JAZL/ChemGist-CHON huggingface dataset:
Compound: SESAMEX
SMILES: O1c2c(ccc(c2)OC(OCCOCCOCC)C)OC1
InChIKey: WABPPBHOPMUJHV-UHFFFAOYSA-N
Synonyms: SESAMEX, Sesoxane, 51-14-9, RKX68JE7G6, ENT 20,871, DTXSID5042376, ENT-20871, NSC-123456, RefChem:182567, DTXCID3022376, ENT 20871, NSC 123456, 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1,3-benzodioxole, 1,3-Benzodioxole, 5-(1-(2-(2-ethoxyethoxy)ethoxy)ethoxy)-, 2(3,4-Methylenedioxyphenoxy) 3,6,9-trioxaundecane, 2-(3,4-Methylenedioxyphenoxy)-3,6,9-trioxoundecane, 3,6,9-Trioxaundecane, 2-(3,4-(methylenedioxy)phenoxy)-, 2-(2-Aethoxy-aethoxy)-aethy-3,6,9-trioxa-undecan, 5-(1-(2-(2-Ethoxyethoxy)ethoxy)ethoxy)-1,3-benzodioxole, AI 3-20871, Acetaldehyde, 2-(2-ethoxyethoxy)ethyl 3,4-(methylenedioxy)phenyl acetal, 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzo[1,3]dioxole, 1,3-Benzodioxole, 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-, 1-(2-Ethoxyethoxy)-2-(1-(3,4-(methylenedioxy)phenoxy)ethoxy)ethane, UNII-RKX68JE7G6, BRN 0278013, AI3-20871, 2-(2-Aethoxy-aethoxy)-aethy-3,6,9-trioxa-undecan [German], SESAMEX [MI], 2(3,6,9-trioxaundecane, 2-(2-Ethoxyethoxy)ethyl-3,4-(methylenedioxy)phenyl acetal of acetaldehyde, SCHEMBL73240, 4-19-00-00724 (Beilstein Handbook Reference), orb1701587, CHEBI:82266, 5-{1-[2-(2-ethoxyethoxy)ethoxy]ethoxy}-2H-1,3-benzodioxole, NSC123456, AKOS040747476, HY-121948, Acetaldehyde,4-(methylenedioxy)phenyl acetal, NS00126210, C19146, 1, 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-, Q2800151, 5-(3,6,9-TRIOXA-2-UNDECYLOXY)-1,3-BENZODIOXOLE, 3,6,9-TRIOXAUNDECANE, 2-(3,4-METHYLENEDIOXYPHENOXY)-, 5-(1-[2-(2-Ethoxyethoxy)ethoxy]ethoxy)-1,3-benzodioxole #, 2-(2-Ethoxyethoxy)ethyl 3,4-(methylenedioxy)phenyl acetal acetaldehyde, 2-(2-Ethoxyethoxy)ethyl 3,4-(methylenedioxy)phenyl acetal of acetaldehyde
Theoretical properties:
molecular_formula: C15H22O6
molecular_weight: 298.33 g/mol
exact_mass: 298.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 21
topological_polar_surface_area: 55.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sesamex is a member of benzodioxoles.
wikipedia: Sesamex, also called sesoxane, is an organic compound used as an adjuvant for synergy; that is, it enhances the potency of pesticides such pyrethrins and pyrethroids, but is itself not a pesticide.
