JAZL/ChemGist-CHON huggingface dataset:
Compound: CYCLOPROPANE
SMILES: C1CC1
InChIKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N
Synonyms: CYCLOPROPANE, Trimethylene, 75-19-4, ciclopropano, cyclopropanum, Zyklopropan, Trimethylene (cyclic), RC 270, DTXSID4058786, 99TB643425, CHEBI:30365, RefChem:5724, DTXCID1047734, 200-847-8, Cyclopropan, MFCD00001268, Cyclopropane [INN], Cyclopropanum [INN-Latin], Ciclopropano [INN-Spanish], HSDB 812, Cyclopropane [USP:INN], EINECS 200-847-8, UN1027, Cyclopropnane, UNII-99TB643425, Cyclopropane [Anaesthetics, volatile], Cyclopropane, >=99%, Cyclopropane (USP/INN), CYCLOPROPANE [MI], SCHEMBL173, CYCLOPROPANE [HSDB], SCHEMBL1203, SCHEMBL4817, SCHEMBL6917, SCHEMBL6918, CYCLOPROPANE [MART.], CYCLOPROPANE [WHO-DD], SCHEMBL2233531, SCHEMBL6640730, SCHEMBL6640735, CHEMBL1796999, CYCLOPROPANE [USP IMPURITY], AKOS015915611, DB13984, UN 1027, Cyclopropane [UN1027]  [Flammable gas], InChI=1/C3H6/c1-2-3-1/h1-3H, NS00037687, D03627, Q80250
Theoretical properties:
molecular_formula: C3H6
molecular_weight: 42.08 g/mol
exact_mass: 42.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 3
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS GAS
color: COLORLESS GAS
odor: RESEMBLES THAT OF PETROLEUM ETHER
boiling_point: -27.2 °F at 760 mmHg (USCG, 1999)
melting_point: -197.3 °F (USCG, 1999)
density: 0.676 at -27.4 °F (USCG, 1999) - Less dense than water; will float
solubility: OSTWALD SOLUBILITY COEFFICIENT (37 °C) IN H2O: 0.20; IN BLOOD: 0.42 AND IN OIL: 11.9
vapor_pressure: 5.41X10+3 mm Hg at 25 °C/ calculated from experimentally derived coefficients/
Descriptions:
pubchem: Cyclopropane is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.
chebi: A cycloalkane composed of three carbon atoms to form a ring.
chembl: CYCLOPROPANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cyclopropane is the cycloalkane with the molecular formula (CH2)3, consisting of three methylene groups (CH2) linked to each other to form a triangular ring. The small size of the ring creates substantial ring strain in the structure. Cyclopropane itself is mainly of theoretical interest, but many cyclopropane derivatives are of commercial or biological significance. 
Cyclopropane was used as a clinical inhalational anesthetic from the 1930s through the 1980s. The substance's high flammability poses a risk of fire and explosions in operating rooms because of its tendency to accumulate in confined spaces, as its density is higher than that of air.
Compound: butyrate
SMILES: O=C([O-])CCC
InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-M
Synonyms: butyrate, butanoate, Butyrates, n-butanoate, Butanoic acid, ion(1-), butanate, 461-55-2, 1-butanoate, propanecarboxylate, 1-butyrate, 1-propanecarboxylate, DTXSID8040432, CHEBI:17968, n Butyrate, RefChem:917761, DTXCID6020432, N-Butyrate, CHEMBL62381, NCGC00167555-01, ethyl,acetate, Sodium; butyrate, FERIUCNNQQJTOY-UHFFFAOYSA-M, CH3-[CH2]2-COO(-), BDBM50079401, c0035, PD121533, AB01566831_01, Q55582441
Theoretical properties:
molecular_formula: C4H7O2-
molecular_weight: 87.10 g/mol
exact_mass: 87.044604462 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 40.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Butyrate is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as a metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and a human metabolite. It is a conjugate base of a butyric acid.
chebi: A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group.
wikipedia: Butyric acid (; from Ancient Greek: βούτῡρον, meaning "butter"), also known under the systematic name butanoic acid, is a straight-chain alkyl fatty acid with the chemical formula CH3CH2CH2COOH. It is an oily, colorless liquid with an unpleasant odor. Isobutyric acid (2-methylpropanoic acid) is an isomer. Salts and esters of butyric acid are known as butyrates or butanoates. The acid does not occur widely in nature, but its esters are widespread. It is a common industrial chemical and an important component in the mammalian gut.
