JAZL/ChemGist-CHON huggingface dataset:
Compound: glutethimide
SMILES: O=C1NC(=O)CCC1(c2ccccc2)CC
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Synonyms: glutethimide, Doriden, Sarodormin, Elrodorm, Noxyron, Glutethimid, Gluthetimide, Glutetimid, Rigenox, Glutathimid, Glutetimide, Glimid, 2-Ethyl-2-phenylglutarimide, Alfimid, Ondasil, Gimid, 77-21-4, Doriden-sed, Glutethimidum, Glutetimida, 2,6-Piperidinedione, 3-ethyl-3-phenyl-, 3-ethyl-3-phenylpiperidine-2,6-dione, 3-Ethyl-3-phenyl-2,6-piperidinedione, 2-Phenyl-2-ethylglutaric acid imide, 3-Ethyl-3-phenyl-2,6-dioxopiperidine, 3-Ethyl-3-phenyl-2,6-diketopiperidine, CC 11511, alpha-Ethyl-alpha-phenylglutarimide, alpha-Phenyl-alpha-ethylglutarimide, DTXSID1023102, alpha-Phenyl-alpha-ethylglutaric acid imide, C8I4BVN78E, NSC-95239, DTXCID303102, 3-ethyl-6-hydroxy-3-phenyl-2,3,4,5-tetrahydropyridin-2-one, (+-)-Glutethimide, RefChem:56570, N05CE01, 201-012-0, Noxiron, Glutetimidu, Glutarimide, 2-ethyl-2-phenyl-, 3-Phenyl-3-ethyl-2,6-dioxopiperidine, 3-Phenyl-3-ethyl-2,6-diketopiperidine, Phenyl-aethyl-glutarsaeureimid, NSC 95239, .alpha.-Ethyl-.alpha.-phenylglutarimide, .alpha.-Phenyl-.alpha.-ethylglutarimide, NCGC00159407-02, NCGC00159407-04, Dorimide, Glutetimide [DCIT], Glutetimidu [Polish], dl-Glutethimide, .alpha.-Phenyl-.alpha.-ethylglutaric acid imide, Glutethimidum [INN-Latin], Glutetimida [INN-Spanish], CAS-77-21-4, Doriden (TN), Phenyl-aethyl-glutarsaeureimid [German], HSDB 3088, EINECS 201-012-0, Glutethimide (JAN/INN), UNII-C8I4BVN78E, Glutethamide, Glutethimide [USP:INN:BAN], AI3-50601, DEA No. 2550, GLUTETHIMIDE [MI], GLUTETHIMIDE [INN], GLUTETHIMIDE [JAN], 2, 3-ethyl-3-phenyl-, GLUTETHIMIDE [HSDB], Glutethimide CRS - * psy, CHEMBL1102, GLUTETHIMIDE [VANDF], GLUTETHIMIDE [MART.], GLUTETHIMIDE [WHO-DD], SCHEMBL113708, WLN: T6VMVTJ D2 DR, CHEBI:5439, GTPL7192, SCHEMBL16496701, GLUTETHIMIDE [ORANGE BOOK], NSC95239, Tox21_111641, AKOS015897742, Tox21_111641_1, DB01437, NCGC00159407-03, AC-16077, NS00008281, C07489, D00532, Q414236
Theoretical properties:
molecular_formula: C13H15NO2
molecular_weight: 217.26 g/mol
exact_mass: 217.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White, crystalline powder
color: White, crystalline powder
melting_point: 78-81
Descriptions:
pubchem: Glutethimide is a member of piperidines.
chembl: GLUTETHIMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Glutethimide (brand names included Doriden, Elrodorm, and Noxyron) is a central nervous system (CNS) depressant drug of the piperidine chemical class, one of many non-barbiturate, "barbiturate-like" GABAergic medications exhibiting general calming, relaxing, or "tranquilizing" properties in addition to relieving anxiety and promoting sleep. As such, "nerve pills" or "sleeping pills" were common vernacular descriptions of these types of medications.
