrosobutane) is the organic compound with the formula (CH3)3CNO.  It is a blue liquid that is used in chemical research as a spin trap, i.e. it binds to radicals.
Compound: 207740-37-2
SMILES: O(c1c(cc(OC)c(c1C)C)CC(N)C)C
InChIKey: RBZXVDSILZXPDM-UHFFFAOYSA-N
Synonyms: 207740-37-2, 2,5-Dimethoxy-alpha,3,4-trimethylbenzeneethanamine, RefChem:1060096, Ganesha, Ganesha (psychedelic), 2,5-dimethoxy-3,4-dimethylamphetamine, 1-(2,5-dimethoxy-3,4-dimethylphenyl)propan-2-amine, 255K39NLR7, UNII-255K39NLR7, SCHEMBL713035, CHEMBL339431, DTXSID10658374, Q5520864, 2,5-DIMETHOXY-.ALPHA.,3,4-TRIMETHYLBENZENEETHANAMINE
Theoretical properties:
molecular_formula: C13H21NO2
molecular_weight: 223.31 g/mol
exact_mass: 223.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Substituted-2,5-dimethoxyamphetamines (DOx) is a chemical class of substituted amphetamine derivatives featuring methoxy groups at the 2- and 5- positions of the phenyl ring, and a substituent such as alkyl or halogen at the 4- position of the phenyl ring. They are 4-substituted derivatives of 2,5-dimethoxyamphetamine (2,5-DMA, DOH) and are structurally related to the naturally occurring phenethylamine psychedelic mescaline.
The most well-known DOx drugs are DOM, DOI, DOB, DOET, and DOC. DOI is widely used in scientific research. DOM has been used as a recreational drug, while DOET was an experimental pharmaceutical drug.
Most compounds of this class are potent and long-lasting psychedelic drugs, and act as selective 5-HT2A, 5-HT2B, and 5-HT2C receptor agonists. A few bulkier derivatives such as DOAM have similarly high affinity for 5-HT2 receptors but have reduced efficacy and potency as psychedelics.
DOI has been found to have extraordinarily potent anti-inflammatory effects. These properties are not shared by all other related drugs and appear to be mediated by functionally selective serotonin 5-HT2A receptor activation. The anti-inflammatory effects of DOI and related drugs may have medical applications.
SMILES: O1C([O-])[C@H](Oc2ccccc2)[C@@H](O)[C@H]([C@H]1CO)O
InChIKey: HRDZSWARBBWSQA-SCWFEDMQSA-N
Theoretical properties:
molecular_formula: C12H15O6-
molecular_weight: 255.24 g/mol
exact_mass: 255.08686319 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1/C(/C(O)=C(/C=C/2\C(O)=C(C(=O)[C@@](C2=O)(O)C3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C(=O)/C=C/c4ccc(O)cc4)C([C@@]1(O)C5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)=O)=C(\O)/C=Cc6ccc(O)cc6
InChIKey: UZPQVEVQJJKELH-GLJHQYHQSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C/1C(=C(O)[C@@](O)([C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C(\C1=C/C=3C(=O)C(=C(O)[C@](C3O)(O)[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C(=O)/C=C/c5ccc(O)cc5)=O)C(=O)/C=C/c6ccc(O)cc6
InChIKey: WLYGSPLCNKYESI-RSUQVHIMSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: NEURINE
SMILES: [OH-].[N+](C=C)(C)(C)C
InChIKey: NIPLIJLVGZCKMP-UHFFFAOYSA-M
Synonyms: NEURINE, Vitaloid, Neurin, trimethylvinylammonium hydroxide, Neirin, Neirine, N,N,N-Trimethylethenaminium hydroxide, Vinyltrimethylammonium hydroxide, Trimethyl vinyl ammonium hydroxide, Trimethyl(vinyl)ammonium hydroxide, Ethenaminium, N,N,N-trimethyl-, hydroxide, UNII-G6RL36OO0J, EINECS 207-344-2, G6RL36OO0J, NSC 56349, NEURINE [MI], Ammonium, trimethylvinyl-, hydroxide, NSC-56349, ethenyltrimethylazanium oxidanide, DTXSID70196803, RefChem:165553, DTXCID70119294, Ethenaminium, N,N,N-trimethyl-, hydroxide (9CI), 463-88-7, ethenyl(trimethyl)azanium;hydroxide, SCHEMBL239297, SCHEMBL336874, CHEBI:165174, NIPLIJLVGZCKMP-UHFFFAOYSA-M, NSC56349, AKOS006229479, WLN: 1U1K1&1&1 &Q, Ethenaminium,N,N-trimethyl-, hydroxide, NS00043606, Q408180
Theoretical properties:
molecular_formula: C5H13NO
molecular_weight: 103.16 g/mol
exact_mass: 103.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
pubchem: Neurine is a citraconoyl group.
wikipedia: Neurine is an alkaloid found in egg yolk, brain, bile and in cadavers.  It is formed during putrefaction of biological tissues by the dehydration of choline.  It is a poisonous, syrupy liquid with a fishy odor.
Neurine is a quaternary ammonium salt with three methyl groups and one vinyl group attached to the nitrogen atom.  Synthetically, neurine can be prepared by the reaction of acetylene with trimethylamine.  Neurine is unstable and decomposes readily to form trimethylamine.
Compound: heptaminol
SMILES: OC(CCCC(N)C)(C)C
InChIKey: LREQLEBVOXIEOM-UHFFFAOYSA-N
Synonyms: heptaminol, 6-amino-2-methylheptan-2-ol, 372-66-7, 6-Amino-2-methyl-2-heptanol, Corasore, Heptaminolum, Ginkor, 2-HEPTANOL, 6-AMINO-2-METHYL-, 3DQS188SY5, DTXSID4048484, eptaminolo, Gincor-fort, acAfylline heptaminol, RefChem:145646, DTXCID0028458, C01DX08, 206-758-0, 2-Methyl-2-hydroxy-6-aminoheptane, RP-2831 hydrochloride, 6-hydroxy-6-methyl-2-heptamine, Heptaminol (INN), Heptaminol (>85%), HEPTAMINOL [INN], Heptaminol [INN:BAN], Ginkor Fort, Heptaminolum [INN-Latin], 2-methyl-6-amino-2-heptanol, EINECS 206-758-0, 6-amino-2-methyl-heptan-2-ol, BRN 1209267, UNII-3DQS188SY5, 2-Amino-6-hydroxy-6-methylheptane, Spectrum_000001, HEPTAMINOL [MI], Prestwick0_000015, Prestwick1_000015, Prestwick2_000015, Prestwick3_000015, Spectrum2_001536, Spectrum3_001907, Spectrum4_000167, Spectrum5_001020, HEPTAMINOL [WHO-DD], 6-amino2-methyl-2-heptanol, BSPBio_000049, BSPBio_003474, KBioGR_000653, KBioSS_000341, 4-04-00-01809 (Beilstein Handbook Reference), DivK1c_000924, SCHEMBL152610, SPBio_001352, SPBio_001970, BPBio1_000055, SCHEMBL1564370, CHEMBL2111076, CHEBI:94362, KBio1_000924, KBio2_000341, KBio2_002909, KBio2_005477, KBio3_002978, NINDS_000924, MSK11095, BDBM50101812, MFCD00127893, SBB004116, STK664816, 6-METHYL-2-AMINO-6-HEPTANOL, AKOS005536007, DB13574, HY-W685943, IDI1_000924, NCGC00178043-01, NCGC00178043-02, 6-HYDROXY-6-METHYL-2-HEPTYLAMINE, ST097441, 6-Amino-2-methyl-2-heptanol, AldrichCPR, 6-amino-2-methylheptan-2-ol,hydrochloride, 6-HYDROXY-6-METHYL-2-AMINOHEPTANE, SBI-0051789.P002, (5-HYDROXY-1,5-DIMETHYLHEXYL)AMINE, AB00053652, CS-0769718, NS00005329, D07158, G73857, AB00053652_04, Q417921, BRD-A32988684-003-01-2, BRD-A32988684-003-08-7
Theoretical properties:
molecular_formula: C8H19NO
molecular_weight: 145.24 g/mol
exact_mass: 145.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-amino-2-methyl-2-heptanol is a tertiary alcohol.
chembl: HEPTAMINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Heptaminol is an amino alcohol which is classified as a cardiac stimulant (positive inotropic action).  It also increases coronary blood flow along with mild peripheral vasoconstriction. It is sometimes used in the treatment of low blood pressure, particularly orthostatic hypotension as it is a potent positive inotrope (improving cardiac contraction).
Compound: NORMETANEPHRINE
SMILES: O(c1c(O)ccc(c1)C(O)CN)C
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
Synonyms: NORMETANEPHRINE, 97-31-4, Normetadrenaline, 3-Methoxynoradrenaline, 3 Methoxynoradrenaline, DTXSID70861701, 0J45DE6B88, Benzenemethanol, alpha-(aminomethyl)-4-hydroxy-3-methoxy-, (+-)-Normetanephrine, RefChem:390761, DTXCID20810587, 4-(2-Amino-1-hydroxyethyl)-2-methoxyphenol, (+/-)-Normetanephrine, dl-Normetanephrine, 3-O-methylnoradrenaline, 3-O-methylnorepinephrine, UNII-0J45DE6B88, dl-N-Normetanephrine, O-Methylnoradrenaline, 3-methoxy-Noradrenaline, N111, m-O-Methylnorepinephrine, 3-O-methyl-Noradrenaline, Isoproterenol Impurity 18, Normetanephrine (Standard), CHEMBL774, 2-amino-1-(4-hydroxy-3-methoxyphenyl)ethanol, 3-O-METHYLARTERENOL, Noradrenaline RC 1 (Base), NORMETANEPHRINE [MI], Lopac0_000858, 3-METHOXYNOREPINEPHRINE, SCHEMBL137755, GTPL6643, orb1983452, SCHEMBL29516838, CHEBI:89951, DL-M-O-METHYLNOREPINEPHRINE, DL-3-O-METHYLNOREPINEPHRINE, NORMETANEPHRINE, (+/-)-, 3-methoxy-4-hydroxy-phenylethanolamine, AKOS000123554, AT47684, CCG-204941, EBC-612674, HY-113517R, SDCCGSBI-0050834.P002, NCGC00015746-02, NCGC00015746-03, NCGC00015746-05, NCGC00162280-01, MS-22981, 4-HYDROXY-3-METHOXYPHENETHANOLAMINE, HY-113517, .ALPHA.-(AMINOMETHYL)VANILLYL ALCOHOL, 3-METHOXY-4-HYDROXYPHENYLETHANOLAMINE, CS-0062498, NS00074254, ST45026213, ( inverted exclamation markA)-Normetanephrine, 4-(2-Amino-1-Hydroxyethyl)-2-Methoxy-Phenol, EN300-1699600, Q517109, VANILLYL ALCOHOL, .ALPHA.-(AMINOMETHYL)-, 3-METHOXY-4,.BETA.-DIHYDROXYPHENYLETHYLAMINE, 4-[(1rs)-2-amino-1-hydroxyethyl]-2-methoxyphenol, alpha-(aminomethyl)-4-hydroxy-3-methoxy-Benzenemethanol, benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-, E0A31F1E-8030-4E7F-B27B-71710BF11CE5, (+/-)-alpha-(aminomethyl)-4-hydroxy-3-methoxy-Benzenemethanol, 4-HYDROXY-3-METHOXY-.ALPHA.-(AMINOMETHYL)BENZYL ALCOHOL, Benzenemethanol, .alpha.-(aminomethyl)-4-hydroxy-3-methoxy-, .ALPHA.-(AMINOMETHYL)-4-HYDROXY-3-METHOXYBENZENEMETHANOL
Theoretical properties:
molecular_formula: C9H13NO3
molecular_weight: 183.20 g/mol
exact_mass: 183.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 75.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 204 °C
Descriptions:
pubchem: Normetanephrine is a catecholamine.
chembl: NORMETANEPHRINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Normetanephrine, also called normetadrenaline, is a metabolite of norepinephrine created by action of catechol-O-methyl transferase on norepinephrine. It is excreted in the urine and found in certain tissues. It is a marker for catecholamine-secreting tumors such as pheochromocytoma.
SMILES: O=C1N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(N[C@H](C(N[C@@H](C(N([C@H](C(N([C@H](C(N([C@H]1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)CC(C)C)C)C)C(C)C)C(=O)[C@@H](C/C=C/C)C)C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: VALSPODAR is a protein listed in the ChEMBL database and has reached clinical trial phase 3.0.