Compound: Myristicin
SMILES: O1c2c(OC)cc(CC=C)cc2OC1
InChIKey: BNWJOHGLIBDBOB-UHFFFAOYSA-N
Synonyms: Myristicin, 607-91-0, 6-Allyl-4-methoxy-1,3-benzodioxole, 1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-, 5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene, Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-, 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole, 04PD6CT78W, DTXSID1025693, DTXCID605693, RefChem:819742, 210-146-9, Myristicine, 4-Methoxy-6-(2-propenyl)-1,3-benzodioxole, MFCD00133549, 6-allyl-4-methoxybenzo[d][1,3]dioxole, 4-Methoxy-6-[2-propenyl]-1,3-benzodioxole, CHEBI:68234, 5-Allyl-2,3-(methylendioxy)anisole, Myristicin (6CI), CCRIS 6782, HSDB 3516, 4-methoxy-6-prop-2-enyl-2H-benzo[d]1,3-dioxolene, EINECS 210-146-9, BRN 0166218, UNII-04PD6CT78W, Myristicin_major, Myristicin (Standard), MYRISTICIN [MI], MYRISTICIN [HSDB], SCHEMBL68041, 5-19-02-00631 (Beilstein Handbook Reference), MLS001065535, Myristicin, analytical standard, CHEMBL481044, orb1298359, orb3140546, SCHEMBL30363316, HY-N2510R, HMS2270K14, HY-N2510, MSK40367, Tox21_200172, BDBM50242966, s3291, SBB014760, STK693140, 6-allyl-4-methoxy-benzo-1,3-dioxole, AKOS005604763, CCG-208543, EBC-615800, FM26113, NCGC00091427-01, NCGC00091427-02, NCGC00257726-01, AC-34678, CAS-607-91-0, DA-75834, MS-23038, SMR000112534, ST097616, 1-Allyl-3-methoxy-4,5-methylenedioxybenzene, 5-allyl-1-methoxy-2,3-methylenodioxybenzene, CS-0022781, NS00017756, C10480, 5-Allyl-1-methoxy-2,3-(methylenedioxy)-Benzene, 4-methoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole, 4-methoxy-6-(prop-2-en-1-yl)-1,3-dioxaindane, Q414057, SR-01000838340, 4-Methoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI, 5-ALLYL-1-METHOXY-2,3-METHYLENEDIOXYBENZENE, 6-ALLYL-1,3-BENZODIOXOL-4-YL METHYL ETHER, SR-01000838340-3, 1-Methoxy-2,3-methylenedioxy-5-(2-propenyl)benzene, 1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (9CI)
Theoretical properties:
molecular_formula: C11H12O3
molecular_weight: 192.21 g/mol
exact_mass: 192.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 27.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 276.5 °C
melting_point: <-20 °C
density: 1.1416 at 20 °C g/cu cm
solubility: Insoluble in water, slightly soluble in ethanol, soluble in ether and benzene.
vapor_pressure: 0.00646 [mmHg]
Descriptions:
pubchem: Myristicin is an organic molecular entity. It has a role as a metabolite.
chembl: ELEMICIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Myristicin is a naturally occurring compound (an allylbenzene) found in common herbs and spices such as nutmeg. It is an insecticide, and has been shown to enhance the effectiveness of other insecticides.
When ingested in high doses, myristicin may produce hallucinogenic effects, and can be converted to MMDMA in controlled chemical synthesis. It interacts with many enzymes and signaling pathways in the body, and may have dose-dependent cytotoxicity in living cells. Myristicin is listed in the Hazardous Substances Data Bank.
