JAZL/ChemGist-CHON huggingface dataset:
Compound: 18-methoxycoronaridine
SMILES: O=C(OC)[C@]12c3[nH]c4ccccc4c3CCN5[C@H]1[C@H](C[C@H](C2)C5)CCOC
InChIKey: DTJQBBHYRQYDEG-SVBQBFEESA-N
Synonyms: 18-methoxycoronaridine, (-)-18-Methoxycoronaridine, 18-MC compound, Ibogamine-18-carboxylic acid, 21-methoxy-, methyl ester, 308123-60-6, KX8NQX91Z8, ZOLUNICANT, (-)-, DTXSID40437331, RefChem:908273, DTXCID20388155, methyl (1S,15R,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo(13.3.1.0^(2,10).0^(4,9).0^(13,18))nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate, Zolunicant, 188125-42-0, (+/-)-18-Methoxycoronaridine, 18-Methoxycoronaridine, (+/-)-, Zolunicant [USAN], UNII-VG463BM9RL, VG463BM9RL, Ibogamine-18-carboxylic acid, 21-methoxy-, methyl ester, (+/-)-, WHO 11905, methyl (1S,15R,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate, 18-MC, UNII-KX8NQX91Z8, zolunicant [INN], (+/-)-18-MC, 18-MC, (+/-)-, MM-110, DB15096, DA-59311, HY-147428, CS-0564227, methyl (6S,6aS,7R,9R,11S)-7-(2-methoxyethyl)-7,8,9,10,12,13-hexahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6(6aH)-carboxylate
Theoretical properties:
molecular_formula: C22H28N2O3
molecular_weight: 368.5 g/mol
exact_mass: 368.20999276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 54.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 18-Methoxycoronaridine (18-MC; developmental code name MM-110), also known as zolunicant (INNTooltip International Nonproprietary Name), is a derivative of ibogaine invented in 1996 by the research team around the pharmacologist Stanley D. Glick from the Albany Medical College and the chemists Upul K. Bandarage and Martin E. Kuehne from the University of Vermont. In animal studies it has proven to be effective at reducing self-administration of morphine, cocaine, methamphetamine, nicotine, and sucrose. It has also been shown to produce anorectic effects in obese rats, most likely due to the same actions on the reward system which underlie its anti-addictive effects against drug addiction.
18-MC was originally developed by Savant HWP and later acquired by MindMed in 2019 for development as a treatment for opioid use disorder. A Phase 1 trial in healthy volunteers was completed in 2022 with favorable safety and tolerability. Due to strategic reprioritization, MindMed discontinued active development of MM-110 in 2023 and has been seeking non-dilutive funding or partners to potentially restart the program; as of 2025 the program remains shelved. A separate Phase 2 trial in Brazil for cutaneous leishmaniasis (initiated 2017) has unknown status with no published results.
Compound: 2,4,6-tris(trinitromethyl)-1,3,5-triazine
SMILES: O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])c1nc(nc(n1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: MTNISTQLDNOGTM-UHFFFAOYSA-N
Synonyms: 2,4,6-tris(trinitromethyl)-1,3,5-triazine, 161870-33-3, RefChem:82186, SCHEMBL12990073, DTXSID901027076, Q751692
Theoretical properties:
molecular_formula: C6N12O18
molecular_weight: 528.14 g/mol
exact_mass: 527.94535120 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 21
rotatable_bond_count: 3
heavy_atom_count: 36
topological_polar_surface_area: 451 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,4,6-Tris(trinitromethyl)-1,3,5-triazine is a chemical compound that is a derivative of triazine first prepared in 1995. It is synthesized by destructive nitration of 2,4,6-tricarboxyl-1,3,5-triazine. It is noteworthy for having more nitro groups than it does carbon atoms, thus potentially being useful as an oxygen source, or added to oxygen-poor explosives to increase their power.
Derivatives have been prepared by nucleophilic displacement of the nitro groups with azide and hydrazine.
