JAZL/ChemGist-CHON huggingface dataset:
Compound: CYCLODODECANONE
SMILES: O=C1CCCCCCCCCCC1
InChIKey: SXVPOSFURRDKBO-UHFFFAOYSA-N
Synonyms: CYCLODODECANONE, 830-13-7, NSC 77116, DTXSID3027322, UNII-WL053118A9, HSDB 5762, EINECS 212-595-6, NSC-77116, WL053118A9, CYCLODODECANONE [HSDB], DTXCID707322, EC 212-595-6, RefChem:129458, 212-595-6, InChI=1/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H, SXVPOSFURRDKBO-UHFFFAOYSA-N, cyclododecan-1-one, MFCD00003722, CAS-830-13-7, 1-CYCLODODECANONE, cyclododecanon, NSC77116, CDON, Cyclododecanone (CDON), Cyclododecanone, >=99%, SCHEMBL190509, CHEMBL1883853, CHEBI:177614, Tox21_201557, Tox21_303048, BBL019121, SBB060076, STK301634, AKOS000118913, CS-W017092, EBC-618255, NCGC00163980-01, NCGC00163980-02, NCGC00256984-01, NCGC00259106-01, AS-10382, SY050015, DB-056676, NS00005390, ST45061384, EN300-19193, D97449, F099330, Q1147500, F0001-2129, Z104473098
Theoretical properties:
molecular_formula: C12H22O
molecular_weight: 182.30 g/mol
exact_mass: 182.167065321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 59 °C
vapor_pressure: 0.0075 [mmHg]
Descriptions:
pubchem: Cyclododecanone is a cyclic ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclododecanone is an organic compound with the formula (CH2)11CO.  It is a cyclic ketone that exists as a white solid at room temperature. Like its smaller analogs but unlike the larger ones, it has a camphor-like odor.
Compound: Anabiol
SMILES: O=C(O[C@@H]1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CC)CC4)(C)CC3)CC2)CC1)CC
InChIKey: JFAXVZXNIGIDDA-KDWXAGHCSA-N
Synonyms: Anabiol, Bolandiol dipropionate, Storinal, 1986-53-4, Bolandiol propionate, SC-7525, 595CNE7RHB, SC 7525, CHEBI:31297, 4-Estrene-3-beta,17-beta-diol 3,17-dipropionate, DTXCID1031466, RefChem:917445, estr-4-ene-3 beta,17 beta-diol dipropionate, DTXSID0057677, Estr-4-ene-3beta,17beta-diol dipropionate, NIOSH/KG7884000, Estr-4-ene-3,17-beta-diol, dipropionate, KG78840000, [(3S,8R,9S,10R,13S,14S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate, 19-Nor-delta(sup 4)-androstene-3,17-diol dipropionate, norpropandrolate, UNII-595CNE7RHB, Bolandiol dipropionate [USAN:JAN], BRN 3171171, 4-06-00-06391 (Beilstein Handbook Reference), SCHEMBL634970, BOLANDIOL DIPROPIONATE [MI], Bolandiol dipropionate (JAN/USAN), BOLANDIOL DIPROPIONATE [JAN], BOLANDIOL DIPROPIONATE [USAN], 19-nor-4-androstenediol dipropionate, AKOS040750891, BOLANDIOL DIPROPIONATE [MART.], estr-4-ene-3beta,17beta-diyl dipropanoate, D01461, 4-estrene-3beta,17beta-diol 3,17-dipropionate, 3beta,17beta-estr-4-ene-3,17-diyl dipropanoate, estr-4-ene-3beta,17beta-diol 3,17-dipropionate, ESTR-4-ENE-3-beta,17-beta-DIOL, DIPROPIONATE, Q27261661, Estr-4-ene-3,17-diol dipropanoate, (3beta,17beta)-, Estr-4-ene-3,17-diol, dipropanoate, (3-beta,17-beta)-
Theoretical properties:
molecular_formula: C24H36O4
molecular_weight: 388.5 g/mol
exact_mass: 388.26135963 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bolandiol dipropionate is a steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a steroid ester, an anabolic androgenic steroid and a diester. It is functionally related to a bolandiol.