Compound: SCHEMBL14212021
SMILES: N1(CN(CC(C1)(C)C)CC(CCCC)CC)CC(CCCC)CC
InChIKey: ZSHBZCXOMHHPCE-UHFFFAOYSA-N
Synonyms: SCHEMBL14212021
Theoretical properties:
molecular_formula: C22H46N2
molecular_weight: 338.6 g/mol
exact_mass: 338.366099476 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 12
heavy_atom_count: 24
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: dapi
SMILES: N=C(N)c1cc2[nH]c(-c3ccc(C(=N)N)cc3)cc2cc1
InChIKey: FWBHETKCLVMNFS-UHFFFAOYSA-N
Synonyms: dapi, 4',6-Diamidino-2-phenylindole, 47165-04-8, DATI, 4',6-Diamidinophenyl-indole, 2-(4-(Aminoiminomethyl)phenyl)-1H-indole-6-carboximidamide, 4',6-Diamino-2-phenylindol, K9W25Z7ROH, BRN 3557399, CHEBI:51231, Indole-6-carboximidamide, 2-(4-(aminoiminomethyl)phenyl)-, 1H-INDOLE-6-CARBOXIMIDAMIDE, 2-(4-(AMINOIMINOMETHYL)PHENYL)-, 1H-Indole-6-carboximidamide, 2-[4-(aminoiminomethyl)phenyl]-, 4,6-diamidinophenylindole, RefChem:505881, 4,6-diamidino-2-phenylindole, 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide, 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE, 2-(4-carbamimidoylphenyl)-1H-indole-6-carboxamidine, CCRIS 3826, antifade, DTXSID50963757, FWBHETKCLVMNFS-UHFFFAOYSA-N, MolMap_000017, UNII-K9W25Z7ROH, CHEMBL48217, SCHEMBL235865, GTPL5498, NPE759, orb3027517, SCHEMBL29350295, BDBM50010058, AKOS025213592, SMP1_000093, AS-87205, ST078919, 2-(4-amidinophenyl)indole-6-carboxamidine, H55858, Q238382, 4 inverted exclamation marka,6-Diamidino-2-phenylindole
Theoretical properties:
molecular_formula: C16H15N5
molecular_weight: 277.32 g/mol
exact_mass: 277.13274550 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: DAPI is a member of indoles. It has a role as a fluorochrome.
chembl: DAPI is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: DAPI (pronounced 'DAPPY', /ˈdæpiː/), or 4′,6-diamidino-2-phenylindole, is a fluorescent stain that binds strongly to adenine–thymine-rich regions in DNA.  It is used extensively in fluorescence microscopy. As DAPI can pass through an intact cell membrane, it can be used to stain both live and fixed cells, though it passes through the membrane less efficiently in live cells and therefore provides a marker for membrane viability.
SMILES: O=C1O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@@H](C(N[C@@H](C(O[C@H](C(N[C@H](C(O[C@@H](C(N[C@H]1C(C)C)=O)C)=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C
InChIKey: FCFNRCROJUBPLU-FBROZOTDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A twelve-membered cyclodepsipeptide composed of three repeating <small>D</small>-α-hydroxyisovaleryl-<small>D</small>-valyl-<small>L</small>-lactoyl-<small>L</small>-valyl units joined in sequence. An antibiotic found in several <em>Streptomyces</em> strains.
SMILES: Oc1c(/N=N/c2ccccc2)c3c(cccc3)cc1
InChIKey: MRQIXHXHHPWVIL-ISLYRVAYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(c1ccccc1)/C=C/c2ccccc2
InChIKey: DQFBYFPFKXHELB-VAWYXSNFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-isomer of chalcone.
chembl: CHALCONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: TETRACOSANE
SMILES: C(CCCCCCCCCCCC)CCCCCCCCCCC
InChIKey: POOSGDOYLQNASK-UHFFFAOYSA-N
Synonyms: TETRACOSANE, n-Tetracosane, 646-31-1, YQ5H1M1D7I, NSC-2984, DTXSID8060955, CHEBI:32936, RefChem:49853, DTXCID7044346, 211-474-5, Lignocerane, MFCD00009352, C24H50, Tricosane, methyl-, Tetracosane, analytical standard, UNII-YQ5H1M1D7I, NSC 2984, EINECS 211-474-5, Tetracosane, 99%, Tetracosane-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-d50, AI3-52698, ALKANE C24, SCHEMBL139565, SCHEMBL149543, SCHEMBL199048, SCHEMBL199711, SCHEMBL199717, SCHEMBL200564, SCHEMBL201237, SCHEMBL201327, SCHEMBL486749, orb1296931, orb3025035, SCHEMBL2472107, SCHEMBL4643088, SCHEMBL5403985, SCHEMBL6034951, CHEMBL4172502, SCHEMBL10580142, SCHEMBL10581775, SCHEMBL10586502, SCHEMBL29255567, SCHEMBL29255602, HSDB 8354, MSK3519, NSC2984, CH3-[CH2]22-CH3, HY-N7933, LMFA11000585, SBB060079, STL301146, AKOS015843189, MSK3519-1000H, EBC-617029, FT70256, Tetracosane; NSC 2984; n-Tetracosane, AS-10445, DB-054706, CS-0138834, NS00010796, S0296, ST51046323, n-Tetracosane Solution in Hexane, 1000ug/mL, D92298, Q150988, 0A751D89-FC23-4E63-9FA0-2DD14DA5803E