Compound: Fenchol
SMILES: OC1C2(CC(C1(C)C)CC2)C
InChIKey: IAIHUHQCLTYTSF-UHFFFAOYSA-N
Synonyms: Fenchol, FENCHYL ALCOHOL, 1632-73-1, 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol, 2-Fenchanol, 1,3,3-TRIMETHYL-2-NORBORNANOL, FEMA No. 2480, Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, 1,3,3-Trimethylbicyclo(2.2.1)heptan-2-ol, DTXSID1041970, Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, 410Q2GK1HF, DTXCID9021970, RefChem:140115, 2,2,4-trimethylbicyclo(2.2.1)heptan-3-ol, 216-639-5, 2-Norbornanol, 1,3,3-trimethyl-, 3,3-Dimethyl-8,9-dinorbornan-2-ol, alpha-Fenchol, MFCD00066640, fenchylic alcohol, FENCHYL ALCOHOL (OD), .alpha.-Fenchol, (1R)-(+)-Fenchyl alcohol, Fenchol, exo-, 1,3,3-trimethylnorbornan-2-ol, EINECS 216-639-5, UNII-410Q2GK1HF, AI3-00733, Camphor EP Impurity F, SCHEMBL58038, (1S,2S,4R)-1,3,3-Trimethyl-bicyclo[2.2.1]heptan-2-ol, orb1301646, SCHEMBL6057045, 1,3,3-Trimethyl-2-norborneol, CHEMBL1907996, FEMA 2480, Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, (1R-endo)-, HY-N7107, PAA57574, Tox21_303498, MSK014095, s5379, SBB087035, AKOS006230299, CCG-266251, EBC-617610, SMP2_000026, NCGC00257282-01, BS-16080, DA-63408, SY115529, CAS-1632-73-1, CS-0081213, F0921, NS00012482, NS00080127, ST50308311, D70275, EN300-296384, 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol #, AB-131/40897226, F436666, Q417941, exo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol(fenchol)
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 201.00 to 202.00 °C. @ 760.00 mm Hg
melting_point: 35.00 to 40.00 °C. @ 760.00 mm Hg
solubility: Soluble in vegetable oils; Very slightly soluble in water
Descriptions:
chebi: A fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1<i>S</i>,2<i>S</i>,4<i>R</i> stereoisomer).
chembl: FENCHYL ALCOHOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Fenchol or 1,3,3-trimethyl-2-norbornanol is a monoterpenoid and an isomer of borneol. It is a colorless or white solid.  It occurs widely in nature.
The naturally occurring enantiomere (1R)-endo-(+)-fenchol is used extensively in perfumery. Fenchol gives basil its characteristic scent, and comprises 15.9% of the volatile oils of some species of Aster.
It is biosynthesized from geranyl pyrophosphate via isomerization to linalyl pyrophosphate.
Oxidation of fenchol gives fenchone.
Compound: 4-Ethyl-2-methoxyphenol
SMILES: O(c1c(O)ccc(c1)CC)C
InChIKey: CHWNEIVBYREQRF-UHFFFAOYSA-N
Synonyms: 4-Ethyl-2-methoxyphenol, 2785-89-9, 4-Ethylguaiacol, 2-Methoxy-4-ethylphenol, p-Ethylguaiacol, PHENOL, 4-ETHYL-2-METHOXY-, Guaiacol, 4-ethyl-, 4-Hydroxy-3-methoxyethylbenzene, FEMA No. 2436, DTXSID0047038, C9NFD83BJ5, NSC-82313, DTXCID8027038, RefChem:522862, 220-500-4, Guaiacyl ethane, Homocresol, 4-ethyl-2-methoxy-phenol, 4-ethyl guaiacol, 4-Hydroxy-3-methoxy ethylbenzene, MFCD00038714, Guaiacol, 4-ethyl, 4-Hydroxy-3-methoxyphenylethane, p-Ethyl-2-methoxyphenol, 1-Hydroxy-2-methoxy-4-ethylbenzene, 4-Ethyl-2-metoxy phenol, Phenol, 2-methoxy-4-ethyl, CHEMBL3186900, 4-Ethyl-2-methoxyphenol (4-ethylguaiacol), NSC 82313, UNII-C9NFD83BJ5, p-ethyl guaiacol, 4-Ethyl guiacol, 4-ethyl-guaiacol, EINECS 220-500-4, UNII-BX3THX8LT4, 4-Ethylguaiacol, Natural, BX3THX8LT4, 