chebi: A steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3β and 17β hydroxy groups of bolandiol.
wikipedia: Bolandiol dipropionate (USAN; brand names Anabiol, Storinal; former development code SC-7525; also known as bolandiol propionate (JAN), norpropandrolate, 19-nor-4-androstenediol dipropionate, or estr-4-ene-3β,17β-diol 3,17-dipropionate) is a synthetic anabolic-androgenic steroid (AAS) and derivative of 19-nortestosterone (nandrolone). It is an androgen ester – specifically, the 3,17-dipropionate ester of bolandiol (19-nor-4-androstenediol).
Compound: Tetronic acid
SMILES: O=C1OCC(C1)=O
InChIKey: JCGNDDUYTRNOFT-UHFFFAOYSA-N
Synonyms: Tetronic acid, 4971-56-6, 2,4(3H,5H)-Furandione, Tetrahydrofuran-2,4-dione, N2B9NB89C0, RefChem:188945, CHEBI:33755, 225-617-4, Furan-2,4(3H,5H)-Dione, oxolane-2,4-dione, MFCD00010086, Tetrahydrofuran-3,5-dione, Butanoic acid, 4-hydroxy-3-oxo-, .gamma.-lactone, Acetoacetic acid, 4-hydroxy-, .gamma.-lactone, beta-Tetronic acid, beta-Oxo-gamma-butyrolactone, 2,4-furandione, EINECS 225-617-4, UNII-N2B9NB89C0, SCHEMBL120199, 3,5-dihydrofuran-2,4-dione, SCHEMBL3860086, furan-(5H)-one, 4-hydroxy-, CHEMBL4087698, SCHEMBL23631578, DTXSID30902467, SBB008561, 2,4(3H,5H)-Furandione (NIST), AKOS009031248, CS-W016655, SY048546, DB-051674, NS00046340, T72521, Q15632823, F0001-1298
Theoretical properties:
molecular_formula: C4H4O3
molecular_weight: 100.07 g/mol
exact_mass: 100.016043985 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 43.4 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: Tetronic acid is a chemical compound, classified as a γ-lactone, with the molecular formula C4H4O3.
It interconverts between keto and enol tautomers:

Many natural products such as ascorbic acid (vitamin C), penicillic acid, pulvinic acids, and abyssomicins possess the β-keto-γ-butyrolactone motif of tetronic acid.
In organic synthesis, it is used as a precursor for other substituted and ring-fused furans and butenolides.  It is also forms the structural core of a class of pesticides, known as tetronic acid insecticides, which includes spirodiclofen and spiromesifen.
Compound: 4-Hydroxyfuran-2(5H)-one
SMILES: O=C1OCC(=C1)O
InChIKey: JZQBAGOECGRTSA-UHFFFAOYSA-N
Synonyms: 4-Hydroxyfuran-2(5H)-one, 541-57-1, 4-Hydroxy-2(5H)-furanone, 2(5H)-Furanone, 4-hydroxy-, EINECS 208-785-3, DTXSID60202442, RefChem:524034, DTXCID60124933, 208-785-3, 4-Hydroxy-2,5-dihydrofuran-2-one, 3-hydroxy-2H-furan-5-one, MFCD00052187, 4-hydroxy-5H-furan-2-one, 2,5-Dihydro-4-hydroxyfuran-2-one, SCHEMBL120201, SCHEMBL8156621, CHEMBL5416547, SCHEMBL13431740, JZQBAGOECGRTSA-UHFFFAOYSA-, STR01860, STL360291, AKOS002344162, AKOS015899968, CS-W013716, SB61051, SY008930, DB-052501, NS00042750, F21287, InChI=1/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2
Theoretical properties:
molecular_formula: C4H4O3
molecular_weight: 100.07 g/mol
exact_mass: 100.016043985 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: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Furanone is a heterocyclic organic compound. It is also known as γ-crotonolactone (GCL), as it is formally the lactone derived from γ-hydroxyisocrotonic acid. The chemical is colloquially called "butenolide", and is the parent structure for the butenolide class of compounds. It is a colourless liquid.
Compound: CID170652, R 2956, R-2956, 17beta-Hydroxy-2alpha,2beta,17alpha-trimethyl-8alpha-estra-4,9,11-trien-3-one, Estra-4,9,11-trien-3-one, 17-hydroxy-2,2,17-trimethyl-, (8alpha,17beta)-, 42438-88-0
SMILES: O=C1C=C2C(=C3C=CC4(C(O)(C)CCC4C3CC2)C)CC1(C)C
InChIKey: VFKZTCQVCJGPGF-UHFFFAOYSA-N
Synonyms: CID170652, R 2956, R-2956, 17beta-Hydroxy-2alpha,2beta,17alpha-trimethyl-8alpha-estra-4,9,11-trien-3-one, Estra-4,9,11-trien-3-one, 17-hydroxy-2,2,17-trimethyl-, (8alpha,17beta)-, 42438-88-0
Theoretical properties:
molecular_formula: C21H28O2
molecular_weight: 312.4 g/mol
exact_mass: 312.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: MLS002637686
SMILES: O=C1C=C2C(C3C(O)CC4(C(C(=O)C)CCC4C3CC2)C)(C)CC1
InChIKey: BFZHCUBIASXHPK-UHFFFAOYSA-N
Synonyms: MLS002637686, 17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 11beta-Hydroxy-4-pregnen-3,20-dione, Progesterone, 11.alpha.-hydroxy-, (11a)-11-Hydroxypregn-4-ene-3,20-dione, Pregn-4-ene-3,20-dione, 11.alpha.-hydroxy-, Pregn-4-ene-3,20-dione, 11-hydroxy-, (11.alpha.)-, Pregn-4-ene-3,20-dione, 11-hydroxy-, (11.beta.)-, CHEMBL4782967, SCHEMBL14039977, NSC3350, 17-Acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one, 11-Hydroxypregn-4-ene-3,20-dione, AKOS001325634, AKOS016303667, Pregn-4-ene-3, 11.alpha.-hydroxy-, SMR001547209, DB-053521, Pregn-4-ene-3, 11-hydroxy-, (11.alpha.)-, Z234853580, 17-ACETYL-11-HYDROXY-10,13-DIMETHYL-1,2,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE
Theoretical properties:
molecular_formula: C21H30O3
molecular_weight: 330.5 g/mol
exact_mass: 330.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A 11α-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(NO)/C=C/c1ccc(CN(CC23CC4CC(C2)CC(C3)C4)C)cc1
InChIKey: WNIDBXBLQFPAJA-VOTSOKGWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 17-Ethynylestriol
SMILES: Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C#C)[C@@H](C4)O)(C)CC3)CC2)cc1
InChIKey: VSODIPLKPBLGCC-NADOGSGZSA-N
Synonyms: 17-Ethynylestriol, 4717-40-2, Ethinylestriol, Estriol, 17-ethynyl-, PVH6K749AL, (16alpha,17alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,16,17-triol, 19-Nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,16alpha,17-triol, (16.ALPHA.,17.ALPHA.)-19-NORPREGNA-1,3,5(10)-TRIEN-20-YNE-3,16,17-TRIOL, 19-NOR-17.ALPHA.-PREGNA-1,3,5(10)-TRIEN-20-YNE-3,16.ALPHA.,17-TRIOL, RefChem:138405, 17a-Ethynylestriol, UNII-PVH6K749AL, (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol, 17-alpha-Ethynylestriol, Nilestriol Impurity 10, SCHEMBL6387248, CHEMBL1627607, 19-Nor-17a-pregna-1,3,5(10)-trien-20-yne-3,16a,17-triol, (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
Theoretical properties:
molecular_formula: C20H24O3
molecular_weight: 312.4 g/mol
exact_mass: 312.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 60.7 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: Ethinylestriol (EE3), or 17α-ethynylestriol, also known as 17α-ethynylestra-1,3,5(10)-triene-3,16α,17β-triol, is a synthetic estrogen which was never marketed. Nilestriol, the 3-cyclopentyl ether of ethinylestriol, is a prodrug of ethinylestriol, and is a more potent estrogen in comparison, but, in contrast to ethinylestriol, has been marketed. Ethinylestriol has been found to reduce the risk of 7,12-dimethylbenz(a)anthracene (DMBA)-induced mammary cancer when given as a prophylactic in animal models, while other estrogens like ethinylestradiol and diethylstilbestrol were ineffective.