Theoretical properties:
molecular_formula: C24H50
molecular_weight: 338.7 g/mol
exact_mass: 338.391251595 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 21
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystals
color: Crystals
boiling_point: 736.3 °F at 760 mmHg (NTP, 1992)
melting_point: 126 °F (NTP, 1992)
density: 0.7991 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: Insoluble in water
flash_point: > 113.00 °C (> 235.40 °F) - closed cup
vapor_pressure: 4.07X10-6 mm Hg at 25 °C (extrapolated)
Descriptions:
pubchem: Tetracosane is a straight-chain alkane containing 24 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
chebi: A straight-chain alkane containing 24 carbon atoms.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetracosane, also called tetrakosane, is an alkane hydrocarbon with the structural formula H(CH2)24H. As with other alkanes, its name is derived from Greek for the number of carbon atoms, 24, in the molecule. It has 14,490,245 constitutional isomers, and 252,260,276 stereoisomers.
n-Tetracosane is found in mineral form, called evenkite, in the Evenki Region on Lower Tunguska River in Siberia and the Bucnik quarry near Konma in eastern Moravia, Czech Republic. Evenkite is found as colourless flakes and is reported to fluoresce yellow-orange.
Compound: HYDRAZOIC ACID
SMILES: [N+](=N)=[N-]
InChIKey: JUINSXZKUKVTMD-UHFFFAOYSA-N
Synonyms: HYDRAZOIC ACID, Hydrogen azide, Triazoic acid, Hydronitric acid, Azoimide, 7782-79-8, Diazoimide, Stickstoffwasserstoffsaeure, 6P5C4D5D7I, AZIDIC ACID, CHEBI:29449, DTXSID20884425, RefChem:147036, DTXCID701023866, 231-965-8, [NNNH], CHEMBL186537, N3H, Stickstoffwasserstoffsaeure [German], EINECS 231-965-8, UNII-6P5C4D5D7I, HSDB 7858, hydrogen trinitride(1-), SCHEMBL166, SCHEMBL279, HYDRAZOIC ACID [MI], HYDRAZOIC ACID [HSDB], Triaza-1,2-dien-2-ium-1-ide, BDBM50153977, H-N(3), hydrido-1kappaH-trinitrogen(2N--N), Q408925, Q1661369, hydrido-1kappaH-trinitrogen(2N--N)hydrogen trinitride(1-)
Theoretical properties:
molecular_formula: HN3
molecular_weight: 43.029 g/mol
exact_mass: 43.017047045 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 25.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Obnoxious odor
boiling_point: 35.7 °C
melting_point: -80 °C
density: Specific gravity: 1.09 at 25 °C/4 °C
vapor_pressure: 484.0 [mmHg]
Descriptions:
pubchem: Hydrogen azide is a nitrogen hydride. It is a conjugate acid of an azide anion.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hydrazoic acid, also known as hydrogen azide or azoimide, is a compound with the chemical formula HN3. It is a colorless, volatile, and explosive liquid at room temperature and pressure. It is a compound of nitrogen and hydrogen, and is therefore a pnictogen hydride. It was first isolated in 1890 by Theodor Curtius. The acid has few applications, but its conjugate base, the azide ion, is useful in specialized processes.
Hydrazoic acid, like its fellow mineral acids, is soluble in water. Undiluted hydrazoic acid is dangerously explosive with a standard enthalpy of formation ΔfHo (l, 298K) = +264 kJ/mol. When dilute, the gas and aqueous solutions (<10%) can be safely prepared but should be used immediately; because of its low boiling point, hydrazoic acid is enriched upon evaporation and condensation such that dilute solutions incapable of explosion can form droplets in the headspace of the container or reactor that are capable of explosion.
