JAZL/ChemGist-CHON huggingface dataset:
Compound: Cordycepin
SMILES: O1[C@@H](n2c3ncnc(c3nc2)N)[C@H](O)C[C@H]1CO
InChIKey: OFEZSBMBBKLLBJ-BAJZRUMYSA-N
Synonyms: Cordycepin, 3'-Deoxyadenosine, 73-03-0, Cordycepine, 9-Cordyceposidoadenine, ADENOSINE, 3'-DEOXY-, 9-(beta-D-3'-Deoxyribofuranosyl)adenine, GZ8VF4M2J8, DTXSID1041007, NSC-63984, NSC-401022, beta-D-erythro-Pentofuranoside, adenine-9 3-deoxy-, (2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-ol, CHEBI:29014, 9H-Purin-6-amine, 9-(3-deoxy-beta-D-erythro-pentofuranosyl)-, (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol, NSC627047, cordycepene, Kordicepin, 3-dAdenosine, RefChem:127992, DTXCID9021007, 200-791-4, 3'-dA-CE Phosphoramidite, NSC401022, NSC63984, MFCD00037998, 9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-, (2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol, CHEMBL305686, (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol, 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)ADENINE, 3AD, SMR000058644, CCRIS 3233, EINECS 200-791-4, UNII-GZ8VF4M2J8, NSC 401022, BRN 0035194, Cordycepin?, 3''-deoxyadenosine, 3'-deoxy-adenosine, 3'-Deoxy-D-adenosine, Cordycepin [WHO-DD], starbld0009677, CORDYCEPIN [MI], 2'-OH-3'-dA erythro, SCHEMBL98323, 4-26-00-03594 (Beilstein Handbook Reference), MLS001066343, MLS006012047, GTPL4630, orb1304761, orb3139597, SCHEMBL29391583, TCMDC-143080, HMS2234E22, HMS3413C16, HMS3677C16, Cordycepin, >=98.0% (HPLC), HY-N0262, Cordycepin, from Cordyceps militaris, BDBM50144950, MSK001550, PDSP1_001033, PDSP2_001017, s3610, 2'-Hydroxy-3'-deoxyadenosine erythro, AKOS015854875, AKOS015902254, CCG-266973, CS-W009017, DB12156, EBC-152142, ND02930, 9-(3-Deoxy-|A-D-ribofuranosyl)adenine, NCGC00092360-03, AC-22613, AS-11189, SY077107, 9-(beta-D-3''-Deoxyribofuranosyl)adenine, 3 inverted exclamation mark -Deoxyadenosine, NS00011700, Adenine-9,3-deoxy-b-D-erythro-pentofuranoside, C08431, EN300-7373269, F224600, 9-(3-DEOXY-.BETA.-D-RIBOFURANOSYL)ADENINE, Q2256677, BRD-K65428967-001-08-4, Z3041517973
Theoretical properties:
molecular_formula: C10H13N5O3
molecular_weight: 251.24 g/mol
exact_mass: 251.10183929 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cordycepin is a member of adenosines and a 3'-deoxyribonucleoside. It has a role as a nucleoside antibiotic and an antimetabolite.
chembl: CORDYCEPIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Cordycepin, or 3'-deoxyadenosine, is a derivative of the nucleoside adenosine, differing from the latter by the replacement of the hydroxy group in the 3' position with a hydrogen.  It was initially extracted from the fungus Cordyceps militaris, but can now be produced synthetically.
Compound: Barrelene
SMILES: C1=CC2C=CC1C=C2
InChIKey: RHCCUQVVABYRDN-UHFFFAOYSA-N
Synonyms: Barrelene, Bicyclo[2.2.2]octa-2,5,7-triene, 500-24-3, Bicyclo(2.2.2)octa-2,5,7-triene, UNII-2P5L4Z7K7I, 2P5L4Z7K7I, BARRELENE [MI], DTXSID80198171, RefChem:116580, DTXCID10120662, SCHEMBL497176, SCHEMBL834147, SCHEMBL5338497, Q653667
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:
wikipedia: Barrelene is a bicyclic organic compound with chemical formula C8H8 and systematic name bicyclo[2.2.2]octa-2,5,7-triene. First synthesized and described by Howard Zimmerman in 1960, the name derives from the resemblance to a barrel, with the staves being three ethylene units attached to two methine groups. It is the formal Diels–Alder adduct of benzene and acetylene. Due to its unusual molecular geometry, the compound is of considerable interest to theoretical chemists.
Iptycenes, with the alkene groups part of an arenes, are related compounds. It is also a starting material for many other organic compounds, such as semibullvalene.
