JAZL/ChemGist-CHON huggingface dataset:
Compound: quassin
SMILES: O=C1C(OC)=C[C@@H](C)[C@H]2[C@]1([C@H]3C(=O)C(OC)=C(C)[C@H]4[C@@]3([C@H](OC(=O)C4)C2)C)C
InChIKey: IOSXSVZRTUWBHC-LBTVDEKVSA-N
Synonyms: quassin, 76-78-8, (+)-Quassin, QP1YAK6QGK, DTXSID30878613, NSC-36342, (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione, Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-, (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadeca-4,14-diene-3,11,16-trione, RefChem:178048, DTXCID701016657, 200-985-9, Quassine, Quassin (~90%), Quassin (>95%), Quassin (Mixture of Quassin, Isoquassin and Neoquassin), (3AS,6aR,7aS,8S,11aS,11bS,11cS)-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-2,10-dimethoxy-3,8,11a,11c-tetramethyldibenzo(de,g)chromene-1,5,11-trione, SR-05000002312, UNII-QP1YAK6QGK, NSC36342, EINECS 200-985-9, Quassin (Standard), NSC 36342, Quassin - 92%, Quassin - 98%, QUASSIN [MI], SCHEMBL140454, CHEBI:8692, CHEMBL517016, orb1684286, orb3140225, dimethoxy(tetramethyl)[?]trione, HY-N1581R, IOSXSVZRTUWBHC-LBTVDEKVSA-N, HY-N1581, AKOS032948714, CCG-208319, EBC-618481, LMPR0106110002, FQ143433, MS-26447, XQ161591, CS-0017129, NS00009926, C08778, E88800, Q2079986, SR-05000002312-2, SR-05000002312-3, (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-4,14-diene-3,11,16-trione
Theoretical properties:
molecular_formula: C22H28O6
molecular_weight: 388.5 g/mol
exact_mass: 388.18858861 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 28
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quassin is a triterpenoid.
chembl: QUASSIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Quassin is a white, bitter, crystalline substance that is the prototypical example of the family of quassinoids. It can be extracted from the quassia tree, from which it gets its name.  It was first isolated in 1937, and its chemical structure was elucidated in 1961. 
It is one of the most bitter substances found in nature, with a bitter threshold of 0.08 ppm and it is 50 times more bitter than quinine.
Extracts of the bitterwood tree (Quassia amara) containing quassin are used as additives in soft drinks.
Although its skeleton possesses 20 carbon atoms, quassin is not a diterpene but rather a triterpene lactone, which derives from euphol by loss of 10 carbon atoms including C4.
Compound: dehydroalanine
SMILES: O=C(O)C(N)=C
InChIKey: UQBOJOOOTLPNST-UHFFFAOYSA-N
Synonyms: dehydroalanine, 1948-56-7, 2,3-DIDEHYDROALANINE, aminoacrylic acid, 2-Propenoic acid, 2-amino-, 98RA387EKY, DTXSID90173131, RefChem:919767, DTXCID5095622, 2-aminoacrylic acid, 2-aminoprop-2-enoic acid, 2-Propenoic acid,2-amino-, 2-AMINO-ACRYLIC ACID, UNII-98RA387EKY, a-b-di-dehydroalanine, 2-ammonioprop-2-enoate, ALANINE, DEHYDRO-, alpha-beta-di-dehydroalanine, SCHEMBL124640, ACRYLIC ACID, 2-AMINO-, CHEBI:17123, CHEBI:76565, .ALPHA.-AMINOACRYLIC ACID, (alpha)-(beta)-di-dehydroalanine, 2-AMINO-2-PROPENOIC ACID, UQBOJOOOTLPNST-UHFFFAOYSA-N, BAA94856, MFCD19203899, AKOS006342070, DB02688, .ALPHA.,.BETA.-DIDEHYDROALANINE, PD007760, SY484533, NS00073201, C02218, Q1183089
Theoretical properties:
molecular_formula: C3H5NO2
molecular_weight: 87.08 g/mol
exact_mass: 87.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-aminoacrylic acid is a 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3. It has a role as an alkylating agent, a mouse metabolite and a human metabolite. It is a 2,3-dehydroamino acid, an enamine, an alpha,beta-unsaturated monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-aminoacrylate. It is a tautomer of a 2-iminiopropionate, a 2-ammonioprop-2-enoate and a 2-iminopropionic acid.
chebi: A 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3.
wikipedia: Dehydroalanine is an organic compound with the formula CH2=CH(NH2)CO2H.  It does not exist in its free form, but it occurs naturally as a residue found in peptides of microbial origin.  Unlike most amino acid residues, it has an unsaturated backbone.