Compound: 1-Ethenyl-4-methylbenzene
SMILES: c1(ccc(C)cc1)C=C
InChIKey: JLBJTVDPSNHSKJ-UHFFFAOYSA-N
Synonyms: 1-Ethenyl-4-methylbenzene, 4-ethenylmethylbenzene, RefChem:907587, 4-Methylstyrene, P-Methylstyrene, 622-97-9, 1-Methyl-4-vinylbenzene, 4-VINYLTOLUENE, Methylstyrene, p-Vinyltoluene, Benzene, 1-ethenyl-4-methyl-, 1-p-Tolylethene, Styrene, p-methyl-, p-Methyl styrene, 1319-73-9, para-Methylstyrene, MFCD00008621, p-Methylstyrene, stabilized, HJ7H0G60Q0, DTXSID3020889, DTXCID10889, 4-Methylsytrene (stabilized with TBC), 54193-24-7, CAS-622-97-9, CCRIS 3488, HSDB 6503, EINECS 210-762-8, 1-methyl-4-vinyl-benzene, BRN 1209317, UNII-HJ7H0G60Q0, p-Methyl-styrene, paramethyl styrene, (4-Tolyl)ethene, p-MS, Poly(4-methylstyrene), poly(4-methyl styrene), METHYLSTYRENE, P-, SCHEMBL14911, 4-05-00-01369 (Beilstein Handbook Reference), SCHEMBL206278, SCHEMBL272564, 4-VINYLTOLUENE [HSDB], 1-(4-Methylphenyl)-1-ethene, SCHEMBL1003844, CHEMBL3187064, SCHEMBL17183024, SCHEMBL19640267, SCHEMBL21268219, SCHEMBL27579188, SCHEMBL27643778, CHEBI:173312, MSK28204, EINECS 215-292-7, Tox21_202394, Tox21_302751, EBC-80262, Benzene, ethenyl-, monomethyl deriv., AKOS009031478, MSK28204-100M, 4-Methylstyrene (stabilized with TBC), NCGC00249220-01, NCGC00256510-01, NCGC00259943-01, M0428, NS00019678, EN300-20627, 1-Methyl-4-vinylbenzene (stabilised with TBC), 4-Methylstyrene Solution in Methanol, 100ug/mL, F236761, Q2497958, F0001-1664, Z104479340, 1-Methyl-4-vinylbenzene contains 3,5-di-tert-butylcatechol as inhibitor, 4-Methylstyrene, 96%, contains 3,5-di-tert-butylcatechol as inhibitor, InChI=1/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H, 4-Methylstyrene, >=99.0%, contains ~0.005% 4-tert-butylcatechol as inhibitor, Poly(p -methylstyrene), Poly(4-vinyltoluene), 4-Methylstyrene homopolymer, p -Methylstyrene polymer
Theoretical properties:
molecular_formula: C9H10
molecular_weight: 118.18 g/mol
exact_mass: 118.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
boiling_point: 172 °C
melting_point: -37.8 °C
density: 0.9173 g/cu cm at 25 °C
solubility: In water, 89 mg/L at 25 °C
flash_point: 125 to 127 °F (NFPA, 2010)
vapor_pressure: 1.81 [mmHg]
Descriptions:
pubchem: 4-Methylstyrene is a member of styrenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Vinyltoluene is an organic compound with the formula CH3C6H4CH=CH2.  It is derivative of styrene and is used as a comonomer in the production of specialized polystyrenes.  It is produced by the dehydrogenation of 4-ethyltoluene. It is also sometimes used in the production of styrene-free polyester resin.