Compound: trioxidane
SMILES: O(O)O
InChIKey: JSPLKZUTYZBBKA-UHFFFAOYSA-N
Synonyms: trioxidane, CHEBI:46736, DTXSID60932994, RefChem:1100483, DTXCID9077494, epoxy alcohol, ketoalcohol, oxoalcohol, HOOOH, SCHEMBL26889, SCHEMBL29369, 14699-99-1, SCHEMBL2338704, JSPLKZUTYZBBKA-UHFFFAOYSA-N, Q417642, Q27110056
Theoretical properties:
molecular_formula: H2O3
molecular_weight: 50.014 g/mol
exact_mass: 50.000393922 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
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:
Descriptions:
pubchem: Trioxidane is an inorganic hydroxy compound.
wikipedia: Trioxidane (systematically named dihydrogen trioxide,), also called hydrogen trioxide is an inorganic compound with the chemical formula H2O3 or O(OH)2 (can be also written as H[O]3H or [H(μ-O3)H]). It is one of the unstable hydrogen polyoxides.  In aqueous solutions, trioxidane decomposes to form water and singlet oxygen:

The reverse reaction, the addition of singlet oxygen to water, typically does not occur in part due to the scarcity of singlet oxygen. In biological systems, however, ozone is known to be generated from singlet oxygen, and the presumed mechanism is an antibody-catalyzed production of trioxidane from singlet oxygen.
Compound: 15673-81-1
SMILES: O=C(O)C(N)CCC(=O)[O-].[NH4+]
InChIKey: PHKGGXPMPXXISP-UHFFFAOYSA-N
Synonyms: 15673-81-1, azanium;4-amino-5-hydroxy-5-oxopentanoate
Theoretical properties:
molecular_formula: C5H12N2O4
molecular_weight: 164.16 g/mol
exact_mass: 164.07970687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Monoammonium glutamate is a compound with formula NH4C5H8NO4. It is an ammonium acid salt of glutamic acid.
It has the E number E624 and is used as a flavor enhancer.
SMILES: O=C(OCC)/C=C(/C=C/C=C(/C=C/c1c(c(c(OC)cc1C)C)C)\C)\C
InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ETRETINATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: ethinamate
SMILES: O=C(OC1(C#C)CCCCC1)N
InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
Synonyms: ethinamate, Valmid, Ethinamat, Valamin, Valmidate, Volamin, Etinamate, 1-Ethynylcyclohexyl carbamate, Valaminetten, 1-Ethynylcyclohexanol carbamate, Etinamato, USAF EL-42, Ethinamatum, Valaminetta, 126-52-3, 1-Ethinylcyclohexyl carbamate, Cyclohexanol, 1-ethynyl-, carbamate, Aethinyl-cyclohexyl-carbamat, Ethynylcyclohexyl carbamate, 1-Ethinylcyclohexyl carbonate, NSC-11538, IAN371PP48, CHEBI:4884, DTXSID7023013, valamid, 1-ethynylcyclohexylcarbamate, ((1-ethynylcyclohexyl)oxy)methanimidic acid, [(1-ethynylcyclohexyl)oxy]methanimidic acid, RefChem:55156, DTXCID803013, 204-789-4, Valamina, Valaminettae, Ethinimate, Carbamic acid, 1-ethynylcyclohexyl ester, Carbamate de L'ethinylcyclohexanol, NSC 11538, Cyclohexanol, 1-ethynyl-, 1-carbamate, Cyclohexanol, carbamate, Ethinamatum [INN-Latin], Etinamato [INN-Spanish], WLN: L6TJ AOVZ A1UU1, Ethinamate (1.0mg/ml in Acetonitrile), Aethinyl-cyclohexyl-carbamat [German], Valmid (TN), HSDB 3325, Carbamate de l'ethinylcyclohexanol [French], Ethinamate (JAN/INN), EINECS 204-789-4, BRN 1946056, UNII-IAN371PP48, DEA No. 2545, Ethinamate [USP:INN:BAN:JAN], ETHINAMATE [MI], ETHINAMATE [INN], ETHINAMATE [JAN], ETHINAMATE [HSDB], ETHINAMATE [VANDF], ETHINAMATE [MART.], CHEMBL1576, ETHINAMATE [WHO-DD], SCHEMBL44635, Ethinamate, analytical standard, GTPL7325, ETHINAMATE [ORANGE BOOK], NSC11538, NSC30282, NSC31618, NSC-30282, NSC-31618, NSC524623, Ethinamate (1 mg/mL in Acetonitrile), CS-6642, DB01031, NSC-524623, HY-101584, NS00024040, C07832, D00703, Q410225
Theoretical properties:
molecular_formula: C9H13NO2
molecular_weight: 167.20 g/mol
exact_mass: 167.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: NEEDLES FROM CYCLOHEXANE
color: NEEDLES FROM CYCLOHEXANE
odor: ESSENTIALLY ODORLESS
melting_point: 94-96
Descriptions:
pubchem: Ethinamate is a carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has a role as a sedative. It is a carbamate ester and a terminal acetylenic compound.