4-Ethyl-2-methoxy phenol, SCHEMBL109504, 4-Ethylguaiacol, natural, FG, orb1680012, SCHEMBL1803075, SCHEMBL2122286, SCHEMBL3199686, 4-ETHYLGUAIACOL [FHFI], 4-ETHYL GUAIACOL [FCC], SCHEMBL28640540, SCHEMBL29455076, FEMA 2436, CHEBI:179252, NSC82313, 4-Ethylguaiacol, analytical standard, Tox21_302308, BDBM50548721, MSK010011, SBB008068, AKOS015851764, 4-Ethylguaiacol, >=98%, FCC, FG, CCG-356437, CS-W018090, DS-4664, EBC-627166, FE00983, Ethylguiacol (4-ethyl-2-methoxyphenol), NCGC00256287-01, AC-15463, SY001597, CAS-2785-89-9, DB-003479, 4-Ethylguaiacol 1000 microg/mL in Methanol, E0353, NS00012404, ST45029108, D90493, EN300-120486, F242590, Q229953, Z57234301, InChI=1/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H
Theoretical properties:
molecular_formula: C9H12O2
molecular_weight: 152.19 g/mol
exact_mass: 152.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 235.00 to 236.00 °C. @ 760.00 mm Hg
melting_point: -7 °C
density: 1.056-1.066
solubility: slightly soluble in water; miscible in oils
Descriptions:
pubchem: 4-Ethyl-2-methoxyphenol is a member of phenols and a member of methoxybenzenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Guaiacol () is an organic compound with the formula C6H4(OH)(OCH3). It is a phenolic compound containing a methoxy functional group. Guaiacol appears as a viscous colorless oil, although aged or impure samples are often yellowish.  It occurs widely in nature and is a common product of the pyrolysis of wood.
SMILES: O=C1C(=CC[C@@H](C1)C(C(=O)O)=C)C
InChIKey: BPJKNHQCPHBIAR-QMMMGPOBSA-N
Theoretical properties:
molecular_formula: C10H12O3
molecular_weight: 180.20 g/mol
exact_mass: 180.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Hexacene
SMILES: c12c(cc3cc4ccccc4cc3c1)cc5cc6ccccc6cc5c2
InChIKey: QSQIGGCOCHABAP-UHFFFAOYSA-N
Synonyms: Hexacene, 258-31-1, CHEBI:33152, DTXSID00180457, RefChem:145902, DTXCID10102948, Hexacene, Technical Grade, hexacen, SCHEMBL25125, SCHEMBL21461252, SCHEMBL28474556, SCHEMBL29559061, QSQIGGCOCHABAP-UHFFFAOYSA-N, DB-243578, ST45022250, Q416144
Theoretical properties:
molecular_formula: C26H16
molecular_weight: 328.4 g/mol
exact_mass: 328.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 26
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexacene is an acene that consists of six ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of hexacenes.
chebi: An acene that consists of six <em>ortho</em>-fused benzene rings in a rectilinear arrangement.
wikipedia: Hexacene is an aromatic compound consisting of six linearly-fused benzene rings. It is a blue-green, air-stable solid with low solubility.
Hexacene is one of a series of linear polycyclic molecules created by such aromatic ring fusions, a series termed acenes; the previous in the series is pentacene (with five fused rings) and the next is heptacene (with seven). It and other acenes and their derivatives have been investigated in potential applications related to organic semiconductors.  Like larger acenes, hexacene is poorly soluble, but derivatives have been prepared with improved solubility, such as 6,15-Bis(tri-t-butylsilylethynyl)hexacene, which melts with decomposition at 96 °C.
Compound: 1-NONENE
SMILES: C(=C)CCCCCCC
InChIKey: JRZJOMJEPLMPRA-UHFFFAOYSA-N
Synonyms: 1-NONENE, 124-11-8, NONYLENE, n-Non-1-ene, alpha-Nonene, Nonene, 1-, Nonene-(1), 1-N-None, UNII-YPK83LUD6G, YPK83LUD6G, NSC 73961, HSDB 1081, EINECS 204-681-7, NSC-73961, 1-N-NONENE, DTXSID2059562, FEMA NO. 4651, CHEBI:77443, N-HEPTYLETHYLENE, 1-NONYLENE, RefChem:25828, DTXCID3033806, 204-681-7, non-1-ene, NONENE, Propylene trimer, MFCD00009568, NSC73961, .ALPHA.-NONENE, 1-Nonene, 96%, 1-NONENE [HSDB], SCHEMBL8256, NCIOpen2_000424, SCHEMBL22589, 1-Nonene, analytical standard, SCHEMBL131546, SCHEMBL296529, SCHEMBL298912, SCHEMBL368696, SCHEMBL1101182, SCHEMBL1453986, SCHEMBL2119942, SCHEMBL3215154, SCHEMBL3461781, SCHEMBL3821060, SCHEMBL3823966, SCHEMBL6658258, SCHEMBL8676090, SCHEMBL8823984, SCHEMBL9937190, LMFA11000323, MSK3544-100M, SBB060474, AKOS009157987, 1-C9H18, 31387-92-5, BP-14246, FN162107, 1-Nonene Solution in Methanol, 100ug/mL, DB-041765, N0295, N0613, NS00020969, ST51046651, D91747, F200049, Q15687205
Theoretical properties:
molecular_formula: C9H18
molecular_weight: 126.24 g/mol
exact_mass: 126.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 6
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Strong, grassy, onion, rancid
boiling_point: 297 °F at 760 mmHg (USCG, 1999)
melting_point: -115 °F (USCG, 1999)
density: 0.733 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Insol in water, soluble in alcohol
flash_point: 78 °F (USCG, 1999)
vapor_pressure: 10.86 mmHg (USCG, 1999)
Descriptions:
pubchem: 1-nonene is an alkene that is nonane containing one double bond located at position 1. It has a role as a mammalian metabolite and a plant metabolite.
chebi: An alkene that is nonane containing one double bond located at position 1.
wikipedia: Nonene is an alkene with the molecular formula C9H18. Many structural isomers are possible, depending on the location of the C=C double bond and the branching of the other parts of the molecule. Industrially, the most important nonenes are trimers of propene: Tripropylene. This mixture of branched nonenes is used in the alkylation of phenol to produce nonylphenol, a precursor to detergents, which are also controversial pollutants.
SMILES: O=NN/N=C/C=C/C=C/C/C=C/CCC
InChIKey: NKTGCVUIESDXPU-YLEPRARLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A nitroso compound that is <em>N</em>-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters.
chembl: TRIACSIN C is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Tricyclobutenobenzene
SMILES: c12c(c3c(CC3)c4c1CC4)CC2
InChIKey: MTPUNWSZJLTTLU-UHFFFAOYSA-N
Synonyms: Tricyclobutenobenzene, 60323-52-6, DTXSID70209083, RefChem:1099639, DTXCID90131574, Tetracyclo(8.2.0.02,5.06,9)dodeca-1,5,9-triene, Tricyclobutabenzene, SCHEMBL6278337, Q1913991, Tetracyclo[8.2.0.0~2,5~.0~6,9~]dodeca-1,5,9-triene
Theoretical properties:
molecular_formula: C12H12
molecular_weight: 156.22 g/mol
exact_mass: 156.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a partial list of molecules that contain 12 carbon atoms.
Compound: 4-NITROACETANILIDE
SMILES: O=[N+]([O-])c1ccc(NC(=O)C)cc1
InChIKey: NQRLPDFELNCFHW-UHFFFAOYSA-N
Synonyms: 4-NITROACETANILIDE, RefChem:858138, N-(4-Nitrophenyl)acetamide, 4'-Nitroacetanilide, 104-04-1, P-Nitroacetanilide, N-Acetyl-4-nitroaniline, p-Acetamidonitrobenzene, p-Nitrophenylacetanilide, Acetamide, N-(4-nitrophenyl)-, N-Acetyl-p-nitroaniline, Acetanilide, p-nitro-, Acetanilide, 4'-nitro-, Acetic acid 4-nitroanilide, NSC 1315, MFCD00007303, N-(4-Nitro-phenyl)-acetamide, NSC-1315, PH3B066365, CCRIS 5566, EINECS 203-169-0, N-(p-Nitrophenyl)acetamide, AI3-01545, UNII-PH3B066365, p-acetamino nitrobenzene, Maybridge1_001346, WLN: WNR DMV1, 4-Nitroacetanilide, 98%, 4-(Acetylamino)nitrobenzene, N-Acetyl-4-nitrobenzenamine, 1-Nitro-4-acetylaminobenzene, 4\'-NITROACETANILIDE, N-(4-nitrophenyl)-acetamide, SCHEMBL642700, Acetamide,N-(4-nitrophenyl)-, CHEMBL131469, SCHEMBL6631700, SCHEMBL7405347, P-NITROACETANILIDE [MI], DTXSID5059290, HMS545F04, NSC1315, AB9858, SBB058050, STK004304, AKOS003237246, FN71072, SY106175, DB-040507, CS-0128761, N0108, NS00023276, ST45053120, 10.14272/NQRLPDFELNCFHW-UHFFFAOYSA-N, 7E-925, doi:10.14272/NQRLPDFELNCFHW-UHFFFAOYSA-N, F038239, Q7041448, N-ACETYL-4-NITROANILINE; Acetanilide,4'-nitro; 4'-Nitroacetanilide, VYZ
Theoretical properties:
molecular_formula: C8H8N2O3
molecular_weight: 180.16 g/mol
exact_mass: 180.05349212 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 74.9 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: 4-Nitroacetanilide is a chemical compound which is a nitro derivative of acetanilide.  There are two other isomers of nitroacetanilide, 2-nitroacetanilide and 3-nitroacetanilide.