Compound: 1-Ethyl-1-nitrosourea
SMILES: O=NN(C(=O)N)CC
InChIKey: FUSGACRLAFQQRL-UHFFFAOYSA-N
Synonyms: 1-Ethyl-1-nitrosourea, 759-73-9, N-Ethyl-N-nitrosourea, N-NITROSO-N-ETHYLUREA, Ethylnitrosourea, Ethyl nitrosourea, N-Ethylnitrosourea, Nitrosoethylurea, N-Ethyl-N-nitroso-urea, Aethylnitroso-harnstoff, Aenh, Urea, 1-ethyl-1-nitroso-, NSC 45403, N-Ethyl-N-nitroso carbamide, N-Nitrosoethylurea, NE-Urea, N-Ethyl-N-nitosourea, Carbamide, N-ethyl-N-nitroso-, 1-Ethyl-1-nitrosomocovina, DTXSID8020593, NSC-45403, P8M1T4190R, DTXCID20593, CHEBI:23995, NSC45403, N Ethyl N nitrosourea, RefChem:388962, 212-072-2, Urea, N-ethyl-N-nitroso-, ENU, RCRA waste number U176, 1-ethyl-1-nitroso-urea, N-Nitroso-N-ethyl Urea, Contains 40% water, 1.8 % AcOH, 1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine, AENH [German], ANH [German], CAS-759-73-9, CCRIS 302, Aethylnitroso-harnstoff [German], HSDB 5111, 1-Ethyl-1-nitrosomocovina [Czech], EINECS 212-072-2, RCRA waste no. U176, BRN 1761174, N-Nitroso-N-ethyl Urea (Contains 40% water, 1.8 % AcOH), UNII-P8M1T4190R, WLN: ZVN2&NO, SCHEMBL77485, 3-04-00-00233 (Beilstein Handbook Reference), CHEMBL167667, orb2814165, SCHEMBL27712707, ETHYL-1-NITROSOUREA, 1-, N-ETHYL-N-NITROSOUREA [MI], N-Nitroso-N-ethylurea, ISOPAC(R), Tox21_202151, Tox21_302749, EBC-53068, MFCD00053635, N-Nitroso-N-ethylurea, Bulk package, N-ETHYL-N-NITROSOUREA [IARC], N-NITROSO-N-ETHYLUREA [HSDB], AKOS006274354, HY-W019815, NCGC00090828-01, NCGC00090828-02, NCGC00256468-01, NCGC00259700-01, DB-221694, 1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine #, NS00022760, C19178, EN300-206286, G29190, Q287629, Z1198149309, N-Nitroso-N-ethyl Urea, Contains 40per cent water, 1.8 per cent AcOH
Theoretical properties:
molecular_formula: C3H7N3O2
molecular_weight: 117.11 g/mol
exact_mass: 117.053826475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 75.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Very pale pink crystalline solid
color: Very pale pink crystalline solid
melting_point: 217 to 219 °F (decomposes) (NTP, 1992)
solubility: 10 to 50 mg/mL at 70 °F (NTP, 1992)
vapor_pressure: 0.01 [mmHg]
Descriptions:
pubchem: N-Nitroso-N-ethylurea can cause cancer according to an independent committee of scientific and health experts.
chebi: A member of the class of <em>N</em>-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups.
chembl: ETHYL NITROSOUREA is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: ENU, also known as N-ethyl-N-nitrosourea (chemical formula C3H7N3O2), is a highly potent mutagen. For a given gene in mice, ENU can induce 1 new mutation in every 700 loci. It is also toxic at high doses.
The chemical is an alkylating agent, and acts by transferring the ethyl group of ENU to nucleobases (usually thymine) in nucleic acids. Its main targets are the spermatogonial stem cells, from which mature sperm are derived.
Compound: Cyanoacetylene
SMILES: N#CC#C
InChIKey: LNDJVIYUJOJFSO-UHFFFAOYSA-N
Synonyms: Cyanoacetylene, 2-Propynenitrile, 1070-71-9, Propynenitrile, 0TF7QM91EF, RefChem:129044, PROPIOLONITRILE, prop-2-ynenitrile, Cyanaethylene, Monocyanoacetylene, Cyanaethylene [French], UNII-0TF7QM91EF, HC.$.CCN, SCHEMBL82434, SCHEMBL840623, DTXSID40147867, AKOS006278721, DB-050530, EN300-6764770, Q867172
Theoretical properties:
molecular_formula: C3HN
molecular_weight: 51.05 g/mol
exact_mass: 51.010899036 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyanoacetylene is an organic compound with the formula C3HN or H−C≡C−C≡N. It is the simplest cyanopolyyne. Cyanoacetylene has been detected by spectroscopic methods in interstellar clouds, in the coma of comet Hale–Bopp and in the atmosphere of Saturn's moon Titan, where it sometimes forms expansive fog-like clouds.
Cyanoacetylene is one of the molecules that was produced in the Miller–Urey experiment.

H−C≡C−H + H−C≡N → H−C≡C−C≡N + H2
Nickel carbonyl catalyzes cyanoacetylene carboalkoxylation to cyanoacrylate esters.
Compound: 1,3-Dimethylindole
SMILES: n1(c2c(cccc2)c(c1)C)C
InChIKey: NAPPMSNSLWACIV-UHFFFAOYSA-N
Synonyms: 1,3-Dimethylindole, 875-30-9, Indole, 1,3-dimethyl-, 1H-Indole, 1,3-dimethyl-, UNII-NT347J42P8, NT347J42P8, NSC 6231, NSC-6231, EINECS 212-872-1, DTXSID80236360, RefChem:72738, Indole, 1,3-dimethyl-(8CI), DTXCID80158851, 1H-Indole, 1,3-dimethyl-(9CI), 212-872-1, NAPPMSNSLWACIV-UHFFFAOYSA-N, 1,3-Dimethyl-1H-indole, MFCD00030239, N-Methylscatole, AKOS BC-1858, 1-Methylskatole, NSC6231, 1,3-dimethyl-1h indole, 1,3-Dimethyl-1H-indole #, SCHEMBL146530, SCHEMBL315328, orb3023344, SCHEMBL2075131, SCHEMBL2596719, SCHEMBL3483335, SCHEMBL17673493, SCHEMBL27324374, SCHEMBL29473770, AKOS004118415, AS-56995, DB-354182, CS-0147139, NS00022858, D70578, F438201, Q27285040
Theoretical properties:
molecular_formula: C10H11N
molecular_weight: 145.20 g/mol
exact_mass: 145.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 4.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,5-DDM-DOM, also known as 2-O-,5-O-didesmethyl-DOM or as 2,5-dihydroxy-4-methylamphetamine, is a neurotoxin of the phenethylamine and amphetamine families related to the DOx psychedelic DOM (2,5-dimethoxy-4-methylamphetamine; STP). It is a metabolite of DOM formed by O-desmethylation, with 2-DM-DOM and 5-DM-DOM serving as metabolic intermediates. DOM might produce neurotoxicity via metabolism into 2,5-DDM-DOM followed by subsequent transformation.
Compound: 87-79-6
SMILES: O=C([C@@H](O)[C@H](O)[C@@H](O)CO)CO
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
Synonyms: 87-79-6, L-(-)-Sorbose, (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one, DTXSID1048704, DTXCID8028630, GlyTouCan:G96062UJ, RefChem:1048327, G96062UJ, L(-)-Sorbose, Sorbinose, Esorben, Sorbin, keto-L-sorbose, L-Sorbinose, L-xylo-2-Hexulose, MFCD00151097, L-1,3,4,5,6-Pentahydroxyhexan-2-one, NV2001607Y, NSC 97195, CAS-87-79-6, HSDB 780, Sorbose, L- (VAN), EINECS 201-771-8, AI3-19425, L-1,2,3,4,5,6-Pentahydroxyhexan-2-one, NSC-97195, UNII-NV2001607Y, NCGC00166302-01, Sol, L(-)Sorbose, L-xylo-hex-2-ulose, SORBOSE [HSDB], SORBOSE [MI], SCHEMBL32845, orb1304781, orb3026130, CHEMBL1615232, CHEBI:13172, MSK3211, Tox21_113100, s5338, AKOS016843833, Tox21_113100_1, CCG-266425, CS-W020980, EBC-152237, HY-W040240, MS05200, NCGC00344523-01, AS-35336, NS00078823, EN300-658719, F240990, Q378611, Z1255399223, L-(-)-Sorbose, for biotechnological purposes, >=98.0% (sum of enantiomers, HPLC), 7270-77-1
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Keto-L-sorbose is a L-sorbose. It is an enantiomer of a keto-D-sorbose.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: In 79 AD, Mount Vesuvius, a stratovolcano located in the modern-day region of Campania, Italy, erupted, causing one of the deadliest eruptions in history. Vesuvius violently ejected a cloud of super-heated tephra and gases to a height of 33 km (21 mi), ejecting molten rock, pulverized pumice and hot ash at 1.5 million tons per second, ultimately releasing 100,000 times the thermal energy of the atomic bombings of Hiroshima and Nagasaki. The event gives its name to the Vesuvian type of volcanic eruption, characterised by columns of hot gases and ash reaching the stratosphere, although the event also included pyroclastic flows associated with Peléan eruptions.