chebi: A carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia.
chembl: ETHINAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Ethinamate, marketed as Valmid in the United States and Valamin in Australia, is a central nervous system depressant of the carbamate drug class. It was formerly prescribed as a hypnotic for the short-term treatment of insomnia. The drug has a rapid onset of action, a short elimination half-life of around 2.5 hours, and a correspondingly brief duration of effect. Prolonged use leads to drug tolerance, drug dependence, and diminished efficacy after seven days of continuous use.
Compound: Hexanitrohexaazaisowurtzitane
SMILES: O=[N+]([O-])N1C2N([N+](=O)[O-])C3N(C2N([N+](=O)[O-])C4C1N([N+](=O)[O-])C3N4[N+](=O)[O-])[N+](=O)[O-]
InChIKey: NDYLCHGXSQOGMS-UHFFFAOYSA-N
Synonyms: Hexanitrohexaazaisowurtzitane, CL-20, 135285-90-4, RX 39AB, RX 39AC, LX 19, UNII-RQM82X0CL7, RQM82X0CL7, CHEBI:77327, DTXSID90873482, 1,3,4,7,8,10-hexanitrooctahydro-1H-5,2,6-(epiminomethanetriylimino)imidazo[4,5-b]pyrazine, 5,2,6-(Iminomethenimino)-1H-imidazo(4,5-b)pyrazine, octahydro-1,3,4,7,8,10-hexanitro-, 5,2,6-(Iminomethenimino)-1H-imidazo[4,5-b]pyrazine, octahydro-1,3,4,7,8,10-hexanitro-, HEXANITROHEXAAZAISOWURTZITANE [MI], RX-39AB, RX-39AC, LX-19, 1,3,4,7,8,10-hexanitrooctahydro-1H-5,2,6-(epiminomethanetriylimino)imidazo(4,5-b)pyrazine, RefChem:146169, DTXCID101011730, 603-913-8, Hexanitrohexaazaisowurzitane, HNIW, Octahydro-1,3,4,7,8,10-hexanitro-5,2,6-(iminomethenimino)-1H-imidazo(4,5-b)pyrazine, SCHEMBL272402, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane, Q413926, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaaza-tetracyclo-[5.5.0.05,9.03,11]-dodecane
Theoretical properties:
molecular_formula: C6H6N12O12
molecular_weight: 438.19 g/mol
exact_mass: 438.02281367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 0
heavy_atom_count: 30
topological_polar_surface_area: 294 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: CL-20 is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a polycyclic cage and a N-nitro compound.
chebi: A polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups.
wikipedia: Hexanitrohexaazaisowurtzitane, also called HNIW and CL-20, is a polycyclic nitroamine explosive with the formula C6H6N12O12. It has a better oxidizer-to-fuel ratio than conventional HMX or RDX. It releases 20% more energy than traditional HMX-based propellants.
Compound: MLS000028701
SMILES: O=C1C=C[C@@]2(O[C@H]2[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CC=O)O[C@@H]3O[C@@H](C[C@@H]([C@H]3O)N(C)C)C)C)O)CC)C)C
InChIKey: IUPCWCLVECYZRV-KKFOQTHKSA-N
Synonyms: MLS000028701, CHEMBL2373661, SMR000058888
Theoretical properties:
molecular_formula: C31H51NO9
molecular_weight: 581.7 g/mol
exact_mass: 581.35638220 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 6
heavy_atom_count: 41
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrolide antibiotic with activity against <em>Neisseria gonorrhoeae</em>, <em>Chlamydia trachomatis</em>, <em>Ureaplasma urealyticum</em> and <em>Mycoplasma hominis</em>.