Compound: Di-tert-butyl ether
SMILES: O(C(C)(C)C)C(C)(C)C
InChIKey: AQEFLFZSWDEAIP-UHFFFAOYSA-N
Synonyms: Di-tert-butyl ether, tert-Butyl ether, Propane, 2,2'-oxybis[2-methyl-, (tert-C4H9)2O, UNII-C3A9UPP65H, C3A9UPP65H, BIS(TERT-BUTYL)ETHER, 2-(1,1-Dimethylethoxy)-2-methylpropane, 2,2'-Oxybis-2-methyl-propane, DTXSID80210645, DI-TERT-BUTYL ETHER [MI], 1,1'-Oxybis(1,1-dimethylethane), PROPANE, 2-(1,1-DIMETHYLETHOXY)-2-METHYL-, Propane, 2,2'-oxybis(2-methyl-, RefChem:132517, DTXCID10133136, 672-143-2, AQEFLFZSWDEAIP-UHFFFAOYSA-N, InChI=1/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H, 6163-66-2, Di-tert-butylether, t-butyl ether, 2-methyl-2-[(2-methylpropan-2-yl)oxy]propane, 2-tert-butoxy-2-methyl-propane, MFCD00623577, 2-tert-Butoxy-2-methylpropane, 2,2'-oxybis(2-methylpropane), tert-butylether, t-butylether, di-t-butyl ether, tert.-butyl ether, t-Bu2O, SCHEMBL8913, SCHEMBL8744880, 2-tert-Butoxy-2-methylpropane #, BBL101554, GEO-01260, STL555350, AKOS005259960, FD03140, MS-20236, DB-259085, DB-286752, Q287728, 1,2,3-Thiadiazole-4-carboxamide,n-[2-[(1,1-dimethylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-, 606115-98-4
Theoretical properties:
molecular_formula: C8H18O
molecular_weight: 130.23 g/mol
exact_mass: 130.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methyl tert-butyl ether (MTBE), also known as tert-butyl methyl ether, is an organic compound with a structural formula (CH3)3COCH3. MTBE is a volatile, flammable, and colorless liquid that is sparingly soluble in water. Primarily used as a fuel additive, MTBE is blended into gasoline to increase octane rating and knock resistance, and to reduce unwanted tailpipe emissions.
Compound: SCHEMBL13098665
SMILES: O1C=2C(=Nc3c1cc(N)c4c3cccc4)C=CC(C2)N(CC)CC
InChIKey: WOIORDFNOALMFO-UHFFFAOYSA-N
Synonyms: SCHEMBL13098665, Q408360
Theoretical properties:
molecular_formula: C20H21N3O
molecular_weight: 319.4 g/mol
exact_mass: 319.168462302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 50.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1[C@@H]([C@@H](CC(=O)OC)CC1)C/C=C\CC
InChIKey: GEWDNTWNSAZUDX-WQMVXFAESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A jasmonate ester that is the methyl ester of jasmonic acid.
chembl: (-)-JASMONIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O(c1ccc(/C=C/C)cc1)C
InChIKey: RUVINXPYWBROJD-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-stereoisomer of anethole.
chembl: ANETHOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
SMILES: OCC/C=C\CC
InChIKey: UFLHIIWVXFIJGU-ARJAWSKDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hex-3-en-1-ol in which the double bond adopts a <i>Z</i>-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea.
chembl: CIS-3-HEXENOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: OCCCCCCCC/C=C\CCCCCCCC
InChIKey: ALSTYHKOOCGGFT-KTKRTIGZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the <i>Z</i>-geoisomer).
chembl: OLEYL ALCOHOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
SMILES: O=C1O[C@H]2C3=C([C@H](OC(=O)/C(=C\C)/C)[C@H]([C@@H]3[C@](OC(=O)C)(C)C[C@@H]([C@@]2([C@@]1(O)C)O)OC(=O)CCC)OC(=O)CCCCCCC)C
InChIKey: IXFPJGBNCFXKPI-FSIHEZPISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of <em>Thapsia garganica</em> L., <em>Apiaceae</em>. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits <em>Ca</em><small><sup>2+</small></sup>-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations.