Compound: Pentyl nitrate
SMILES: O=[N+](OCCCCC)[O-]
InChIKey: HSNWZBCBUUSSQD-UHFFFAOYSA-N
Synonyms: Pentyl nitrate, Amyl nitrate, 1002-16-0, n-Amyl nitrate, Nitrate D'amyle, NITRIC ACID, PENTYL ESTER, n-pentyl nitrate, Amylester kyseliny dusicne, Z77A64H8TF, DTXSID2058708, RefChem:557945, DIESEL IGNITION IMPROVER, DTXCID2032398, 213-684-2, MFCD00059177, Nitrate d'amyle [French], Amylester kyseliny dusicne [Czech], EINECS 213-684-2, UN1112, BRN 1702825, UNII-Z77A64H8TF, AI3-15292, Pentyl nitrate #, SCHEMBL44076, 3-01-00-01605 (Beilstein Handbook Reference), SCHEMBL3990507, SCHEMBL14692111, HSDB 8467, AKOS009031516, UN 1112, A0453, NS00022953, Amyl nitrate [UN1112]  [Flammable liquid], D88263, Q415199, InChI=1/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H
Theoretical properties:
molecular_formula: C5H11NO3
molecular_weight: 133.15 g/mol
exact_mass: 133.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Slightly yellow liquid
color: Slightly yellow liquid
odor: Sickening sweet odor
boiling_point: 292 to 314 °F at 760 mmHg (USCG, 1999)
melting_point: -190 °F (USCG, 1999)
density: 1 at 68 °F (USCG, 1999)
solubility: In water, 360 mg/L at 25 °C
flash_point: 120 °F (USCG, 1999)
vapor_pressure: 5.07 [mmHg]
Descriptions:
wikipedia: Amyl nitrate is the chemical compound with the formula CH3(CH2)4ONO2.  This molecule consists of the 5-carbon amyl group attached to a nitrate functional group.  It is the ester of amyl alcohol and nitric acid.
Compound: AMMONIUM BICARBONATE
SMILES: O=C(O)[O-].[NH4+]
InChIKey: ATRRKUHOCOJYRX-UHFFFAOYSA-N
Synonyms: AMMONIUM BICARBONATE, 1066-33-7, Ammonium hydrogencarbonate, Ammonium hydrogen carbonate, Monoammonium carbonate, Carbonic acid, monoammonium salt, Acid ammonium carbonate, Ammonium acid carbonate, Ammonium hydrogencarbonat, Ammonium bicarbonate (1:1), Carbonic acid, ammonium salt (1:1), 45JP4345C9, DTXSID5035618, RefChem:5547, DTXCID3015618, 213-911-5, azanium;hydrogen carbonate, MFCD00012138, CH5NO3, ammoniumbicarbonate, CCRIS 7327, HSDB 491, EINECS 213-911-5, UNII-45JP4345C9, EC 213-911-5, INS NO.503(II), orb2939886, INS-503(II), AMMONIUM BICARBONATE [MI], CHEBI:184335, AMMONIUM BICARBONATE [FCC], AMMONIUM BICARBONATE [HSDB], AMMONIUM BICARBONATE [MART.], E 503(II), E-503(II), AMMONIUM BICARBONATE [WHO-DD], AKOS016008582, FA47149, NS00075641, AMMONIUM HYDROGEN CARBONATE [EP MONOGRAPH]
Theoretical properties:
molecular_formula: CH5NO3
molecular_weight: 79.056 g/mol
exact_mass: 79.026943022 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 61.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
physical_state: Colorless or white crystals
color: Colorless or white crystals
odor: Faint odor of ammonia
melting_point: 95 °F (USCG, 1999)
density: 1.57 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: Freely soluble in water. Insoluble in ethanol
vapor_pressure: 58.9 [mmHg]
Descriptions:
pubchem: Ammonium bicarbonate is an organooxygen compound.
wikipedia: Ammonium bicarbonate is an inorganic compound with formula (NH4)HCO3. It is the bicarbonate salt of the ammonium ion. It is a colourless solid that degrades readily to carbon dioxide, water and ammonia.