Compound: Amylmetacresol
SMILES: Oc1c(ccc(c1)C)CCCCC
InChIKey: CKGWFZQGEQJZIL-UHFFFAOYSA-N
Synonyms: Amylmetacresol, 5-Methyl-2-pentylphenol, 1300-94-3, 6-Pentyl-m-cresol, 6-Amyl-m-cresol, Phenol, 5-methyl-2-pentyl-, 6-n-Amyl-m-cresol, amylmetacresolum, 6-n-Pentyl-m-cresol, Amilmetacresol, Amyl metacresol, DTXSID8046791, 05W904P57F, DTXCID6026791, CHEBI:48213, amilmetacresolo, Throaties, RefChem:112402, 215-094-0, 5-methyl-2-n-pentylphenol, 2-Amyl-5-methylphenol, MFCD00127710, NCGC00180998-01, Amilmetacresol [Spanish], Amylmetacresolum [Latin], Amylmetacresol [INN:BAN], Amylmetacresol; 5-Methyl-2-pentylphenol, BRN 2440952, m-Cresol, 6-pentyl-, EINECS 215-094-0, UNII-05W904P57F, Amylmetacresol CRS, Amylmetacresol (Standard), Amylmetacresol 100 microg/mL in Acetonitrile, AMYLMETACRESOL [INN], 3-06-00-02005 (Beilstein Handbook Reference), AMYLMETACRESOL [VANDF], SCHEMBL302197, AMYLMETACRESOL [MART.], orb1302761, AMYL METACRESOL [VANDF], AMYLMETACRESOL [WHO-DD], CHEMBL1512677, SCHEMBL29897625, CKGWFZQGEQJZIL-UHFFFAOYSA-N, 6-N-AMYL-M-CRESOL [MI], HMS5085K08, AMYLMETACRESOL [EP IMPURITY], Tox21_112651, AMYLMETACRESOL [EP MONOGRAPH], EBC-26137, MSK159102, s6173, STL453583, AKOS015912095, DB13908, HY-121527R, DA-70827, DS-15450, SY051222, CAS-1300-94-3, DB-242465, HY-121527, A2710, Amylmetacresol for peak identification A CRS, CS-0082471, NS00002980, SBI-0654201.0001, EN300-7404783, F329230, SR-01000944860, Q1946346, SR-01000944860-1
Theoretical properties:
molecular_formula: C12H18O
molecular_weight: 178.27 g/mol
exact_mass: 178.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: not soluble
Descriptions:
pubchem: Amylmetacresol is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It is functionally related to a m-cresol.
chebi: A phenol having the structure of <em>m</em>-cresol substituted at the 6-position with an amyl group.
chembl: AMYLMETACRESOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amylmetacresol (AMC) is an antiseptic used to treat infections of the mouth and throat. It is used as an active pharmaceutical ingredient in Strepsils, Cēpacol, Gorpils, Cofsils and Lorsept throat lozenges, typically in combination with dichlorobenzyl alcohol, another antiseptic.
Compound: SCHEMBL138938
SMILES: O=C1C(O)CC2CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]4([C@H]3CC[C@]4(O)CC)C
InChIKey: QPLFSAZMHUAMKE-FOCOMJRBSA-N
Synonyms: SCHEMBL138938
Theoretical properties:
molecular_formula: C21H34O3
molecular_weight: 334.5 g/mol
exact_mass: 334.25079494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: HYPOGLYCIN
SMILES: O=C(O)[C@@H](N)C[C@@H]1C(=C)C1
InChIKey: OOJZCXFXPZGUBJ-RITPCOANSA-N
Synonyms: HYPOGLYCIN, 2-Methylenecyclopropanealanine, Hypoglycine A, (2S)-2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoic acid, Cyclopropanealanine, 2-methylene-, Cyclopropanealanine, 2-methylene, L-, 2-Amino-4,5-methylenehex-5-enoic acid, 2-Methylenecyclopropanylalanine, beta-(Methylenecyclopropyl)alanine, 7GB7U7M282, alpha-Aminomethylenecyclopropanepropionic acid, DTXSID70878975, alpha-Amino-2-methylenecyclopropanepropanoic acid, alpha-Amino-2-methylenecyclopropanepropionic acid, Cyclopropanepropanoic acid, alpha-amino-2-methylene-, L-alpha-Amino-beta-methylenecyclopropanepropionic acid, NSC-303803, alpha-Amino-beta-(2-methylenecyclopropyl)propionic acid, Cyclopropanepropionic acid, alpha-amino-2-methylene-, L-(+)-, (2S)-2-amino-3-((1R)-2-methylidenecyclopropyl)propanoic acid, RefChem:789616, DTXCID301016998, 2-azaniumyl-3-(2-methylidenecyclopropyl)propanoate, (2S)-2-azaniumyl-3-((1R)-2-methylidenecyclopropyl)propanoate, (2S,4R)-Hypoglycin A, S-Hypoglycine A, 85per cent, (S)-2-Amino-3-((R)-2-methylenecyclopropyl)propanoic acid, NSC 303803, S-Hypoglycine A, (S)-Hypoglycine A, 85%, UNII-7GB7U7M282, HSDB 3496, beta-(Methylenecyclopropyl)alanine (VAN), Hypoglycine A (85%), HYPOGLYCIN [HSDB], HYPOGLYCINE A [MI], SCHEMBL476273, Cyclopropanepropionic acid, .alpha.