JAZL/ChemGist-CHON huggingface dataset:
Compound: Diazene
SMILES: N=N
InChIKey: RAABOESOVLLHRU-UHFFFAOYSA-N
Synonyms: Diazene, Diimine, 3618-05-1, LM321PYV3Y, DTXSID00189748, CHEBI:30096, RefChem:132743, DTXCID90225720, Diimide, (E)-Diazene, HN=NH, 15626-43-4, 15626-42-3, (Z)-Diazene, Diazene, cis, RAABOESOVLLHRU-UHFFFAOYSA-N, Diazene, (1E)-, Diazene, (1Z)-, UNII-LM321PYV3Y, DIIMIDE (N2H2), SCHEMBL20398, (E)-HN=NH, (Z)-HN=NH, SCHEMBL317153, SCHEMBL370674, SCHEMBL29403550, SCHEMBL29597495, DTXSID201336325, DTXSID901336326, C05360, Q423323
Theoretical properties:
molecular_formula: H2N2
molecular_weight: 30.030 g/mol
exact_mass: 30.021798072 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 2
topological_polar_surface_area: 47.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Diazene is a nitrogen hydride. It is a conjugate acid of a diazenide.
wikipedia: Diimide, also called diazene or diimine, is a compound having the formula HN=NH. It exists as two geometric isomers, E (trans) and Z (cis). The term diazene is more common for organic derivatives of diimide. Thus, azobenzene is an example of an organic diazene.
Compound: Hydride
SMILES: [H-]
InChIKey: KLGZELKXQMTEMM-UHFFFAOYSA-N
Synonyms: Hydride, 12184-88-2, DTXSID6075306, CHEBI:29239, RefChem:147037, DTXCID3033721, hydrogen anion, KLGZELKXQMTEMM-UHFFFAOYSA-N, H(-), Q29004
Theoretical properties:
molecular_formula: H-
molecular_weight: 1.0080 g/mol
exact_mass: 1.0078250319 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 0
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydride is the general name for the hydrogen anion H, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes).
chebi: The general name for the hydrogen anion H<small><sup>−</small></sup>, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes).
wikipedia: In chemistry, a hydride is formally the anion of hydrogen (H−), a hydrogen ion with two electrons. In modern usage, this is typically only used for ionic bonds, but it is sometimes (and has been more frequently in the past) applied to all compounds containing covalently bound H atoms. In this broad and potentially archaic sense, water (H2O) is a hydride of oxygen, ammonia is a hydride of nitrogen, etc. In covalent compounds, it implies hydrogen is attached to a less electronegative element. In such cases, the H centre has nucleophilic character, which contrasts with the protic character of acids. The hydride anion is very rarely observed.

Almost all of the elements up to Cf form binary compounds with hydrogen, the exceptions being He, Ne, Ar, Kr, Pm, Rn, Fr, and Ra. Exotic molecules such as positronium hydride have also been made.
SMILES: O=C(O)/C=C\C(=O)CC(=O)CC(=O)O
InChIKey: GACSIVHAIFQKTC-UPHRSURJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: MALEYLACETOACETATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 4,17 beta-dihydroxy-4-androstene-3-one
SMILES: O=C1C(O)=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)(C)CC1
InChIKey: BQOIJSIMMIDHMO-FBPKJDBXSA-N
Synonyms: 4,17 beta-dihydroxy-4-androstene-3-one, RefChem:99417, 4-Hydroxytestosterone, 2141-17-5, 4-Hydroxy Testosterone, (8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 4-hydroxy-testosterone, 4,17beta-dihydroxyandrost-4-en-3-one, 4,17beta-Dihydroxy-4-androstene-3-one, 912GOZ167T, 4-Androstene-7alpha-17beta-diol-3-one, 4-Hydroxy Testosterone (1.0mg/ml in Acetonitrile), Androst-4-en-3-one, 4,17-dihydroxy-, (17ss)-; Androst-4-en-3-one, 4,17ss-dihydroxy- (7CI,8CI); (17ss)-4,17-Dihydroxyandrost-4-en-3-one; 4-Hydroxytestosterone, 4-OH-TESTOSTERONE, UNII-912GOZ167T, SCHEMBL1682762, DTXSID80902477, CHEBI:173052, HY-U00144, LMST02020102, MSK8568-100A, 4-HYDROXYTESTOSTERONE [MART.], CS-7182, DB01485, PD060325, NS00068007, 4,17.BETA.-DIHYDROXYANDROST-4-EN-3-ONE, 4-Hydroxy Testosterone (1 mg/ml in Acetonitrile), Q4637157, Androst-4-en-3-one, 4,17-dihydroxy-, (17beta)-, ANDROST-4-EN-3-ONE, 4,17.BETA.-DIHYDROXY-, 4-Hydroxytestosterone Solution in Acetonitrile, 100ug/mL, ANDROST-4-EN-3-ONE, 4,17-DIHYDROXY-, (17.BETA.)-
Theoretical properties:
molecular_formula: C19H28O3
molecular_weight: 304.4 g/mol
exact_mass: 304.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-Hydroxytestosterone is a 3-hydroxy steroid. It has a role as an androgen.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=c1c(OC)c(OC)[nH]c(c1C)C/C=C(/C/C=C/C(=C\[C@H]([C@@H](O)/C(=C\C)/C)C)/C)\C
InChIKey: BBLGCDSLCDDALX-FMDQLDOMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase
SMILES: O=c1c2c(oc(c1C)CC[C@@H]([C@H](OC)[C@@H]([C@@H](OC)/C=C/C=C/C(=C/C)/C)C)C)c(O)c(OC)cc2OC
InChIKey: UZHDGDDPOPDJGM-CVOZLMQJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of chromones that is isolated from <em>Stigmatella aurantiaca</em> Sg a15.
chembl: STIGMATELLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 73986-53-5
SMILES: Oc1cc(ccc1)C2(O)C(CCCC2)CN(C)C
InChIKey: UWJUQVWARXYRCG-UHFFFAOYSA-N
Synonyms: 73986-53-5, 3-[2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenol, DTXSID40894102, 3-(2-((dimethylamino)methyl)-1-hydroxycyclohexyl)phenol, 3-{2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl}phenol, RefChem:1066455, DTXCID90868914, O-Desmethyl-cis-tramadol, O-demethly tramadol, Phenol, m-(2-(dimethylaminomethyl)-1-hydroxycyclohexyl)-, O-DESMETHYL TRAMADOL HCL, Phenol, 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-, O-Desmethyl Tramadol (cis/trans), (-)-O-Desmethyl Tramadol-d6, m-(2-(Dimethylaminomethyl)-1-hydroxycyclohexyl)phenol, Tramadol-M O-desmethyl, Cyclohexanol, 1-(m-hydroxyphenyl)-2-(dimethylaminomethyl)-, SCHEMBL57246, CHEMBL4650315, SCHEMBL12125413, CHEBI:231296, UWJUQVWARXYRCG-UHFFFAOYSA-N, JUB21803, YJB92873, AKOS015962236, NS00010435, Q1949486, O-Desmethyl Tramadol (cis/trans); O-Desmethyltramadol, (+/-)-(Cis)-o-desmethyltramadol-d6 (N,N-di(methyl-d3))
Theoretical properties:
molecular_formula: C15H23NO2
molecular_weight: 249.35 g/mol
exact_mass: 249.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: O-Desmethyl-cis-tramadol is a ring assembly and an alkylbenzene.
chembl: DESMETRAMADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Desmetramadol (INNTooltip International Nonproprietary Name), also known as O-desmethyltramadol (O-DSMT), is an opioid analgesic and the main active metabolite of tramadol. Tramadol is demethylated by the liver enzyme CYP2D6 to desmetramadol in the same way as codeine, and so similarly to the variation in effects seen with codeine, individuals who have a less active form of CYP2D6 will tend to have reduced analgesic effects from tramadol. Because desmetramadol itself does not need to be metabolized to induce an analgesic effect, it can be used in individuals with CYP2D6 inactivating mutations.
Desmetramadol is commonly encountered as a designer drug online in powder form or as an ingredient in pressed pills due to being unscheduled in many jurisdictions. Outside of its role as a metabolite, a chemical used in research, and as a recreational drug, desmetramadol has a very limited history of human usage and is not approved for medicinal use in any country as of 2025.
Compound: 3-(4-tert-butylphenyl)propanal
SMILES: O=CCCc1ccc(C(C)(C)C)cc1
InChIKey: FZJUFJKVIYFBSY-UHFFFAOYSA-N
Synonyms: 3-(4-tert-butylphenyl)propanal, Bourgeonal, 18127-01-0, Benzenepropanal, 4-(1,1-dimethylethyl)-, DTXSID6044808, H3XVS6E70V, DTXCID4024808, RefChem:121158, 242-016-2, 3-(4-(tert-Butyl)phenyl)propanal, 4-(1,1-Dimethylethyl)benzenepropanal, p-tert-Butyldihydrocinnamaldehyde, MFCD00169819, Bourgeonal (>90%), 3-(4-tert-butyl-phenyl)-propionaldehyde, 3-(4-tert-Butylphenyl)propionaldehyde, p-tert-Butylhydrocinnamic aldehyde, EINECS 242-016-2, UNII-H3XVS6E70V, BRN 2439407, 4-(1,1-dimethylethyl)-benzenepropana, EC 242-016-2, SCHEMBL66122, orb1737581, CHEMBL3183621, 3-(4-tert-butylphenyl) propanal, 3-(4-tert-Butylphenyl)propanal #, ALBB-005196, Tox21_301249, BBL013552, p-tert-Butyl phenylpropyl-aldehyde 1, STK500257, AKOS005171397, 3-(4-tert-Butyl-phenyl)propionaldehyde, NCGC00256222-01, HY-31962, LS-01959, CAS-18127-01-0, 3-(4-tert-Butylphenyl)propanal, AldrichCPR, NS00002801, EN300-313411, G68276, Q895217, Z57952816
Theoretical properties:
molecular_formula: C13H18O
molecular_weight: 190.28 g/mol
exact_mass: 190.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 17.1 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: Bourgeonal (also known as cyclamen propanal) is an aromatic aldehyde used in perfumery. It has a fragrance reminiscent of lily of the valley, otherwise described as floral, watery, green, and aldehydic. It is a pale yellow liquid at room temperature.
SMILES: O1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H](C1[C@@H](O)C)O
InChIKey: BRZYSWJRSDMWLG-NQRKCNNJSA-N
Theoretical properties:
molecular_formula: C20H40N4O10
molecular_weight: 496.6 g/mol
exact_mass: 496.27444349 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 248 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(O)CCC[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCCC
InChIKey: UFPQIRYSPUYQHK-WAQVJNLQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A leukotriene that is the (5<i>S</i>,6<i>S</i>)-epoxy derivative of (7<i>E</i>,9<i>E</i>,11<i>Z</i>,14<i>Z</i>)-icosa-7,9,11,14-tetraenoic acid.
chembl: LEUKOTRIENE A4 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@@H]1[C@H](OC(O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC
InChIKey: XNRNNGPBEPRNAR-JQBLCGNGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of thromboxanes B that is (5<i>Z</i>,13<i>E</i>)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15.
chembl: THROMBOXANE B2 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@@H]1[C@H](O[C@@H]2O[C@H]1C2)/C=C/[C@@H](O)CCCCC
InChIKey: DSNBHJFQCNUKMA-SCKDECHMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1O\C(=C/C(=C/C=C/C=C/C=C(C=C=C2[C@](O)(C[C@@H](OC(=O)C)CC2(C)C)C)C)/C)\C=C1/C=C/[C@@]34O[C@]3(C[C@H](CC4(C)C)O)C
InChIKey: UYRDHEJRPVSJFM-YKFZHHEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H]2OO[C@H]1C2
InChIKey: YIBNHAJFJUQSRA-YNNPMVKQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PROSTAGLANDIN H2 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCCC(OO)/C=C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: JNUUNUQHXIOFDA-XTDASVJISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A HPETE that consists of (6<i>E</i>,8<i>Z</i>,11<i>Z</i>,14<i>Z</i>)-icosatetraenoic acid in which the hydroperoxy group is located at position 5.
Compound: 1,2,4,5-TETRAMETHYLBENZENE
SMILES: c1(c(cc(C)c(c1)C)C)C
InChIKey: SQNZJJAZBFDUTD-UHFFFAOYSA-N
Synonyms: 1,2,4,5-TETRAMETHYLBENZENE, Durene, 95-93-2, Durol, Benzene, 1,2,4,5-tetramethyl-, p-Xylene, 2,5-dimethyl-, DTXSID1029124, 181426CFYB, NSC-6770, DTXCID309124, CHEBI:38978, RefChem:590468, 202-465-7, MFCD00008528, 1,2,4,5-tetramethyl-benzene, CAS-95-93-2, NSC 6770, EINECS 202-465-7, Duren, UNII-181426CFYB, AI3-25182, CCRIS 8660, 2,5-dimethyl-p-xylene, DURENE [MI], NCIMech_000514, SCHEMBL39444, BIDD:ER0685, SCHEMBL375363, SCHEMBL395548, SCHEMBL1871392, SCHEMBL2813641, SCHEMBL2813643, CHEMBL1797134, SCHEMBL10718639, NSC6770, WLN: 1R B1 D1 E1, Tox21_201920, Tox21_303511, 1,2,4,5-TETRAMETHLYBENZENE, EBC-80269, SBB058376, STL268879, 1,2,4,5-Tetramethylbenzene, 98%, AKOS000119934, FT00689, NCGC00249135-01, NCGC00257264-01, NCGC00259469-01, LS-13806, DB-038211, NS00078869, ST50188811, T0140, 1,2,4,5-TETRAMETHYLBENZENE (DURENE), EN300-19396, G77316, F448616, Q907919, 1,2,4,5-Tetramethylbenzene 10 microg/mL in Cyclohexane, F0001-2285, Z104473710, 1,2,4,5-Tetramethylbenzene, Standard for quantitative NMR, TraceCERT(R), InChI=1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H, 1,2,4,5-Tetramethylbenzene; p-Xylene, 2,5-dimethyl- (7CI); 1,2,4,5-Tetramethylbenzene; Durene; Durol; NSC 6770
Theoretical properties:
molecular_formula: C10H14
molecular_weight: 134.22 g/mol
exact_mass: 134.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 386.2 °F at 760 mmHg (NTP, 1992)
melting_point: 174.6 °F (NTP, 1992)
density: 0.8875 at 68 °F (NTP, 1992) - Less dense than water; will float
flash_point: 130 °F (NFPA, 2010)
Descriptions:
pubchem: Durene is a tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5.
chebi: A tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Durene, or 1,2,4,5-tetramethylbenzene, is an organic compound with the formula C6H2(CH3)4. It is a colourless solid with a sweet odor.  The compound is classified as an alkylbenzene. It is one of three isomers of  tetramethylbenzene, the other two being prehnitene (1,2,3,4-tetramethylbenzene) and isodurene (1,2,3,5-tetramethylbenzene).  Durene has an unusually high melting point (79.2 °C), reflecting its high molecular symmetry.
SMILES: O=C1N2[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4[C@H](C(N5[C@H](C(N[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)Cc6ccccc6)=O)Cc7ccccc7)=O)CCC5)=O)CCC4)Cc8ccccc8)Cc9ccccc9)C)CCC3)CCC2
InChIKey: WTINJQXJTHUFRF-IHTIUHOMSA-N
Theoretical properties:
molecular_formula: C64H78N10O10
molecular_weight: 1147.4 g/mol
exact_mass: 1146.59023872 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 9
heavy_atom_count: 84
topological_polar_surface_area: 256 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Arteether
SMILES: O1O[C@]2(O[C@@H]3[C@]14[C@H]([C@@H](CC[C@H]4[C@@H](C)[C@H](O3)OCC)C)CC2)C
InChIKey: NLYNIRQVMRLPIQ-XQLAAWPRSA-N
Synonyms: Arteether, Artemotil, 75887-54-6, Beta-Arteether, artemotilo, Artemotilum, NSC-665971, beta-Dihydroartemisinin ethyl ether, XGL7GFB9YI, (1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane, DTXSID6057821, artether, DTXCID7031610, (1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo(10.3.1.0^(4,13).0^(8,13))hexadecane, (1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo(10.3.1.04,13.08,13)hexadecane, (1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane, RefChem:114267, P01BE04, SM-227, MFCD00869355, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxydecahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, C17H28O5, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxy-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene, Artecef, .beta.-arteether, alpha,beta Arteether, E MAL, ARTEETHER [MI], ARTEMOTIL [MART.], ARTEETHER [WHO-IP], ARTEMOTIL [WHO-DD], ARTEMOTIL [WHO-IP], CHEMBL301267, GTPL9958, orb1304322, SCHEMBL17156474, CHEBI:135335, ARTEMOTILUM [WHO-IP LATIN], .BETA.-ARTEETHER [WHO-IP], HY-B0770, BDBM50426305, EBC-26741, s3889, AKOS022185297, CCG-267602, CS-5561, DB13851, |A-Arteether, (+)-Arteether, Arteether, AS-15038, NS00070387, EN300-19768153, BRD-K96006160-001-01-1, BRD-K96006160-001-02-9, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxy-3,6,9-trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine
Theoretical properties:
molecular_formula: C17H28O5
molecular_weight: 312.4 g/mol
exact_mass: 312.19367399 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Artemotil is an artemisinin derivative.
chembl: ARTEMOTIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Artemotil (INN; also known as β-arteether),  is a fast acting blood schizonticide specifically indicated for the treatment of chloroquine-resistant Plasmodium falciparum malaria and cerebral malaria cases. It is a semi-synthetic derivative of artemisinin, a natural product of the Chinese plant Artemisia annua.  It is currently only used as a second line drug in severe cases of malaria.