Compound: acetate
SMILES: O=C([O-])C
InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-M
Synonyms: acetate, Acetate Ion, 71-50-1, Acetic acid, ion(1-), Acetate ions, Acetate anion, Acetoxy ion, Acetic acid anion, ethanoate, Acetate ion (1-), 569DQM74SC, Natriumazetat, Shotgun, Acetate Standard: CH3CO2- @ 1000 microg/mL in H2O, monoacetate, CHEMBL1354, (C2 H3 O)2-, UNII-569DQM74SC, racemic acetate, acetyl hydroxide, Acetic cid glacial, ACETATE [VANDF], 63 - Acetate & Iodide, 100 - Acetate and Iodide, Acetate Standard: CH3CO2- @ 10000 microg/mL in H2O, DTXSID1037694, CHEBI:30089, BDBM50159793, CMC_13391, Ion Chromatography Anion Std acetate, STL282721, AKOS022101130, DB14511, Acetate - CH3CO2(-) @1000microg/mL, NS00114706, USP Solution Acetate Buffer TS Conforms to USP, Q9154808, Ion Chromatography Anion Std acetate 1mg/mL (1000 ppm)
Theoretical properties:
molecular_formula: C2H3O2-
molecular_weight: 59.04 g/mol
exact_mass: 59.013304334 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 40.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acetate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an acetic acid.
chebi: A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid.
wikipedia: An acetate is a salt formed by the combination of acetic acid with a base (e.g. alkaline, earthy, metallic, nonmetallic, or radical base). "Acetate" also describes the conjugate base or ion (specifically, the negatively charged ion called an anion) typically found in aqueous solution and written with the chemical formula C2H3O−2. The neutral molecules formed by the combination of the acetate ion and a positive ion (called a cation) are also commonly called "acetates" (hence, acetate of lead, acetate of aluminium, etc.). The simplest of these is hydrogen acetate (called acetic acid) with corresponding salts, esters, and the polyatomic anion CH3CO−2, or CH3COO−.
Most of the approximately 5 million tonnes of acetic acid produced annually in industry are used in the production of acetates, which usually take the form of polymers. In nature, acetate is the most common building block for biosynthesis.
Compound: 1,3-Butadiyne
SMILES: C(C#C)#C
InChIKey: LLCSWKVOHICRDD-UHFFFAOYSA-N
Synonyms: 1,3-Butadiyne, Diacetylene, buta-1,3-diyne, UNII-6389J044O5, EINECS 207-303-9, HC.$.CC.$.CH, 6389J044O5, DTXSID8060036, CHEBI:37820, RefChem:72533, DTXCID0040462, UN1954, LLCSWKVOHICRDD-UHFFFAOYSA-N, BUTADIYNE, Biacetylene, 460-12-8, Biethynyl, HC#CC#CH, SCHEMBL55246, SCHEMBL93445, SCHEMBL139584, SCHEMBL2825402, SCHEMBL18583040, NS00031579, Q422802
Theoretical properties:
molecular_formula: C4H2
molecular_weight: 50.06 g/mol
exact_mass: 50.0156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Buta-1,3-diyne is an alkadiyne and a terminal acetylenic compound.
wikipedia: In organic chemistry, hyperconjugation (σ-conjugation or no-bond resonance) refers to the delocalization of electrons with the participation of bonds of primarily σ-character.  Usually, hyperconjugation involves the interaction of the electrons in a sigma (σ) orbital (e.g. C–H or C–C) with an adjacent unpopulated non-bonding p or antibonding σ* or π* orbitals to give a pair of extended molecular orbitals.  However, sometimes, low-lying antibonding σ* orbitals may also interact with filled orbitals of lone pair character (n) in what is termed negative hyperconjugation.  Increased electron delocalization associated with hyperconjugation increases the stability of the system.  In particular, the new orbital with bonding character is stabilized, resulting in an overall stabilization of the molecule.  Only electrons in bonds that are in the β position can have this sort of direct stabilizing effect — donating from a sigma bond on an atom to an orbital in another atom directly attached to it. However, extended versions of hyperconjugation (such as double hyperconjugation) can be important as well.  The Baker–Nathan effect, sometimes used synonymously for hyperconjugation, is a specific application of it to certain chemical reactions or types of structures.
Compound: maltose
SMILES: O1[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: GUBGYTABKSRVRQ-PICCSMPSSA-N
Synonyms: maltose, D-(+)-Maltose, 69-79-4, Maltobiose, Cextromaltose, Malt sugar, Advanctose 100, Finetose, Maltodiose, Sunmalt, Finetose F, Sunmalt S, CHEBI:17306, 4-O-alpha-D-Glucopyranosyl-D-glucose, 4-(alpha-D-Glucosido)-D-glucose, alpha-D-glucopyranosyl-(1->4)-D-glucopyranose, Maltose, pure, Maltose anhydrous, CHEBI:18147, 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, CHEBI:18167, NSC-760396, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-((2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol, Maltose, unspecified, RefChem:155481, GlyTouCan:G41366RG, XJ6S9RV06F, DTXCID101748070, G41366RG, 200-716-5, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-((2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol, 66Y63L379N, DTXSID1023233, Malzzucker, 16984-36-4, 4-O-alpha-D-glucopyranosyl-D-glucopyranose, Maltotetraose Deuterated, alpha-Malt sugar, alpha-D-Glcp-(1->4)-D-Glcp, alpha-D-glucopyranosyl-(1->4)-D-glucose, Madoros (TN), D-Glucose, 4-O-alpha-D-glucopyranosyl-, Maltose [JAN], AI3-09089, O-a-D-glucopyranosyl-(1?4)-O-a-D-glucopyranosyl-(1?4)-O-a-D-glucopyranosyl-(1?4)-D-Glucose; Amylotetraose; a-1,4-Tetraglucose Deuterated, Maltose (NF), 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose, bmse000017, bmse000798, bmse000946, Epitope ID:140629, Epitope ID:423115, SCHEMBL15065, SCHEMBL2378722, Maltose; Glucose EP Impurity A, MSK3205, CHEBI:140774, DTXSID101018093, AKOS040758783, DB03323, AC-34685, 4-[(1->4)-alpha-D-glucosyl]n-D-glucose, M0037, NS00074109, alpha-D-glucopyranose-(1->4)-D-glucopyranose, C00208, D00044, M-0955, Q170002
Theoretical properties:
molecular_formula: C12H22O11
molecular_weight: 342.30 g/mol
exact_mass: 342.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 190 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 102-103 °C
Descriptions:
pubchem: Maltose is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(14)-linkage. It has a role as a sweetening agent, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a maltooligosaccharide and a glycosylglucose.
wikipedia: Maltose ( or ), also known as maltobiose or malt sugar, is a disaccharide formed from two units of glucose joined with an α(1→4) bond. In the isomer isomaltose, the two glucose molecules are joined with an α(1→6) bond. Maltose is the two-unit member of the amylose homologous series, the key structural motif of starch. When beta-amylase breaks down starch, it removes two glucose units at a time, producing maltose. An example of this reaction is found in germinating seeds, which is why it was named after malt. Unlike sucrose, it is a reducing sugar.
Compound: Peroxyacetyl nitrate
SMILES: O=[N+](OOC(=O)C)[O-]
InChIKey: VGQXTTSVLMQFHM-UHFFFAOYSA-N
Synonyms: Peroxyacetyl nitrate, Peroxide, acetyl nitro, 2278-22-0, SQ8V0P4N89, DTXSID4062301, RefChem:171825, DTXCID1036751, 218-905-6, CCRIS 5298, METHYLCARBONYL PEROXYNITRATE, acetyl peroxynitrate, Acetyl nitroperoxide, EINECS 218-905-6, BRN 1906650, ACETYL PERNITRATE, Nitric acid, anhydride with peroxyacetic acid, CH3C(O)OONO2, UNII-SQ8V0P4N89, 1-(Nitroperoxy)ethan-1-one, PAN (OXIDIZING AGENT), SCHEMBL442202, HSDB 7552, VGQXTTSVLMQFHM-UHFFFAOYSA-N, PEROXYACETYL NITRATE [HSDB], ETHANONE, 1-(NITRODIOXY)-, NS00027258, PEROXYACETIC ACID, ANHYDRIDE WITH HNO3, Q3342203, NITRIC ACID, ANHYDRIDE WITH ETHANEPEROXOIC ACID
Theoretical properties:
molecular_formula: C2H3NO5
molecular_weight: 121.05 g/mol
exact_mass: 121.00112220 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 81.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Unstable gas
color: Unstable gas
boiling_point: 106 °C
vapor_pressure: 29.2 mm Hg at 25 °C
Descriptions:
wikipedia: Peroxyacetyl nitrate is a peroxyacyl nitrate. It is a secondary pollutant present in photochemical smog and PAN concentrations can be sensitive to precursor emissions. It is thermally unstable and decomposes into peroxyethanoyl radicals and nitrogen dioxide gas. It is a lachrymatory substance, meaning that it irritates the lungs and eyes.
Peroxyacetyl nitrate, or PAN, is an oxidant that is more stable than ozone. Hence, it is more capable of long-range transport than ozone. It serves as a carrier for oxides of nitrogen (NOx) into rural regions and causes ozone formation in the global troposphere.