Compound: BAPTA
SMILES: O=C(O)CN(c1c(OCCOc2c(N(CC(=O)O)CC(=O)O)cccc2)cccc1)CC(=O)O
InChIKey: FTEDXVNDVHYDQW-UHFFFAOYSA-N
Synonyms: BAPTA, 85233-19-8, 1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid, Bapeta, 1,2-Bis(o-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid, K22DDW77C0, DTXSID30234432, CHEBI:60888, Glycine, N,N'-(1,2-ethanediylbis(oxy-2,1-phenylene)bis(N-(carboxymethyl)-, Glycine, N,N'-(1,2-ethanediylbis(oxy-2,1-phenylene))bis(N-(carboxymethyl)-,tetrapotassium salt, 2,2',2'',2'''-[ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid, 2,2',2'',2'''-(ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo))tetraacetic acid, RefChem:71704, DTXCID30156923, Glycine, N,N'-(1,2-ethanediylbis(oxy-2,1-phenylene))bis(N-(carboxymethyl))-,tetrapotassium salt, 629-173-6, MFCD00036255, 2,2',2'',2'''-(((Ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis(azanetriyl))tetraacetic acid, Glycine,N,N'-[1,2-ethanediylbis(oxy-2,1-phenylene)]bis[N-(carboxymethyl)-, Ca(II)-bapta, 1,2-Bis-(2-amino-phenoxy)ethane N,N,N',N'-tetraacetic, C22H24N2O10, UNII-K22DDW77C0, BAPTA free acid, 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid, BAPTA, Free Acid, BAPTA [MI], A1H6N, SCHEMBL232103, orb1300075, CHEMBL1590868, SCHEMBL31185081, GLXC-10879, AKOS005146505, AB89757, CS-6069, FB16297, 2-{[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl](carboxymethyl)amino}acetic acid, NCGC00166094-01, AS-73034, SY017396, HY-100168, B3895, ST50826380, F799092, Q4834614, 1,2-Bis(2-Aminophenoxy)ethane-N,N,N?,N?-tetraacetic acid, 1,2-Bis-(2-aminophenoxy)ethaneN,N,N',N'-tetraacetic acid, 2,2'-(Ethylenedioxy)dianiline-N,N,N',N'-tetraacetic acid, 1,2-Bis(2-Aminophenoxy)ethane-N,N,N',N'-tetraacetic acid, 98%, 1,2-Bis(2-aminophenoxy)ethane-N,N,Na(2),Na(2)-tetraacetic acid, 1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid, >=96.0% (HPLC), 2,2',2'',2'''-[1,2-Ethanediylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid, 2-{[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl](carboxymethyl)amin o}acetic acid
Theoretical properties:
molecular_formula: C22H24N2O10
molecular_weight: 476.4 g/mol
exact_mass: 476.14309497 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 15
heavy_atom_count: 34
topological_polar_surface_area: 174 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: BAPTA is a polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene. It has a role as a chelator. It is a tetracarboxylic acid and a polyamino carboxylic acid.
chebi: A polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: BAPTA (1,2-bis(o-aminophenoxy)ethane-N,N,N′,N′-tetraacetic acid) is an aminopolycarboxylic acid with a high affinity for calcium.  It is a white solid. It is used in research to chelate Ca2+, as it behaves similarly to EGTA and EDTA.
Compound: 99393-63-2
SMILES: O=[N+]([O-])C12C3([N+](=O)[O-])C4([N+](=O)[O-])C5([N+](=O)[O-])C3([N+](=O)[O-])C1([N+](=O)[O-])C5(C24[N+](=O)[O-])[N+](=O)[O-]
InChIKey: URIPDZQYLPQBMG-UHFFFAOYSA-N
Synonyms: 99393-63-2, RefChem:1051893, 1,2,3,4,5,6,7,8-Octanitropentacyclo(4.2.0.02,5.03,8.04,7)octane, OCTANITROCUBANE, octan-itrocubane, SCHEMBL272906, DTXSID60471974, Q413940
Theoretical properties:
molecular_formula: C8N8O16
molecular_weight: 464.13 g/mol
exact_mass: 463.94322594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 0
heavy_atom_count: 32
topological_polar_surface_area: 367 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Octanitrocubane (molecular formula: C8(NO2)8) is a proposed high explosive that, like TNT, is shock-insensitive (not readily detonated by shock).  The octanitrocubane molecule has the same chemical structure as cubane (C8H8) except that each of the eight hydrogen atoms is replaced by a nitro group (NO2). As of 1998, octanitrocubane had not been produced in quantities large enough to test its performance as an explosive.
It is, however, not as powerful an explosive as once thought, as the high-density theoretical crystal structure has not been achieved. For this reason, heptanitrocubane, the slightly less nitrated form, is believed to have marginally better performance, despite having a worse oxygen balance.
Octanitrocubane is thought to have 20–25% greater performance than HMX (octogen).  This increase in power is due to its highly expansive breakdown into CO2 and N2, as well as to the presence of strained chemical bonds in the molecule which have stored potential energy. In addition, it produces no water vapor upon combustion, making it less visible, and both the chemical itself and its decomposition products (nitrogen and carbon dioxide) are considered to be non-toxic.