The event destroyed several Roman towns and settlements in the area. Pompeii and Herculaneum, obliterated and buried underneath massive pyroclastic surges and ashfall deposits, are the most famous examples. Archaeological excavations have revealed much of the towns and the lives of the inhabitants, leading to the area becoming Vesuvius National Park and a UNESCO World Heritage Site.
The total population of both cities was over 20,000. The remains of over 1,500 people have been found at Pompeii and Herculaneum. The total death toll from the eruption remains unknown.
A detailed firsthand account of the eruption is preserved in two letters of Pliny the Younger, who personally witnessed the event from the town of Misenum.
Compound: Pyridinium
SMILES: [nH+]1ccccc1
InChIKey: JUJWROOIHBZHMG-UHFFFAOYSA-O
Synonyms: Pyridinium, 16969-45-2, DTXSID20407294, RefChem:1097314, DTXCID70358146, pyridin-1-ium, Pyridinium ion, Pyridine ion, Pyridinium cation, Pyridine, conjugate acid, Pyridinium(1+), Monoprotonated pyridine, RNZ2DM8Q8K, Pyridine conjugate monoacid, Pyridine, conjugate acid (1:1), UNII-RNZ2DM8Q8K, Azoniabenzene, SCHEMBL34257, SCHEMBL448174, SCHEMBL448656, SCHEMBL451990, STL146600, AKOS005721079, NCGC00248546-01, Q2518436
Theoretical properties:
molecular_formula: C5H6N+
molecular_weight: 80.11 g/mol
exact_mass: 80.050024196 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 14.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An  azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines.
wikipedia: Pyridinium refers to the charged cation of pyridine. The simplest being the conjugate acid [C5H5NH]+. Many related cations are known involving substituted pyridines, e.g. picolines, lutidines, collidines. They are prepared by treating pyridine with acids.
As pyridine is often used as an organic base in chemical reactions, pyridinium salts are produced in many acid-base reactions. Its salts are often insoluble in the organic solvent, so precipitation of the pyridinium leaving group complex is an indication of the progress of the reaction.
Pyridinium cations are aromatic, as determined through Hückel's rule. They are isoelectronic with benzene.
Other N-substitutions of pyridiniums exist. Exampels include N-alkyl, N-aryl and N-amino pyridinium species.
Compound: MLS000028373
SMILES: O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)C)CCCC2
InChIKey: QFJCIRLUMZQUOT-GZKNZQCBSA-N
Synonyms: MLS000028373, SCHEMBL1955866, CHEMBL1328768, (9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone, SMP1_000255, SMR000058564, NS00073670, SR-01000000064, SR-01000000064-3
Theoretical properties:
molecular_formula: C51H79NO13
molecular_weight: 914.2 g/mol
exact_mass: 913.55514157 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 6
heavy_atom_count: 65
topological_polar_surface_area: 195 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.