Compound: 4-Ethyltoluene
SMILES: c1(ccc(C)cc1)CC
InChIKey: JRLPEMVDPFPYPJ-UHFFFAOYSA-N
Synonyms: 4-Ethyltoluene, 1-Ethyl-4-methylbenzene, 622-96-8, P-ETHYLTOLUENE, Benzene, 1-ethyl-4-methyl-, p-Methylethylbenzene, Toluene, p-ethyl-, 4-Methylethylbenzene, p-Ethylmethylbenzene, 1-Methyl-4-ethylbenzene, G6JY83VLB5, DTXSID9029194, NSC-74177, DTXCID409194, RefChem:98927, 210-761-2, 1-Ethyl-4-methyl-benzene, para-Ethyltoluene, MFCD00009263, NSC 74177, CHEMBL195384, Ethyltoluene, p-, 4-ethyl-1-methylbenzene, EINECS 210-761-2, p-ethyl toluene, AI3-28772, CCRIS 8525, 1,4-methylethylbenzene, 4-Ethyltoluene 100 microg/mL in Methanol, para-ethyl-methyl-benzene, UNII-G6JY83VLB5, SCHEMBL40574, SCHEMBL51393, Benzene, 1-methyl-4-ethyl-, SCHEMBL137714, SCHEMBL191797, SCHEMBL217861, SCHEMBL455980, SCHEMBL570299, orb3023620, orb3026100, SCHEMBL3010404, SCHEMBL4519460, SCHEMBL8376275, WLN: 2R D1, SCHEMBL28238800, SCHEMBL28842279, MSK9071, 1-ETHYL 4-METHYL BENZENE, NSC74177, Tox21_200472, BDBM50167943, EBC-80271, MSK9071-100M, 4-Ethyltoluene, >=95.0% (GC), AKOS015889277, 4-Ethyltoluene, technical grade, 90%, NCGC00248643-01, NCGC00258026-01, AC-22323, CAS-622-96-8, SY035727, DB-073085, E0186, NS00002700, 4-ethyltoluene Solution in Methanol, 100ug/mL, EN300-220464, F14879, F235264, Q24300547, Z1255434762, InChI=1/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H
Theoretical properties:
molecular_formula: C9H12
molecular_weight: 120.19 g/mol
exact_mass: 120.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 3.0 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Ethyltoluene is an organic compound with the formula CH3C6H4C2H5.  It is one of three isomers of ethyltoluene, the other two isomers being 3-ethyltoluene and 2-ethyltoluene. All are colorless liquids and all are used for the production of specialty polystyrenes.
Compound: 4-OCTYNE
SMILES: C(#CCCC)CCC
InChIKey: GZTNBKQTTZSQNS-UHFFFAOYSA-N
Synonyms: 4-OCTYNE, Oct-4-yne, Dipropylacetylene, 1,2-Dipropylacetylene, IJI0Q2V1Z6, EINECS 217-730-2, UNII-IJI0Q2V1Z6, n-C3H7C.$.CC3H7, DTXSID6074338, RefChem:100251, DTXCID2036085, GZTNBKQTTZSQNS-UHFFFAOYSA-N, InChI=1/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H, 1942-45-6, MFCD00009471, 4-Octyne, 99%, 3-dithylacetylene, SCHEMBL55369, SCHEMBL293130, SCHEMBL2120750, SCHEMBL3407393, SCHEMBL3923587, SCHEMBL5167647, AKOS015903071, LS-13466, DB-044852, NS00026328, O0127, D91807, F494126, Q230017
Theoretical properties:
molecular_formula: C8H14
molecular_weight: 110.20 g/mol
exact_mass: 110.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Octyne, also known as dipropylethyne, is a type of alkyne with a triple bond at its fourth carbon (the '4-' indicates the location of the triple bond in the chain). Its formula is C8H14. 
4-Octyne forms with 5-decyne, 3-hexyne, and 2-butyne a group of symmetric alkynes.