Octanitrocubane was first synthesized by Philip Eaton (who was also the first to synthesize cubane in 1964) and Mao-Xi Zhang at the University of Chicago in 1999, with the structure proven by crystallographer Richard Gilardi of the United States Naval Research Laboratory.
Compound: Cubane
SMILES: C12C3C4C5C3C1C5C24
InChIKey: TXWRERCHRDBNLG-UHFFFAOYSA-N
Synonyms: Cubane, 277-10-1, Cuban, QUADRIPRISMANE, UNII-Z5HM0Q7DK1, Z5HM0Q7DK1, (4)PRISMANE, CUBANE [MI], Pentacyclo[4.2.0.02,5.03,8.04,7]octane, CHEBI:33014, DTXSID50182062, pentacyclo[4.2.0.0(2,5).0(3,8).0(4,7)]octane, PENTACYCLO(4.2.0.02,5.03,8.04,7)OCTANE, pentacyclo[4.2.0.0~2,5~.0~3,8~.0~4,7~]octane, pentacyclo(4.2.0.0(2,5).0(3,8).0(4,7))octane, pentacyclo(4.2.0.0~2,5~.0~3,8~.0~4,7~)octane, RefChem:128694, DTXCID60104553, InChI=1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8, SCHEMBL141315, SCHEMBL4267337, SCHEMBL15062585, SCHEMBL30456113, AKOS024436889, Q413624, pentacyclo-[4.2.0.0(2,5).0(3,8)-.0,(4,7)]octane, (cubane)
Theoretical properties:
molecular_formula: C8H8
molecular_weight: 104.15 g/mol
exact_mass: 104.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cubane is a polyhedrane.
wikipedia: Cubane is a synthetic hydrocarbon compound with the formula C8H8. It consists of eight carbon atoms arranged at the corners of a cube, with one hydrogen atom attached to each carbon atom. A solid crystalline substance, cubane is one of the Platonic hydrocarbons and a member of the prismanes. It was first synthesized in 1964 by Philip Eaton and Thomas Cole. Before this work, Eaton believed that cubane would be impossible to synthesize due to the "required 90 degree bond angles". The cubic shape requires the carbon atoms to adopt an unusually sharp 90° bonding angle, which would be highly strained as compared to the 109.45° angle of a tetrahedral carbon. Once formed, cubane is quite kinetically stable, due to a lack of readily available decomposition paths. It is the simplest hydrocarbon with octahedral symmetry.
Having high potential energy and kinetic stability makes cubane and its derivative compounds useful for controlled energy storage. For example, octanitrocubane and heptanitrocubane have been studied as high-performance explosives. These compounds also typically have a very high density for hydrocarbon molecules. The resulting high energy density means a large amount of energy can be stored in a comparably smaller amount of space, an important consideration for applications in fuel storage and energy transport. Furthermore, their geometry and stability make them suitable isosteres for benzene rings.
Compound: 4-ETHYL-2,5-DIMETHOXY-.BETA.-PHENETHYLAMINE
SMILES: O(c1c(cc(OC)c(c1)CC)CCN)C
InChIKey: VDRGNAMREYBIHA-UHFFFAOYSA-N
Synonyms: 4-ETHYL-2,5-DIMETHOXY-.BETA.-PHENETHYLAMINE, RefChem:522743, 4-ethyl-2,5-dimethoxy-beta-phenethylamine, 2,5-Dimethoxy-4-ethylphenethylamine, 71539-34-9, 2C-E, Eternity [Street Name], Aqua Rust [Street Name], Hummingbird [Street Name], UNII-I190284UXX, 2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine, I190284UXX, CHEMBL124063, DEA No. 7509, Benzeneethanamine, 4-ethyl-2,5-dimethoxy-, 2-(4-ethyl-2,5-dimethoxyphenyl)ethan-1-amine, SCHEMBL1047455, SCHEMBL29373743, DTXSID40221772, VDRGNAMREYBIHA-UHFFFAOYSA-N, BDBM50240788, AKOS025149885, PD046585, 2-(2,5-dimethoxy-4-ethylphenyl)ethylamine, NS00017898, 2-(4-Ethyl-2,5-dimethoxy-phenyl)-ethylamine, Q209242, 2-(2,5-DIMETHOXY-4-ETHYLPHENYL)ETHANAMINE
Theoretical properties:
molecular_formula: C12H19NO2
molecular_weight: 209.28 g/mol
exact_mass: 209.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 15
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: 2C-B, also known as 4-bromo-2,5-dimethoxyphenethylamine or by names such as Nexus or Erox, is a psychedelic drug of the phenethylamine and 2C families. The drug is used as a recreational drug and is usually taken orally. 2C-B produces hallucinogenic, mild stimulant, and mild entactogenic-like effects. Its hallucinogenic effects at typical doses are milder than those of other psychedelics like LSD or psilocybin.