SMILES: O=C(O[C@@H]1[C@]23[C@H]([C@]([C@]45O[C@]4([C@@H]6[C@@]7(O)C=CO[C@H]7O[C@H]5C6)C)([C@H](O)[C@H]8[C@H]2[C@](C(=O)OC)(CO8)[C@@H](C1)OC(=O)C)C)[C@@](O)(C(=O)OC)OC3)/C(=C/C)/C
InChIKey: FTNJWQUOZFUQQJ-NDAWSKJSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the family of azadirachtins that is isolated from the neem tree (<em>Azadirachta indica</em>).
chembl: AZADIRACTIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)/C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)/C)/C
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A retinoic acid that is <i>all</i>-<i>trans</i>-retinoic acid in which the double bond which is α,β- to the carboxy group is isomerised to <i>Z</i> configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases.
chembl: ISOTRETINOIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Nitroxyl
SMILES: O=[N]
InChIKey: MWUXSHHQAYIFBG-UHFFFAOYSA-N
Synonyms: Nitroxyl, Nitrosyl hydride, azanone, oxidanimine, Nitroxide radical, 14332-28-6, GFQ4MMS07W, J985.316B, CHEBI:84879, HNO compound, RefChem:166163, HNO, Nitronous oxide, OXOAMINE, Stickmonoxyd [German], HYDROGEN NITROXIDE, Oxyde nitrique [French], UNII-GFQ4MMS07W, Bioxyde d'azote [French], RCRA waste no. P076, 1-AZA-2-OXAETHENE, iminoether, ketoamine, mononitroxyl, imino ether, imino-ether, ODUCDPQEXGNKDN-UHFFFAOYSA-N, DTXSID901361717, 6,9-imino ether, Nitric-15N oxide, EINECS 233-271-0, Nitric oxide 10% by volume or more, UN1660, nitric oxide (radical), Nitric oxide, compressed, UNII-31C4KY9ESH, NITROSYL, OF ANGELI, Nitrosyl hydride ((NO)H), SCHEMBL2771, SCHEMBL7560, HYDROGEN NITRIDE OXIDE, CHEMBL1234765, c1579, HYDROGEN NITRIDE OXIDE (HNO), NS00076174, C20937, Q207843, Nitric oxide, compressed [UN1660]  [Poison gas], Q2919470
Theoretical properties:
molecular_formula: HNO
molecular_weight: 31.014 g/mol
exact_mass: 31.005813655 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 2
topological_polar_surface_area: 40.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nitroxyl is a nitrogen oxoacid consisting of an oxygen atom double-bonded to an NH group.
chebi: A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom.
chembl: NITRIC OXIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Nitroxyl (common name) or azanone (IUPAC name) is the chemical compound HNO. It is well known in the gas phase. Nitroxyl can be formed as a short-lived intermediate in solution. Its conjugate base, NO−, the nitroxide anion, is the reduced form of nitric oxide (NO) and is isoelectronic with dioxygen. The bond dissociation energy of H−NO is 49.5 kcal/mol (207 kJ/mol), which is unusually weak for a bond to the hydrogen atom.
Compound: NITROUS ACID
SMILES: O=N[O]
InChIKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N
Synonyms: NITROUS ACID, Nitrosyl hydroxide, 7782-77-6, HNO2, Kyselina dusite, dioxonitric acid, hydroxidooxidonitrogen, Acid, Nitrous, T2I5UM75DN, CHEBI:25567, hydrogen dioxonitrate(1-), DTXSID7064813, (NO(OH)), [NO(OH)], RefChem:6071, DTXCID4048014, 231-963-7, HONO, Kyselina dusite [Czech], EINECS 231-963-7, UNII-T2I5UM75DN, HSDB 7801, Nitrogen dioxide ion, Nitrous acid, trans, Nitrogen peroxide ion, NITROUS ACID [MI], SCHEMBL1057, SCHEMBL9214, SCHEMBL9215, SCHEMBL809291, CHEMBL1161681, BLNWTAHYTCHDJH-UHFFFAOYSA-N, BDBM50147619, DB09112, DB-255799, NS00076377, C00088, Q207895, Q211891
Theoretical properties:
molecular_formula: HNO2
molecular_weight: 47.014 g/mol
exact_mass: 47.000728275 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 820g/L
Descriptions:
pubchem: Nitrous acid is a nitrogen oxoacid. It is a conjugate acid of a nitrite.
wikipedia: Nitrous acid (molecular formula HNO2) is a weak and monoprotic acid known only in solution, in the gas phase, and in the form of nitrite (NO−2) salts. It was discovered by Carl Wilhelm Scheele, who called it "phlogisticated acid of niter". Nitrous acid is used to make diazonium salts from amines. The resulting diazonium salts are reagents in azo coupling reactions to give azo dyes.