Compound: (1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-Dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES: O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OCCO)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)C)CCCC2
InChIKey: HKVAMNSJSFKALM-DHGBBOBXSA-N
Synonyms: (1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-Dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone, MFCD00929329, SCHEMBL2588721, LSM-5313, CID 176872, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone, SY028645, Q27166364
Theoretical properties:
molecular_formula: C53H83NO14
molecular_weight: 958.2 g/mol
exact_mass: 957.58135632 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 9
heavy_atom_count: 68
topological_polar_surface_area: 205 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1OCc2c1c(O)c(c(OC)c2C)C/C=C(/CCC(=O)O)\C
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of 2-benzofurans that is 2-benzofuran-1(3<em>H</em>)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2<i>E</i>)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by <em>Penicillium brevi-compactum, P. stoloniferum, P. echinulatum</em> and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases.
chembl: MYCOPHENOLIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C/C=C/c1ccccc1
InChIKey: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>E</i> (<i>trans</i>) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes.
chembl: CINNAMALDEHYDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
SMILES: O=C1[C@@H]([C@@H](/C=C/C[C@@](O)(CCCC)C)[C@@H](C1)O)CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-YCVNZHGXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A methyl (13<i>E</i>)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8<i>S</i>,11<i>S</i>,12<i>S</i>,16<i>R</i>-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: PPMP
SMILES: O=C(OC1(c2ccccc2)CCN(C)CC1)CC
InChIKey: BCQMRZRAWHNSBF-UHFFFAOYSA-N
Synonyms: PPMP, 4-PROPIONYLOXY-4-PHENYL-N-METHYLPIPERIDINE, RefChem:132253, Desmethylprodine, 3-Demethylprodine, MPPP, 13147-09-6, 1-Methyl-4-phenyl-4-propionoxypiperidine, Synthetic heroin, 1-Methyl-4-phenyl-4-piperidinol propionate, IK 13, UNII-07SGC963IR, (1-methyl-4-phenylpiperidin-4-yl) propanoate, 07SGC963IR, 4-Piperidinol, 1-methyl-4-phenyl-, propanoate (ester), DEA No. 9661, Propionic acid, 1-methyl-4-phenyl-4-piperidyl ester, NCGC00247683-01, DTXSID80157061, 1-Methyl-4-phenylpiperidin-4-yl propanoate, SCHEMBL614226, CHEMBL279865, IDS-NM-018, CHEBI:233164, IDS-NM-018(SECT.3), DB01478, 1-Methyl-4-phenyl-4-propionyloxypiperidine, NS00068756, C22797, Q408952, 4-Piperidinol, 1-methyl-4-phenyl-, propionate (7CI), Propionic acid, 1-methyl-4-phenyl-4-piperidyl ester (6CI)
Theoretical properties:
molecular_formula: C15H21NO2
molecular_weight: 247.33 g/mol
exact_mass: 247.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Desmethylprodine is an organic molecular entity. It has a role as an opioid analgesic.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The PPMP-2 is a Yugoslavian anti-personnel stake mine. The mine was not mass-produced, but was built in large quantities at a number of different locations.
The mine has a grenade-like main body with a diamond grooved fragmentation pattern, although it sometimes uses other patterns. Internally, the mine uses a stick of commercial plastic explosive
held centrally by a ring of the same type of explosive at the bottom of the main body. Additional fragmentation material is packed inside the gap between the main charge and the mine body. The mine uses a locally produced fuse similar to the Russian MUV fuse.
The use of commercial explosives as an expedient makes the mine very unstable, as the explosive may deteriorate over time.
The mine is found in Bosnia and Croatia.
Compound: Bicyclo[4.1.0]heptane
SMILES: C12C(CCCC1)C2
InChIKey: WPHGSKGZRAQSGP-UHFFFAOYSA-N
Synonyms: Bicyclo[4.1.0]heptane, 286-08-8, BICYCLO(4.1.0)HEPTANE, DTXSID10870493, RefChem:1079817, DTXCID30818211, 14214-86-9, Butanal, 2,3-dihydroxy-, 2,3-Dihydroxybutyraldehyde, SCHEMBL8797, SCHEMBL38786, SCHEMBL205204, SCHEMBL318385, SCHEMBL318651, SCHEMBL1065644, WPHGSKGZRAQSGP-UHFFFAOYSA-N, NSC143399, AKOS015840955, DB-067952, Q680932
Theoretical properties:
molecular_formula: C7H12
molecular_weight: 96.17 g/mol
exact_mass: 96.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 22.8 [mmHg]
Descriptions:
wikipedia: Norcarane, or bicyclo[4.1.0]heptane, is a colorless liquid. It is an organic compound prepared using the Simmons–Smith reaction, by the action of diiodomethane and a zinc-copper couple on cyclohexene in diethyl ether.