4-Nitroacetanilide is used as in intermediate in the production of some dyes.
Compound: 1-OCTADECENE
SMILES: C(=C)CCCCCCCCCCCCCCCC
InChIKey: CCCMONHAUSKTEQ-UHFFFAOYSA-N
Synonyms: 1-OCTADECENE, 112-88-9, Octadec-1-ene, alpha-Octadecene, H5ZUQ6V4AK, DTXSID3026932, NSC-66460, DTXCID106932, CHEBI:30824, RefChem:6721, 204-012-9, OCTADECENE, .alpha.-Octadecene, Octadecene-1, 27070-58-2, MFCD00009003, 1-Octadecene, analytical standard, alpha-octadecylene, Octadecylene alpha-, UNII-H5ZUQ6V4AK, 1-octadecen, octadeca-1-ene, Neodene 18, EINECS 204-012-9, EINECS 248-205-6, NSC 66460, Octadecylene .alpha.-, Octadecylene, .alpha.-, AI3-06521, OCTADECENE, 1-, EC 204-012-9, EC 248-205-6, SCHEMBL18904, SCHEMBL28863, SCHEMBL103181, SCHEMBL560238, orb1984115, SCHEMBL1421178, SCHEMBL1454349, SCHEMBL1785452, SCHEMBL5506099, SCHEMBL9458304, CHEMBL3187417, SCHEMBL11790787, SCHEMBL18260100, SCHEMBL18260101, SCHEMBL21523251, NSC66460, Tox21_202739, 1-Octadecene, >=95.0% (GC), LMFA11000325, SBB009114, 1-Octadecene, technical grade, 90%, AKOS015904365, 1-Octadecene, technical, ~85% (GC), 1-octadecene [standard material for gc], NCGC00260287-01, BS-42192, CAS-112-88-9, FO171298, DB-041130, NS00006856, O0008, S0348, ST51046652, F71291, F098821, Q10859725
Theoretical properties:
molecular_formula: C18H36
molecular_weight: 252.5 g/mol
exact_mass: 252.281701148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 15
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000675 [mmHg]
Descriptions:
pubchem: Octadec-1-ene is an octadecene with unsaturation at C-1.
chebi: An octadecene with unsaturation at C-1.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Octadecene is a long-chain hydrocarbon and an alkene with the molecular formula CH2=CH(CH2)15CH3.  It is one of many isomers of octadecene.  Classified as an alpha-olefin, 1-octadecene is the longest alkene that is liquid at room temperature.
Compound: Chrysanthenone
SMILES: O=C1C2C(=CCC1C2(C)C)C
InChIKey: IECBDTGWSQNQID-UHFFFAOYSA-N
Synonyms: Chrysanthenone, 2-Pinen-7-one, 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-one, DTXSID80894868, 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-one, 473-06-3, 2,7,7-trimethylbicyclo(3.1.1)hept-2-en-6-one, 4,6,6-trimethylbicyclo(3.1.1)hept-3-en-7-one, RefChem:910226, DTXCID201011133, 841NXH6XEV, (+)-Chrysanthenone, Bicyclo[3.1.1]hept-2-en-6-one, 2,7,7-trimethyl-, AC1L9CVQ, CHEBI:19, CHEBI:3681, SCHEMBL2384039, C09843, Q5114549, 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-one #
Theoretical properties:
molecular_formula: C10H14O
molecular_weight: 150.22 g/mol
exact_mass: 150.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Chrysanthenone is a monoterpenoid.
wikipedia: Chrysanthenone  (C10H14O) is a terpenoid. It can be produced from its isomer verbenone in a photochemical rearrangement reaction.