Compound: 5-DECYNE
SMILES: C(#CCCCC)CCCC
InChIKey: JWBQJUFCNOLNNC-UHFFFAOYSA-N
Synonyms: 5-DECYNE, 1942-46-7, Dibutylacetylene, 1,2-Dibutylacetylene, 88G1AII0AH, NSC-135002, DTXSID70173038, RefChem:102443, DTXCID7095529, 679-715-0, dec-5-yne, MFCD00027277, 5-Decyne, 98%, NSC 135002, UNII-88G1AII0AH, SCHEMBL55033, SCHEMBL1117071, SCHEMBL2119404, SCHEMBL5855794, NSC135002, SBB008897, AKOS015843254, 5-C10H18, LS-13859, SY048465, DB-044853, CS-0066208, D1190, D73342, F124505, Q15718685
Theoretical properties:
molecular_formula: C10H18
molecular_weight: 138.25 g/mol
exact_mass: 138.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-Decyne, also known as dibutylethyne, is a type of alkyne with a triple bond at its fifth carbon (the '5-' indicates the location of the triple bond in the chain). Its formula is C10H18. Its density at 25 °C and otherwise standard conditions is 0.766 g/ml. The boiling point is 177 °C. The average molar mass is 138.25 g/mol.
5-Decyne forms a group of symmetric alkynes with 4-octyne, 3-hexyne, and  2-butyne.
Compound: N-Ethylhexedrone
SMILES: O=C(c1ccccc1)C(NCC)CCCC
InChIKey: CWNKMHIETKEBCA-UHFFFAOYSA-N
Synonyms: N-Ethylhexedrone, N-ethyl-Hexedrone, hexen, Ethyl-hexedrone, Ethyl-hex, hex-en, TAX3KSX6GY, Hexanophenone, 2-(ethylamino)-, alpha-ethylaminohexanophenone, 802857-66-5, 1-Hexanone, 2-(ethylamino)-1-phenyl-, DTXSID101018398, RefChem:830002, DTXCID001476541, N-Ethylhexedrone (Other names: alpha-ethylaminohexanophenone; 2-(ethylamino)-1-phenylhexan-1-one), 2-(ethylamino)-1-phenylhexan-1-one, UNII-TAX3KSX6GY, NEH, SCHEMBL29710426, CHEBI:183759, 2-Ethylamino-1-phenylhexan-1-one, PD043717, NS00097041, C22706
Theoretical properties:
molecular_formula: C14H21NO
molecular_weight: 219.32 g/mol
exact_mass: 219.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 16
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-Ethylaminohexanophenone is an aromatic ketone.
wikipedia: N-Ethylhexedrone (also known as α-ethylaminohexiophenone, α-EAHP, α-ethylamino-caprophenone, N-ethylnorhexedrone, Ethylnorhexedrone, Norhexedrone, Ethylhexedrone, hexen, and NEH) is a stimulant of the cathinone class that acts as a norepinephrine–dopamine reuptake inhibitor (NDRI) with IC50 inhibition values of 0.0978 and 0.0467 μM, respectively (97 nM and 46 nM). N-Ethylhexedrone was first mentioned in a series of patents by Boehringer Ingelheim in the 1960s which led to the development of the better-known drug methylenedioxypyrovalerone (MDPV). Since the mid-2010s, N-ethylhexedrone has been sold online as a designer drug.  In 2018, N-ethylhexedrone was the second most common drug of the cathinone class to be identified in Drug Enforcement Administration seizures.
N-Ethylhexedrone was first synthesized by Boehringer Ingelheim in 1964. It appears to have emerged on the online research chemical market in late 2015. It is an example of a novel psychoactive substance specifically chosen to mimic the features of prohibited substances and bypass drug laws. It is one of a number of substances collectively referred to as "bath salts".
User reports characterize N-ethylhexedrone as having euphoric stimulant effects comparable to those of crack cocaine and α-PVP-type compounds, particularly when they are insufflated or vaporized. Like other substituted cathinones, N-ethylhexedrone has gained notoriety for its association with compulsive redosing and addictive behaviors when abused.