Compound: peonidin cation
SMILES: [o+]1c(c(O)cc2c1cc(O)cc2O)-c3cc(OC)c(O)cc3
InChIKey: XFDQJKDGGOEYPI-UHFFFAOYSA-O
Synonyms: peonidin cation, peonidin(1+), 3,4',5,7-tetrahydroxy-3'-methoxyflavylium, SCHEMBL20017, CHEMBL1277324, SCHEMBL29394353, SCHEMBL30891536, BDBM50347140, LMPK12010006, NCGC00592214-01, Q3072948, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyran-1-ium, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium
Theoretical properties:
molecular_formula: C16H13O6+
molecular_weight: 301.27 g/mol
exact_mass: 301.07121313 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 91.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Peonidin is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has a role as an antioxidant, a metabolite, an antineoplastic agent and an apoptosis inducer. It is a conjugate acid of a peonidin(1-).
chebi: An anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'.
chembl: PEONIDIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Anthocyanidins are common plant pigments, the aglycones of anthocyanins.  They are based on the flavylium cation, an oxonium ion, with various groups substituted for its hydrogen atoms.  They generally change color from red through purple, blue, and bluish green as a function of pH.
Anthocyanidins are an important subclass of the polymethine dyes and flavonoids.  The flavylium cation is a chromenylium cation with a phenyl group substituted in position 2; and chromenylium (also called benzopyrylium) is a bicyclic version of pyrylium.  The positive charge can move around the molecule.
At least 31 monomeric anthocyanidins have been properly identified in living organisms, mostly as the core components of anthocyanins.  The latter are responsible for the red, purple, blue, or black color of many fruits (like grapes and blueberries), flowers (like roses), leaves (like purple cabbage), and even tubers (like radishes and purple yams).  They are also found in some animals.
Compound: 1,3-Dehydroadamantane
SMILES: C123C4(CC(C1)CC(C2)C4)C3
InChIKey: YNLPLYJBYLQXCY-UHFFFAOYSA-N
Synonyms: 1,3-Dehydroadamantane, 24569-89-9, Tetracyclo[3.3.1.13,7.01,3]decane, 1,3-Didehydroadamantane, 4RDA4M7V9J, SCHEMBL23051579, DTXSID40179305, Tetracyclo[3.3.1.1~3,7~.0~1,3~]decane, Tetrahydro-1H,4H-2,5:3a,6a-Dimethanopentalene, 1H,4H-2,5:3a,6a-Dimethanopentalene, tetrahydro-, Q4545676
Theoretical properties:
molecular_formula: C10H14
molecular_weight: 134.22 g/mol
exact_mass: 134.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,3-Dehydroadamantane or tetracyclo[3.3.1.13,7.01,3]decane is an organic compound with formula C10H14, which can be obtained from adamantane by removal of two hydrogen atoms to create an internal bond. It is a polycyclic hydrocarbon, and can be viewed also as being derived from [3.3.1]propellane by addition of a methylene bridge between the two larger rings.
Like other small-ring propellanes, this compound is substantially strained and unstable.
Compound: propynyl
SMILES: O(c1c(OC)cc(CCN)cc1OC)CC#C
InChIKey: KNIWBMMJSJHUJB-UHFFFAOYSA-N
Synonyms: propynyl, 5AG5MZJ75G, 952017-05-9, 3,5-Dimethoxy-4-(2-propyn-1-yloxy)benzeneethanamine, DTXSID50660375, RefChem:1065920, DTXCID90611124, Propynyl (psychedelic), UNII-5AG5MZJ75G, Benzeneethanamine, 3,5-dimethoxy-4-(2-propyn-1-yloxy)-, SCHEMBL20970882, AKOS005930489, 4-propynyloxy-3,5-dimethoxyphenethylamine, Q7250478, 2-{3,5-Dimethoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}ethan-1-amine
Theoretical properties:
molecular_formula: C13H17NO3
molecular_weight: 235.28 g/mol
exact_mass: 235.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 17
topological_polar_surface_area: 53.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: In organic chemistry, a propynyl group is a propyl bearing a triple bond.

The 1-propynyl group has the structure CH3-C≡C–R.
The 2-propynyl group is also known as a propargyl group, and has the structure HC≡C−CH2–R.