Compound: NITROMETHANE
SMILES: O=[N+]([O-])C
InChIKey: LYGJENNIWJXYER-UHFFFAOYSA-N
Synonyms: NITROMETHANE, 75-52-5, Nitrocarbol, Methane, nitro-, Nitrometan, DTXSID2020977, RU5WG8C3F4, NSC-428, DTXCID40977, NSC428, CHEBI:77701, RefChem:6070, 200-876-6, CH3NO2, NITROMETHANE (15N), nitro methane, nitro-methane, NSC 428, MFCD00007400, 23717-53-5, MeNO2, Nitrometan [Polish], CCRIS 1205, HSDB 106, EINECS 200-876-6, UN1261, UNII-RU5WG8C3F4, nitrometane, Nitromethane-13c-d3,99 atom % 13c,99 a tom % d, AI3-00111, nitro- methane, Nitromethane, ACS, Nitro fuel (Salt/Mix), Nitromethane, 99.0%, NITROMETHANE [MI], Nitromethane, HPLC grade, Nitromethane [UN1261]  [Flammable liquid], SCHEMBL525, CH2NO2, NO2CH3, EC 200-876-6, NITROMETHANE [HSDB], NITROMETHANE [IARC], WLN: WN1, SCHEMBL66324, NITROMETHANE [USP-RS], SCHEMBL119288, CHEMBL276924, SCHEMBL7312821, SCHEMBL8622641, SCHEMBL29437697, Nitromethane, analytical standard, Nitromethane, reagent grade, 96%, Nitromethane, for HPLC, >=96%, NAA03132, Tox21_200822, BR1297, Nitromethane, ACS reagent, >=95%, STL185630, AKOS009031372, UN 1261, CAS-75-52-5, NCGC00091494-01, NCGC00091494-02, NCGC00258376-01, BP-14099, InChI=1/CH3NO2/c1-2(3)4/h1H, Nitromethane, ReagentPlus(R), >=99.0%, Nitromethane, SAJ first grade, >=90.0%, N0019, N0209, N0239, NS00001985, C19275, Q407733, F1908-0092, Nitromethane, puriss., absolute, over molecular sieve (H2O <=0.01%), >=98.5% (GC)
Theoretical properties:
Physical properties:
Descriptions:
chebi: A primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 °C), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models.
chembl: NITROMETHANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitromethane, sometimes shortened to simply "nitro", is an organic compound with the chemical formula CH3NO2. It is the simplest organic nitro compound. It is a polar liquid commonly used as a solvent in a variety of industrial applications such as in extractions, as a reaction medium, and as a cleaning solvent. As an intermediate in organic synthesis, it is used widely in the manufacture of pesticides, explosives, fibers, and coatings.  Nitromethane is used as a fuel additive in various motorsports and hobbies, e.g.  Top Fuel drag racing and miniature internal combustion engines in radio control, control line and free flight model aircraft.
SMILES: O=C1OC(c2ccc(O)cc2)(c3ccc(O)cc3)c4c1cccc4
InChIKey: KJFMBFZCATUALV-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PHENOLPHTHALEIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C1c2c(O)ccc(c2C[C@@H]3C1=C(O)[C@]4(O)C(=O)C(=C(O)[C@H]([C@@H]4C3)N(C)C)C(=O)N)N(C)C
InChIKey: DYKFCLLONBREIL-KVUCHLLUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5.
chembl: MINOCYCLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C1N[C@@H](CC2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)[C@@H]([C@H]4CC)C)c(c3CCC(=O)O)C)/C(=C2C)CCC(=O)O)[C@@H]([C@H]1CC)C
InChIKey: DEEUSUJLZQQESV-BQUSTMGCSA-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.
Compound: [14C]metformin
SMILES: N=C(N(C)C)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Synonyms: [14C]metformin, [14C]-metformin, SCHEMBL8944, SCHEMBL8945, GTPL4503, GTPL4779, orb1298860, SCHEMBL9913821, SCHEMBL10276396, SCHEMBL10325534, SY046515, NS00000333, Q19484
Theoretical properties:
molecular_formula: C4H11N5
molecular_weight: 129.16 g/mol
exact_mass: 129.10144537 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 91.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 223 - 226 °C
Descriptions:
chebi: A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1.
chembl: METFORMIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Buformin (1-butylbiguanide) is an oral antidiabetic drug of the biguanide class, chemically related to metformin and phenformin. Buformin was marketed by German pharmaceutical company Grünenthal as Silubin.
SMILES: O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A long-chain fatty acid that is a C<small><sub>20</sub></small>, polyunsaturated fatty acid having four (<i>Z</i>)-double bonds at positions 5, 8, 11 and 14.
chembl: ARACHIDONIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.