Compound: 31906-04-4
SMILES: O=CC1CC=C(CCCC(O)(C)C)CC1
InChIKey: ORMHZBNNECIKOH-UHFFFAOYSA-N
Synonyms: 31906-04-4, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde, hydroxyisohexyl 3-cyclohexene carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde, Liral, 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-, QUE43B9Z2Q, DTXSID1027970, DTXCID607970, RefChem:789491, 250-863-4, Lyral, 4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde, MFCD00019423, 4-(4-Hydroxy-4-methylpentyl)-cyclohex-3-enecarbaldehyde, EINECS 250-863-4, UNII-QUE43B9Z2Q, BRN 2046455, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde; 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexenecarboxaldehyde; 4-(4-Methyl-4-hydroxyamyl)cyclohex-3-ene carboxaldehyde; Landolal; Liral, SCHEMBL112060, CHEMBL3182066, Lyral pound notmixture of isomers, MSK3313, GBA90604, Tox21_200394, AKOS015918009, FS-4825, HY-W035214, NCGC00248589-01, NCGC00257948-01, SY108276, CAS-31906-04-4, DB-068548, CS-0085252, NS00012642, C74637, F079459, Q5955634, 4-(4-hydroxy-4-methylpentyl)-3-cyclohexenecarbaldehyde, 4-(4-hydroxy-4-methyl-pentyl)cyclohex-3-ene-1-carbaldehyde, 4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde,mixture of isomers, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde (mixture of isomers), 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde 2000 microg/mL in Methanol, 3-Cyclohexene-1-Carboxaldehyde, 4-(4-Hydroxy-4-Methylpentyl)-; 3-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde
Theoretical properties:
molecular_formula: C13H22O2
molecular_weight: 210.31 g/mol
exact_mass: 210.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LYRAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Hydroxymethylpentylcyclohexenecarboxaldehyde (HMPCC) is a synthetic fragrance known by the trade names Lyral, Kovanol, Mugonal, Landolal.  It is found in some soaps, eau de toilettes, aftershaves and deodorants.
Compound: Ethylone
SMILES: O=C(c1cc2OCOc2cc1)C(NCC)C
InChIKey: MJEMIOXXNCZZFK-UHFFFAOYSA-N
Synonyms: Ethylone, bk-MDEA, 2-ethylamino-1-(3,4-methylenedioxyphenyl)propan-1-one, 1112937-64-0, 3,4-Methylenedioxy-N-ethylcathinone, L91C78FW96, J2.528.311B, DTXSID20894842, 2-Ethylammonio-1-(3,4-methylenedioxyphenyl)propane-1-one chloride, RefChem:139193, DTXCID701324404, UNII-L91C78FW96, MDEC, BK-MDE, SCHEMBL2641160, 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one, SCHEMBL29362251, 1-(2H-1,3-Benzodioxol-5-yl)-2-(ethylamino)propan-1-one, MJEMIOXXNCZZFK-UHFFFAOYSA-N, WZB82059, NS00001425, C22709, Q5404507, 1-(BENZO(D)(1,3)DIOXOL-5-YL)-2-(ETHYLAMINO)PROPAN-1-ONE, 1-PROPANONE, 1-(1,3-BENZODIOXOL-5-YL)-2-(ETHYLAMINO)-
Theoretical properties:
molecular_formula: C12H15NO3
molecular_weight: 221.25 g/mol
exact_mass: 221.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ethylone, also known as 3,4-methylenedioxy-N-ethylcathinone (MDEC, βk-MDEA), is a recreational designer drug of the phenethylamine, amphetamine, and cathinone chemical classes. It is the β-keto analogue of MDEA ("Eve"). Ethylone has only a short history of human use and is reported to be less potent than its relative methylone. In the United States, it began to be found in cathinone products in late 2011.
Very little data exists about the pharmacological properties, metabolism, and toxicity of ethylone, and although several ethylone-related deaths have been reported, the cause of death was not due to ingestion of ethylone.