chembl: THAPSIGARGIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An icosapentaenoic acid having five <i>cis</i>-double bonds at positions 5, 8, 11, 14 and 17.
chembl: ICOSAPENT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: ISOBUTYLENE
SMILES: C(=C)(C)C
InChIKey: VQTUBCCKSQIDNK-UHFFFAOYSA-N
Synonyms: ISOBUTYLENE, Isobutene, 2-methylprop-1-ene, 2-Methylpropene, 115-11-7, 2-Methyl-1-propene, 2-Methylpropylene, 1,1-Dimethylethylene, gamma-Butylene, 1-Propene, 2-methyl-, Isopropylidenemethylene, Propene, 2-methyl-, 1,1-Dimethylethene, QA2LMR467H, DTXSID9020748, CHEBI:43907, 2-methyl propene, RefChem:5913, DTXCID90748, 204-066-3, Methylpropene, iso-butene, iso-butylene, MFCD00008898, 2-METHYL-D3-PROPENE, Isobutene (ca. 15% in Tetrahydrofuran), Isobutene (ca. 9% in Hexane), Isobutene (ca. 6% in Toluene), Isobutene (ca. 8% in Dichloromethane), Isobutene (ca. 10% in Isopropyl Ether), 2-METHYL-D3-PROPENE-3,3,3-D3, 42278-27-3, sym-Dimethylethylene, i-butene, CCRIS 2281, HSDB 613, unsym. dimethylethylene, EINECS 204-066-3, UN1055, isobutylene, various grades, UNII-QA2LMR467H, Isobutene trimer, .gamma.-Butylene, 2-methyl-l-propene, 2-methyl-2 propene, iso-C4H8, 2-Methylpropene, 99%, ISOBUTYLENE [MI], ISOBUTYLENE [HSDB], EC 204-066-3, SCHEMBL2815, SCHEMBL5576, SCHEMBL18807, ISOBUTYLENE [WHO-DD], SCHEMBL128835, SCHEMBL144523, SCHEMBL191006, SCHEMBL210137, SCHEMBL434958, Propene, 2-methyl-, tetramer, SCHEMBL7566138, SCHEMBL10416545, SCHEMBL10416546, SCHEMBL10535962, SCHEMBL10707329, SCHEMBL16861363, 2-Methylpropene, purum, >=99.5%, AKOS000121111, Isoflurane EP Impurity F; Isobutylene, UN 1055, FP168349, I0091, I0909, I0910, I0911, I1082, I1083, NS00007976, 2-Methylpropene (ca. 15% in Tetrahydrofuran), Isobutylene solution (15% in Tetrahydrofuran), InChI=1/C4H8/c1-4(2)3/h1H2,2-3H, Q776976
Theoretical properties:
molecular_formula: C4H8
molecular_weight: 56.11 g/mol
exact_mass: 56.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas
color: Colorless gas
odor: Coal gas odor
boiling_point: 19.6 °F at 760 mmHg (NTP, 1992)
melting_point: -220.5 °F (NTP, 1992)
density: 0.59 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Insoluble (NTP, 1992)
flash_point: -105 °F (NTP, 1992)
vapor_pressure: 1 mmHg at -157.2 °F ; 5 mmHg at -141.7 °F (NTP, 1992)
Descriptions:
pubchem: 2-methylprop-1-ene is an alkene that is prop-1-ene substituted by a methyl group at position 2. It is a gas molecular entity and an alkene.
chebi: An alkene that is prop-1-ene substituted by a methyl group at position 2.
wikipedia: Isobutylene (or 2-methylpropene) is a hydrocarbon with the chemical formula (CH3)2C=CH2. It is a four-carbon branched alkene (olefin), one of the four isomers of butylene.  It is a colorless flammable gas, and is of considerable industrial value.
SMILES: O=C(NCC(C)C)/C=C/CC/C=C\C=C\C
InChIKey: BXOCHUWSGYYSFW-HVWOQQCMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Spilanthol is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 17019-01-1
SMILES: O(c1cc2[nH]c3C(NCCc3c2cc1)C)C
InChIKey: ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
Synonyms: 17019-01-1, DTXSID70901873, (+-)-Tetrahydroharmine, RefChem:1049046, DTXCID801330149, Leptaflorine, (+/-)-tetrahydroharmine, 7-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole, MFCD05672237, CHEMBL129208, F1Q1E0G45A, 486-93-1, UNII-F1Q1E0G45A, NCIOpen2_006596, MLS001049053, SCHEMBL646273, cid_159809, orb1679940, SCHEMBL29626635, GTPL13141, Harmine, 1,2,3,4-tetrahydro-, ZXLDQJLIBNPEFJ-UHFFFAOYSA-N, HMS2271A13, AAA48693, NSC99788, TETRAHYDROHARMINE, (+/-)-, BDBM50132130, NSC-99788, AKOS004119339, AKOS016339742, EBC-616342, RS-0341, NCGC00246230-01, FT161147, SMR000386892, HY-125515, NS00017680, ( inverted exclamation mark_)-Tetrahydroharmine, H60099, AB00637144-07, Q135068, 1,2,3,4-Tetrahydro-7-methoxy-1-methyl-beta-carboline;, 7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, 7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline #, 2,3,4,9-Tetrahydro-7-methoxy-1-methyl-1H-pyrido[3,4-b]indole;, 1H-PYRIDO(3,4-B)INDOLE, 2,3,4,9-TETRAHYDRO-7-METHOXY-1-METHYL-, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-7-methoxy-1-methyl- (VAN), 2,3,4,9-TETRAHYDRO-7-METHOXY-1-METHYL-1H-PYRIDO(3,4-B)INDOLE
Theoretical properties:
molecular_formula: C13H16N2O
molecular_weight: 216.28 g/mol
exact_mass: 216.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 37.1 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: Tetrahydroharmine (THH), also known as 7-methoxy-1,2,3,4-tetrahydroharman (7-MeO-THH), is a fluorescent indole alkaloid and β-carboline that occurs in the tropical liana species Banisteriopsis caapi.
Compound: Carmine
SMILES: O=C1c2c(O)c(c(O)c(c2C(=O)c3c1c(c(C(=O)O)c(c3)O)C)O)[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO
InChIKey: DGQLVPJVXFOQEV-NGOCYOHBSA-N
Synonyms: Carmine, 1390-65-4, B Rose liquid, 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid, Carmine (Coccus cacti L.), Cochineal (Coccus cacti L.), Cochineal Dye, Dye, Cochineal, 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-((2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)anthracene-2-carboxylic acid, RefChem:574680, DTXSID2044216, 7-glucopyranosyl-3,5,6,8-tetrahydroxyl-1-methyl-9,10-dioxoanthracene-2-carboxylic acid, 215-724-4, Carmine Red, ST069339, 7-[(5S,2R,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropy ran-2-yl)]-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic aci d, NSC326224, NCGC00091708-04, SCHEMBL34094, CHEMBL1366408, DGQLVPJVXFOQEV-NGOCYOHBSA-N, BDBM50404357, SBB012606, AKOS024283495, CCG-208345, SMP1_000058, NCGC00091708-01, NCGC00091708-02, NCGC00091708-05, NCGC00091708-06, NCGC00091708-07, 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]anthracene-2-carboxylic acid, SR-05000002302, SR-05000002302-2, 2-Anthracenecarboxylic acid, 7-.alpha.-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-
Theoretical properties:
molecular_formula: C22H20O13
molecular_weight: 492.4 g/mol
exact_mass: 492.09039069 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 3
heavy_atom_count: 35
topological_polar_surface_area: 243 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A monocarboxylic acid anion obtained from the deprotonation of the 3-hydroxy and 7-carboxy groups of carminic acid. Major species at pH 7.3.
chembl: CARMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Carmine () – also called cochineal (when it is extracted from the cochineal insect), cochineal extract, crimson lake, or carmine lake –  is a pigment of a bright-red color obtained from the aluminium complex derived from carminic acid. Specific code names for the pigment include natural red 4, C.I. 75470, or E120. Carmine is also a general term for a particularly deep-red color.