The drug acts as a potent partial agonist of the serotonin 5-HT2 receptors, including of the serotonin 5-HT2A receptor. It produces psychedelic-like effects in animals. Numerous analogues and derivatives of 2C-B are known, such as DOB, 2C-B-FLY, and 25B-NBOMe among others.
2C-B was developed by Alexander Shulgin in 1974 and was described by him in the scientific literature in 1975. The drug also emerged as a novel recreational designer drug and MDMA (ecstasy) substitute in the mid-1980s. Subsequently, it became a controlled substance in the United States in the mid-1990s. 2C-B was one of the first 2C psychedelics to be described. It is the most popular and well-known of the 2C psychedelics and is one of the most widely used designer drugs.
Compound: Water-d1
SMILES: O[2H]
InChIKey: XLYOFNOQVPJJNP-DYCDLGHISA-N
Synonyms: Water-d1, Water-d, 14940-63-7, DTXSID50164262, RefChem:1101044, DTXCID6086753, semiheavy water, deuterium hydrogen oxide, deuteroalcohol, halbschweres Wasser, ((2)H1)water, [ODH], (O-~2~H_1_)Water, SCHEMBL175876, H(2)HO, SCHEMBL1357305, CHEBI:33806, TUJKJAMUKRIRHC-MICDWDOJSA-N, Q165082
Theoretical properties:
molecular_formula: H2O
molecular_weight: 19.021 g/mol
exact_mass: 19.016841429 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 1
topological_polar_surface_area: 1 Å²
isotope_atom_count: 1
covalently_bonded_unit_count: 1
Physical properties:
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pubchem: Deuterium hydrogen oxide is a water and a deuterated compound.
wikipedia: Semiheavy water (HDO or HOD) is a naturally occurring chemical variant of water. Other variants include heavy water (D2O), and H2O. It shares most of its properties with common water (1H2O), with its distinguishing feature being a single hydrogen atom per water molecule being of the heavier isotope deuterium (2H or D), as opposed to the far more common protium (1H). This difference of one more neutron in one of the hydrogen atoms does not notably change its chemical properties, as these are mostly dictated by the number of valence electrons an atom has. The only notable difference to common water is a larger mass, as a result of the extra neutron per atom. 
In an amount of water, about 1 molecule in 3,200 is HDO (one hydrogen in 6,400 is 2H). By comparison, heavy water (D2O) occurs at a proportion of about 1 molecule in 41 million (i.e., 1 in 6,4002). This makes semiheavy water far more common than heavy water.
Semiheavy water (HDO) cannot be isolated in its pure liquid form since, owing to hydrogen exchange in water, it is in equilibrium with H2O and D2O.  If however it were possible to weigh the same volume of HDO and H2O, the HDO would be heavier, lending it its name.
SMILES: O[C@@H]1C/C(/C(=C)CC1)=C\C=C/2\[C@H]3[C@@]([C@@H]([C@@H](CCCC(C)C)C)CC3)(CCC2)C
InChIKey: QYSXJUFSXHHAJI-FVUVGDFOSA-N
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chebi: A member of the class of D<small><sub>3</sub></small> vitamins that is calciol in which the double bond at position 5 adopts a <i>trans</i>-configuration. During exposure to sunlight, previtamin D<small><sub>3</sub></small> and vitamin D<small><sub>3</sub></small> in the skin become photoisomerized to 5,6-<i>trans</i>-vitamin D<small><sub>3</sub></small>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O[C@@H]1C/C(/C(=C)CC1)=C\C=C/2\[C@H]3[C@@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC3)(CCC2)C
InChIKey: MECHNRXZTMCUDQ-VLOQVYPSSA-N
Theoretical properties:
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