JAZL/ChemGist-CHON huggingface dataset:
Compound: ETHYL VALERATE
SMILES: O=C(OCC)CCCC
InChIKey: ICMAFTSLXCXHRK-UHFFFAOYSA-N
Synonyms: ETHYL VALERATE, Ethyl pentanoate, 539-82-2, Pentanoic acid, ethyl ester, Valeric acid, ethyl ester, FEMA No. 2462, NSC-8868, 95R258T4P6, DTXSID6040161, RefChem:139071, DTXCID4020161, 208-726-1, Ethyl n-valerate, Ethylvalerate, Pentanoic acid ethyl ester, Ethyl valerianate, Valeric Acid Ethyl Ester, MFCD00009479, n-Valeric acid ethyl ester, Ethyln valerate, UNII-95R258T4P6, NSC 8868, EINECS 208-726-1, Ethyl valerate, 99%, Valeric acid-ethyl ester, AI3-01270, ETHYL N-PENTANOATE, SCHEMBL95739, Amylmetacresol EP Impurity H, ETHYL VALERATE [FCC], CHEMBL47483, ETHYL VALERATE [FHFI], SCHEMBL127082, SCHEMBL127083, SCHEMBL292441, SCHEMBL443373, SCHEMBL2408656, SCHEMBL8086892, Ethyl valerate, >=98%, FG, SCHEMBL10012426, SCHEMBL11244901, SCHEMBL11516693, SCHEMBL11520061, CHEBI:89771, FEMA 2462, ICMAFTSLXCXHRK-UHFFFAOYSA-, NSC8868, Valeric acid, ethyl ester (8CI), Ethyl valerate, analytical standard, HY-B2003, LMFA07010881, MSK1996-100A, SBB061113, AKOS008948340, N-VALERIC ACID ETHYL ESTER [MI], LS-13334, Amylmetacresol EP Impurity H (Free Base), DB-003655, NS00012474, ST51047175, V0004, Ethyl valerate, natural (US), >=98%, FG, AMYLMETACRESOL IMPURITY H [EP IMPURITY], Ethyl valerate Solution in Acetonitrile, 100ug/mL, Q1193173, F0001-1400, InChI=1/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
Theoretical properties:
molecular_formula: C7H14O2
molecular_weight: 130.18 g/mol
exact_mass: 130.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 9
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 144.00 to 145.00 °C. @ 760.00 mm Hg
melting_point: -91.2 °C
density: 0.870-0.875
solubility: 2.21 mg/mL at 25 °C
Descriptions:
pubchem: Ethyl pentanoate is a fatty acid ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Valeric acid or  pentanoic acid is a straight-chain alkyl carboxylic acid with the chemical formula CH3(CH2)3COOH. Like other low-molecular-weight carboxylic acids, it has an unpleasant odor.  It is found in the perennial flowering plant Valeriana officinalis, from which it gets its name. Its primary use is in the synthesis of its esters. Salts and esters of valeric acid are known as valerates or pentanoates. Volatile esters of valeric acid tend to have pleasant odors and are used in perfumes and cosmetics. Several, including ethyl valerate and pentyl valerate are used as food additives because of their fruity flavors.
Compound: Butyl butyrate
SMILES: O=C(OCCCC)CCC
InChIKey: XUPYJHCZDLZNFP-UHFFFAOYSA-N
Synonyms: Butyl butyrate, 109-21-7, Butyl butanoate, n-Butyl butyrate, Butanoic acid, butyl ester, 1-Butyl butyrate, n-Butyl butanoate, N-BUTYL N-BUTYRATE, Butyl butylate, Butyric acid, butyl ester, Butyl n-butyrate, n-Butyl n-butanoate, FEMA No. 2186, Butyric acid n-butyl ester, 1BHV00T1M4, NSC-8458, DTXSID7041702, CHEBI:87429, RefChem:122231, DTXCID5021702, 203-656-8, Butyric Acid Butyl Ester, Butylbutyrate, butryl butyrate, NSC 8458, n-Butyric acid n-butyl ester, MFCD00009450, Butyl ester of butanoic acid, WE(4:0/4:0), butanoic acid butyl ester, Butyl butyrate (natural), CCRIS 6551, n-BUTYL-n-BUTYRATE, EINECS 203-656-8, BRN 1747101, UNII-1BHV00T1M4, AI3-06125, Butyl butyrate, 98%, N-BUTYL-BUTYRATE, n-butyric n-butyl ester, Butyric acid-butyl ester, BUTYL BUTYRATE [FCC], 4-02-00-00789 (Beilstein Handbook Reference), WLN: 4OV3, BUTYL BUTYRATE [FHFI], SCHEMBL113994, SCHEMBL125163, SCHEMBL126972, SCHEMBL129557, SCHEMBL131127, SCHEMBL2410460, SCHEMBL2478402, SCHEMBL7036072, SCHEMBL9494195, SCHEMBL10494113, SCHEMBL10899580, FEMA 2186, N-BUTYL N-BUTYRATE [MI], NSC8458, Butyl butyrate, analytical standard, AAA10921, LMFA07010418, SBB061107, Butyl butyrate, >=98%, FCC, FG, AKOS009165857, EBC-627238, MSK161256-100A, MSK161256-1000A, LS-13508, DB-003606, B0757, Butyl butyrate, natural, >=98%, FCC, FG, NS00012028, ST50823932, EN300-52980, Butyl butyrate Solution in Acetonitrile, 100ug/mL, Butyl butyrate Solution in Acetonitrile, 1000ug/mL, Q2212471
Theoretical properties:
molecular_formula: C8H16O2
molecular_weight: 144.21 g/mol
exact_mass: 144.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 332 °F at 760 mmHg (USCG, 1999)
melting_point: -133 °F (USCG, 1999)
density: 0.872 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 0.5 mg/mL at 20 °C
flash_point: 128 °F (USCG, 1999)
vapor_pressure: 10.34 mmHg (USCG, 1999)
Descriptions:
pubchem: Butyl butanoate is a butanoate ester of butan-1-ol. It has a role as a metabolite. It is functionally related to a butan-1-ol.
chebi: A butanoate ester of butan-1-ol.
wikipedia: Butyl butyrate, or butyl butanoate, is an organic compound that is an ester formed by the condensation of butyric acid and n-butanol.  It is a clear, colorless liquid that is insoluble in water, but miscible with ethanol and diethyl ether. Its refractive index is 1.406 at 20 °C.
Compound: Azidobenzene
SMILES: [N+](=Nc1ccccc1)=[N-]
InChIKey: CTRLRINCMYICJO-UHFFFAOYSA-N
Synonyms: Azidobenzene, Phenyl azide, Phenylazide, 622-37-7, Benzene, triazo-, 2G0EH7N6YB, NSC-512574, DTXSID30878870, RefChem:861714, DTXCID30910986, 210-730-3, Benzene, azido-, azido-benzene, UNII-2G0EH7N6YB, NSC 512574, EINECS 210-730-3, Edaravone Impurity 55, PHENYL AZIDE [MI], CHEMBL3236174, SCHEMBL13475909, SCHEMBL13584014, SCHEMBL14856540, SCHEMBL19747825, CTRLRINCMYICJO-UHFFFAOYSA-, MFCD00040895, NSC512574, AKOS009174669, BS-13055, DB-007814, NS00043773, EN300-31363, F510623, Q1867114, F2157-0459, InChI=1/C6H5N3/c7-9-8-6-4-2-1-3-5-6/h1-5H, Azidomethane solution - 0.5M solution in tert-butyl methyl ether
Theoretical properties:
molecular_formula: C6H5N3
molecular_weight: 119.12 g/mol
exact_mass: 119.048347172 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 14.4 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: Phenyl azide is an organic compound with the formula C6H5N3.  It is one of the prototypical organic azides.  It is a pale yellow oily liquid with a pungent odor. The structure consists of a linear azide substituent bound to a phenyl group.  The C−N=N angle is approximately 116°. It was discovered in 1864 by Peter Griess by the reaction of ammonia and phenyldiazonium.
Compound: Hypoglycin B
SMILES: O=C(O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)C[C@H]1C(=C)C1
InChIKey: UYDZYCPIQSRXKU-CIUDSAMLSA-N
Synonyms: Hypoglycin B, DTXSID10894992, CHEBI:136292, RefChem:1087117, DTXCID101324549, (2S)-2-amino-4-(((1S)-1-carboxy-2-((1S)-2-methylidenecyclopropyl)ethyl)-C-hydroxycarbonimidoyl)butanoic acid, 2-amino-5-((1-carboxy-2-(2-methylidenecyclopropyl)ethyl)amino)-5-oxopentanoic acid, L-gamma-Glutamyl-L-hypoglycin, C08280, AC1L9B6P, CHEBI:6332, SCHEMBL14332395, NS00003192, Hypoglicin B (L-gamma-Glutamyl-L-Hypoglycine A), Q5959638, (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylenecyclopropyl]ethyl]amino]-5-oxo-pentanoic acid
Theoretical properties:
molecular_formula: C12H18N2O5
molecular_weight: 270.28 g/mol
exact_mass: 270.12157168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 19
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2S,4S)-hypoglycin B is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a 5-L-glutamyl amino acid, a member of cyclopropanes and an olefinic compound. It is functionally related to a (2S,4S)-hypoglycin A.
chebi: An <small>L</small>-glutamyl amino acid that is (2<i>S</i>,4<i>S</i>)-hypoglycin A in which the amino group has been acylated by the γ-carboxy group of <small>L</small>-glutamic acid.
wikipedia: Hypoglycin A is a naturally occurring amino acid derivative found in the unripened fruit of the ackee tree (Blighia sapida) and in the seeds of the box elder tree (Acer negundo). It is toxic if ingested, and is the causative agent of Jamaican vomiting sickness. A 2017 Lancet report established a link between the consumption of unripened lychees (which contain hypoglycin A or the related chemical compound methylenecyclopropylglycine (MCPG)) resulting in hypoglycaemia and death from acute toxic encephalopathy.
SMILES: O=C(O)/C=C/c1nc(/C(/c2ccc(C)cc2)=C/CN3CCCC3)ccc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1<i>E</i>)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis.
chembl: ACRIVASTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Morphinan
SMILES: N1[C@H]2[C@H]3[C@@](c4ccccc4C2)(CCCC3)CC1
InChIKey: INAXVFBXDYWQFN-XHSDSOJGSA-N
Synonyms: Morphinan, (-)-Morphinan, morphinane, Morphinan [MI], Morphinan, (-)-, 468-10-0, (9beta,13beta,14beta)-Morphinan, O97T9O1050, CHEBI:35649, (4aR,10R,10aR)-1,3,4,9,10,10a-Hexahydro-2H-10,4a-(iminoethano)phenanthrene, (4Ar-(4aalpha,10alpha,10aalpha))-1,3,4,9,10,10a-hexahydro-2H-10,4a-(iminoethano)phenanthrene, (9.BETA.,13.BETA.,14.BETA.)-MORPHINAN, (4AR-(4A.ALPHA.,10.ALPHA.,10A.ALPHA.))-1,3,4,9,10,10A-HEXAHYDRO-2H-10,4A-(IMINOETHANO)PHENANTHRENE, DTXSID00425890, RefChem:819408, DTXCID70376724, Morphinan, (+/-)-, OJ66WL736G, (4Asr,10SR,10asr)-1,3,4,9,10,10a-hexahydro-2H-10,4a-(iminoethano)phenanthrene, 1215192-09-8, UNII-OJ66WL736G, Morphinans, UNII-O97T9O1050, SCHEMBL41785, INAXVFBXDYWQFN-XHSDSOJGSA-N, (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
Theoretical properties:
molecular_formula: C16H21N
molecular_weight: 227.34 g/mol
exact_mass: 227.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Morphinan is a morphinane alkaloid and an isoquinoline alkaloid fundamental parent.
wikipedia: Morphinan is the prototype chemical structure of a large chemical class of psychoactive drugs, consisting of opiate analgesics, cough suppressants, and dissociative hallucinogens, among others. Typical examples include compounds such as morphine, codeine, and dextromethorphan (DXM). Despite related molecular structures, the pharmacological profiles and mechanisms of action between the various types of morphinan substances can vary substantially. They tend to function either as μ-opioid receptor agonists (analgesics), or NMDA receptor antagonists (dissociatives).
Compound: Imidazolidine
SMILES: N1CNCC1
InChIKey: WRYCSMQKUKOKBP-UHFFFAOYSA-N
Synonyms: Imidazolidine, 504-74-5, AEE9PL2D22, DTXSID2073192, CHEBI:33137, RefChem:1087223, DTXCID0040834, MFCD19216513, Imidazolidines, an imidazolidine, 1,3-diazacyclopentane, Imidazole, tetrahydro-, Dihydroimidazol-2-ylidene, UNII-AEE9PL2D22, SCHEMBL3009, SCHEMBL3010, SCHEMBL8857, SCHEMBL26047, 90% in H2O, Imidazolidine, 90% in water, SCHEMBL223818, SCHEMBL334312, SCHEMBL1162563, SCHEMBL1162918, SCHEMBL1663617, SCHEMBL5229706, SCHEMBL6801251, SCHEMBL9629326, AKOS006352062, FI36384, DB-230536, CS-0155210, Q3131185, Q5276431
Theoretical properties:
molecular_formula: C3H8N2
molecular_weight: 72.11 g/mol
exact_mass: 72.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Imidazolidine is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of imidazolidines.
wikipedia: Imidazolidine is a heterocyclic compound (CH2)2(NH)2CH2. The parent imidazolidine is lightly studied, but related compounds substituted on one or both nitrogen centers are more common.  Generally, they are colorless, polar, basic compounds.  Imidazolidines are cyclic 5-membered examples of the general class of aminals.
Compound: 5,12-Bis(phenylethynyl)naphthacene
SMILES: C(#Cc1ccccc1)c2c3c(c(C#Cc4ccccc4)c5c2cccc5)cc6ccccc6c3
InChIKey: OUHYGBCAEPBUNA-UHFFFAOYSA-N
Synonyms: 5,12-Bis(phenylethynyl)naphthacene, 5,12-Bis(phenylethynyl)tetracene, Naphthacene, 5,12-bis(phenylethynyl)-, Naphthacene, 5,12-bis(2-phenylethynyl)-, 5,12-Bis(2-phenylethynyl)naphthacene, MKZ3D4QP9D, EINECS 242-605-4, 5,12-bis(phenethynyl)naphthacene, DTXSID3066425, RefChem:527588, DTXCID1035947, 18826-29-4, 5,12-bis(2-phenylethynyl)tetracene, 5 12-BIS(PHENYLETHYNYL)NAPHTHACENE  TEC, BPEN, 5,12-bis(phenylethynyl)naphthacene, UNII-MKZ3D4QP9D, SCHEMBL442909, MFCD00012052, (5,12-bis(phenylethynyl)naphthacene), AKOS015916576, BS-50420, DB-263362, NS00026164, E76468, Q2817093, 5,12-Bis(phenylethynyl)naphthacene, technical grade, 85%
Theoretical properties:
molecular_formula: C34H20
molecular_weight: 428.5 g/mol
exact_mass: 428.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 34
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: A glow stick, also known as a light stick, chem light, light wand, light rod, and rave light, is a self-contained, short-term light source. It consists of a translucent plastic tube containing isolated substances that, when combined, produce light through chemiluminescence. The light cannot be turned off and can be used only once. The used tube is then thrown away. Glow sticks are often used for recreation, such as for events, camping, outdoor exploration, and concerts. Glow sticks are also used for light in power outage, military and emergency services applications. Industrial uses include marine, transportation, and mining.
Compound: Benorilate
SMILES: O=C(Oc1ccc(NC(=O)C)cc1)c2c(OC(=O)C)cccc2
InChIKey: FEJKLNWAOXSSNR-UHFFFAOYSA-N
Synonyms: Benorilate, 5003-48-5, BENORYLATE, Fenasprate, Benorilato, WIN 11450, Benorilatum, Benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phenyl ester, 4-Acetamidophenyl salicylate acetate, DTXSID5022649, W1QX9DV96G, WIN-11450, 4-acetamidophenyl 2-(acetyloxy)benzoate, DTXCID202649, Triadol, 4-acetamidophenyl-O-acetylsalicylate, 2-acetoxy-4'-acetaminophenylbenzoate, RefChem:117016, N02BA10, 225-674-5, 4-acetamidophenyl 2-acetoxybenzoate, Salipran, Benoral, Benortan, Fenasparate, Aspirin acetaminophen ester, p-Acetamidophenyl acetylsalicylate, p-N-Acetylaminophenylacetylsalicylate, TO 125, 2-Acetoxy-4'-(acetamino)phenylbenzoate, 4'-(Acetamido)phenyl-2-acetoxybenzoate, 2-(Acetyloxy)benzoic acid 4-(acetylamino)phenyl ester, MFCD00864257, Benorilate (INN), Salicylic acid, acetate, ester with 4'-hydroxyacetanilide, NCGC00167468-01, Benorilate 100 microg/mL in Acetonitrile, BENORILATE [INN], 4-(Acetylamino)phenyl 2-(acetyloxy)benzoate, Benorilato [Spanish], Quinexin, Benorilatum [INN-Latin], Benorilato [INN-Spanish], CAS-5003-48-5, (4-acetamidophenyl) 2-acetyloxybenzoate, CCRIS 1739, EINECS 225-674-5, UNII-W1QX9DV96G, BRN 2166628, Benorilate [INN:BAN:DCF], Benorilate (Standard), BENORYLATE [MI], BENORILATE [MART.], BENORILATE [WHO-DD], SCHEMBL25167, CHEMBL162036, orb1304355, SCHEMBL27446831, CHEBI:135340, GLXC-08163, HMS5084M15, MSK10529, Tox21_112472, EBC-26748, s5043, (4-acetamidophenyl) 2-acetoxybenzoate, AKOS016010035, Tox21_112472_1, CCG-267615, DB13657, HY-107795R, KS-5206, NCGC00167468-02, AC-12036, AS-13290, HY-107795, B4827, CS-0030669, NS00003960, 4-(Acetylamino)phenyl 2-(acetyloxy)benzoate #, D07291, EN300-18124278, Q373243, SR-01000944978, SR-01000944978-1
Theoretical properties:
molecular_formula: C17H15NO5
molecular_weight: 313.30 g/mol
exact_mass: 313.09502258 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 81.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benorilate is a carbonyl compound.
chembl: BENORILATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Benorilate (INN), or benorylate, is an ester-linked codrug of aspirin with paracetamol. It is used as an anti-inflammatory and antipyretic medication. In the treatment of childhood fever, it has been shown to be inferior to paracetamol and aspirin taken separately. In addition, because it is converted to aspirin, benorylate is not recommended in children due to concerns about Reye syndrome.
SMILES: O=C1O[C@@H]2[C@H]([C@]3(O[C@H]([C@@H]2C)CC[C@H](C=CC=CC[C@H](C)[C@@H]([C@@](C([C@@H]([C@H]([C@@H](C([C@H]([C@@H]([C@@H](C=C1)C)O)C)=O)C)O)C)=O)(O)C)O)CC)O[C@@H]([C@H](C)CC3)CC(O)(C)C)C
InChIKey: QBAMBSAJEFIQBK-ZEGDJVLESA-N
Theoretical properties:
molecular_formula: C46H76O11
molecular_weight: 805.1 g/mol
exact_mass: 804.53876324 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 3
heavy_atom_count: 57
topological_polar_surface_area: 180 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL24119148
SMILES: O=C(OCc1coc(c1)Cc2ccccc2)C3C(C)(C)[C@@H]3C=C(C)C
InChIKey: VEMKTZHHVJILDY-FIWHBWSRSA-N
Synonyms: SCHEMBL24119148
Theoretical properties:
molecular_formula: C22H26O3
molecular_weight: 338.4 g/mol
exact_mass: 338.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 39.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1H-Azepine
SMILES: N1C=CC=CC=C1
InChIKey: XYOVOXDWRFGKEX-UHFFFAOYSA-N
Synonyms: 1H-Azepine, 291-69-0, DTXSID50183352, RefChem:79657, DTXCID60105843, azepine, 8324797PB4, AZATROPILIDENE, SCHEMBL22993, 12764-48-6, SCHEMBL128854, SCHEMBL128941, SCHEMBL128942, SCHEMBL131950, SCHEMBL7363918, SCHEMBL7367018, XYOVOXDWRFGKEX-UHFFFAOYSA-N, UNII-8324797PB4, AKOS006348095, Q208942
Theoretical properties:
molecular_formula: C6H7N
molecular_weight: 93.13 g/mol
exact_mass: 93.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Azepine is unsaturated heterocycle of seven atoms, with a nitrogen replacing a carbon at one position.
The atoms are numbered starting with the nitrogen. The 1H form shown to the right is unstable and converts to the 3H form.
SMILES: O=C(OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCCCCCC/C=C\C/C=C\CCCCC
InChIKey: HBOQXIRUPVQLKX-BBWANDEASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A triglyceride formed by acylation of the three hydroxy groups of glycerol with linoleic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1,4-Dihydropyridine
SMILES: N1C=CCC=C1
InChIKey: YNGDWRXWKFWCJY-UHFFFAOYSA-N
Synonyms: 1,4-Dihydropyridine, 3337-17-5, 7M8K3P6I89, DTXSID20274185, RefChem:906979, DTXCID10196584, 27790-75-6, Pyridine, dihydro-, Pyridine, 1,4-dihydro-, UNII-7M8K3P6I89, 4-dihydropyridine, Minoxidil Impurity 42, Pyridine,1,4-dihydro-, SCHEMBL3451, SCHEMBL3452, SCHEMBL27199, SCHEMBL211604, SCHEMBL211605, SCHEMBL234808, AKOS006332198, Q39094
Theoretical properties:
molecular_formula: C5H7N
molecular_weight: 81.12 g/mol
exact_mass: 81.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,4-Dihydropyridine (DHP) is an organic compound with the formula CH2(CH=CH)2NH.  The parent compound is uncommon, but derivatives of 1,4-dihydropyridine are important commercially and biologically. The pervasive cofactors NADH and NADPH are derivatives of 1,4-dihydropyridine. Dihydropyridine calcium channel blockers are a class of L-type calcium channel blockers used in the treatment of hypertension. 1,2-Dihydropyridines are also known.
Compound: TETRACYANOETHYLENE
SMILES: N#CC(C#N)=C(C#N)C#N
InChIKey: NLDYACGHTUPAQU-UHFFFAOYSA-N
Synonyms: TETRACYANOETHYLENE, 670-54-2, Tetracyanoethene, Ethylenetetracarbonitrile, TCNE, Ethenetetracarbonitrile, Tetrakyanethylen, 1,1,2,2-Tetracyanoethene, eth-1-ene-1,1,2,2-tetracarbonitrile, 1,1,2,2-Tetracyanoethylene, delta2,2'-Bimalononitrile, DTXSID7049425, C592309ECU, NSC-24833, DTXCID6029385, TCNE cpd, RefChem:188470, 211-578-0, ethene-1,1,2,2-tetracarbonitrile, 1,1,2,2-ethenetetracarbonitrile, Ethene, tetracyano-, NSC 24833, MFCD00001850, .delta.2,2'-Bimalononitrile, NSC24833, Tetrakyanethylen [Czech], C6N4, CCRIS 2643, delta(sup 2,2')-Bimalononitrile, EINECS 211-578-0, Percyanoethylene, UNII-C592309ECU, AI3-28756, 2,3-dicyano-but-2-enedinitrile, 1,1,2,2-Ethylenetetracarbonitrile, Ethylene, tetracyano-, TetracyanoethyleneTCNE, Ethene tetracarbonitrile, Tetracyanoethylene, 98%, Ethylene tetra carbonitrile, SCHEMBL26931, ghl.PD_Mitscher_leg0.947, TETRACYANOETHYLENE [MI], (NC)2CC(CN)2, CHEMBL3188794, STR01337, Tox21_202940, BBL027360, ethylene-1,1,2,2-tetracarbonitrile, SBB067170, STL371968, 1,1,2,2-Ethylenetetracarbonitrile #, AKOS000119978, FT34519, NCGC00260486-01, CAS-670-54-2, DB-054985, Tetracyanoethylene (purified by sublimation), NS00036089, T3264, EN300-19653, D87657, Q413864, InChI=1/C6N4/c7-1-5(2-8)6(3-9)4-1
Theoretical properties:
molecular_formula: C6N4
molecular_weight: 128.09 g/mol
exact_mass: 128.012296017 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 95.2 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: Tetracyanoethylene (TCNE) is organic compound with the formula C2(CN)4. It is a colorless solid, although samples are often off-white. It is an important member of the cyanocarbons.