-amino-2-methylene-, L-(+)-, CHEMBL1615355, Cyclopropanepropanoic acid, .alpha.-amino-2-methylene-, (.alpha.S,1R)-, CHEBI:195718, HYPOGLYCIN A, (2S,4R)-, MSK165589, AKOS006341731, FH176074, CS-0231163, 3-[(1R)-2-Methylidenecyclopropyl]-L-alanine, EN300-1072865, Q418173, (S)-2-Amino-3-((R)-2-methylenecyclopropyl)propanoicacid, .ALPHA.-AMINO-2-METHYLENECYCLOPROPANEPROPANOIC ACID, (.ALPHA.S,1R)-.ALPHA.-AMINO-2-METHYLENECYCLOPROPANEPROPANOIC ACID, CYCLOPROPANEPROPANOIC ACID, .ALPHA.-AMINO-2-METHYLENE-, (S-(R*,S*))-
Theoretical properties:
molecular_formula: C7H11NO2
molecular_weight: 141.17 g/mol
exact_mass: 141.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow plates from methanol + water
color: Yellow plates from methanol + water
melting_point: 280-284 °C
Descriptions:
pubchem: Hypoglycin is a L-alpha-amino acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
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.
Compound: Semicarbazide
SMILES: O=C(NN)N
InChIKey: DUIOPKIIICUYRZ-UHFFFAOYSA-N
Synonyms: Semicarbazide, HYDRAZINECARBOXAMIDE, Aminourea, 57-56-7, Carbamylhydrazine, Carbazamide, Semikarbazid, Aminomocovina, Carbamoylhydrazine, Carbamic acid, hydrazide, 37QUC23K2X, DTXSID7043823, CHEBI:28306, RefChem:182342, DTXCID5023823, 200-339-6, Urea, amino-, Aminoharnstoff, Hydrazine, carbamoyl-, Carbamidsaeurehydrazid, CHEMBL903, Semikarbazid [Czech], Aminomocovina [Czech], isosemicarbazide, EINECS 200-339-6, BRN 0506319, UNII-37QUC23K2X, amino-urea, carbamic acid hydrazide, Lamotrigine Impurity 12, Lopac-S-2201, Lopac0_001096, SCHEMBL15393, 4-03-00-00177 (Beilstein Handbook Reference), SCHEMBL564178, SCHEMBL645588, SCHEMBL2550979, SCHEMBL2960541, SCHEMBL11039602, SCHEMBL30527941, SCHEMBL31532162, Semicarbazide, 6 wt% on Silica gel, BBL012207, BDBM50108606, EBC-44092, MFCD00042824, STL163549, AKOS005716900, Semicarbazide - 6 wt% on Silica gel, CCG-205173, SB86096, SDCCGSBI-0051066.P002, NCGC00015934-01, NCGC00015934-02, NCGC00015934-03, NCGC00015934-04, NCGC00015934-05, NCGC00015934-06, NCGC00091589-02, FS143227, Semicarbazide, 6 wt. % (on silica gel), NS00100164, C02077, D95915, Q417535
Theoretical properties:
molecular_formula: CH5N3O
molecular_weight: 75.07 g/mol
exact_mass: 75.043261792 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 81.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Semicarbazide is a monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is a monocarboxylic acid amide, a carbohydrazide, a member of ureas and a one-carbon compound.
chebi: A monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine.
chembl: HYDRAZINECARBOXAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Semicarbazide is the chemical compound with the formula OC(NH2)(N2H3). It is a water-soluble white solid. It is a derivative of urea.
Compound: ethylazanium;nitrate
SMILES: O=[N+]([O-])[O-].[NH3+]CC
InChIKey: AHRQMWOXLCFNAV-UHFFFAOYSA-O
Synonyms: ethylazanium;nitrate, EAN, Q3300393
Theoretical properties:
molecular_formula: C2H8N2O3
molecular_weight: 108.10 g/mol
exact_mass: 108.05349212 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 90.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
pubchem: Ethylammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12C). It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate and an ethylaminium.
chebi: An organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12°C).
SMILES: O=C1O[C@@H]2C=C(CCC=C(C[C@@H]([C@H]2C1=C)OC(=O)C(=C)[C@@H](O)CO)C)CO
InChIKey: ZTDFZLVUIVPZDU-WNRNVDISSA-N
Theoretical properties:
molecular_formula: C20H26O7
molecular_weight: 378.4 g/mol
exact_mass: 378.16785316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: