JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,2-DIHYDRONAPHTHALENE
SMILES: c12c(cccc1)CCC=C2
InChIKey: KEIFWROAQVVDBN-UHFFFAOYSA-N
Synonyms: 1,2-DIHYDRONAPHTHALENE, 447-53-0, Dialin, 1,2-Dialin, Diolin, Naphthalene, 1,2-dihydro-, NSC-28463, C765E5F653, CHEBI:38142, DTXSID30858713, RefChem:411707, DTXCID20809456, 207-183-8, delta1-Dialin, DIHYDRONAPHTHALENE, Naphthalene, dihydro-, MFCD00001672, 1,2-dihydro-naphthalene, Delta(1)-dialin, 29828-28-2, Dialin (VAN), dihydronapthalene, 3,4-dihydronaphthalene, EINECS 207-183-8, NSC 28463, .delta.1-Dialin, 1,2-dihydronapthalene, Naphthalene,2-dihydro-, SCHEMBL23520, SCHEMBL38097, WLN: L66 BUT&J, SCHEMBL152378, SCHEMBL155336, SCHEMBL156592, SCHEMBL160705, SCHEMBL240896, 1,2-Dihydronaphthalene, 98%, orb3023679, SCHEMBL1311436, SCHEMBL2070880, SCHEMBL7852531, SCHEMBL9819931, SCHEMBL11140503, SCHEMBL11333867, SCHEMBL21122084, SCHEMBL29385098, UNII-C765E5F653, AAA44753, NSC28463, AKOS001369096, CS-W004318, FS-4790, SY050004, 1,2-Dihydronaphthalene, analytical standard, D0585, NS00043976, EN300-27116, H10885, F350490, doi:10.14272/KEIFWROAQVVDBN-UHFFFAOYSA-N.1, Q2092736, Z237493310, InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H
Theoretical properties:
molecular_formula: C10H10
molecular_weight: 130.19 g/mol
exact_mass: 130.078250319 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:
vapor_pressure: 0.28 [mmHg]
Descriptions:
pubchem: 1,2-dihydronaphthalene is a dihydronaphthalene hydrogenated at C-1 and C-2.
chebi: A dihydronaphthalene hydrogenated at C-1 and C-2.
wikipedia: Dialin (1,2-dihydronaphthalene) is a hydrocarbon with the chemical formula C10H10.  It is related to naphthalene by the addition of two H atoms.  It is a colorless oil.  The compound can be prepared by dehydration of 1,2,3,4-tetrahydro-1-naphthol.
Compound: NEOPENTYL ALCOHOL
SMILES: OCC(C)(C)C
InChIKey: KPSSIOMAKSHJJG-UHFFFAOYSA-N
Synonyms: NEOPENTYL ALCOHOL, 75-84-3, 2,2-Dimethyl-1-propanol, 2,2-dimethylpropan-1-ol, 2,2-Dimethylpropanol, tert-Butylcarbinol, Neoamyl alcohol, Neopentanol, 1-Propanol, 2,2-dimethyl-, tert-Butyl carbinol, 2,2-Dimethylpropyl alcohol, 5I067PJD7S, DTXSID9052501, RefChem:832324, DTXCID3031074, 200-907-3, Neopentylalcohol, MFCD00004682, 2,2,2-Trimethylethanol, 2,2-dimethyl-propan-1-ol, UNII-5I067PJD7S, HSDB 103, EINECS 200-907-3, 2-Methyl-isobutanol, 2,2-dimethyl propanol, 2,2-dimethyl-propanol, AI3-20879, SCHEMBL5827, 2,2,-dimethyl-1-propanol, (CH3)3CCH2OH, 2,2-dimethyl-propyl alcohol, SCHEMBL15361, SCHEMBL93438, SCHEMBL647844, SCHEMBL905405, 2,2-dimethyl -propyl alcohol, NEOPENTYL ALCOHOL [MI], CHEMBL458630, SCHEMBL3024112, SCHEMBL3033018, SCHEMBL6251504, SCHEMBL6272124, NEOPENTYL ALCOHOL [HSDB], SCHEMBL18035705, 2,2-Dimethyl-1-propanol, 99%, AKOS009156382, EBC-618133, FD37777, BP-20655, DB-027517, D0792, NS00001360, EN300-64294, D78368, F094979, 2,2-Dimethyl-1-propanol, purum, >=97.0% (GC), Q3270847, Z397587176, InChI=1/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H
Theoretical properties:
molecular_formula: C5H12O
molecular_weight: 88.15 g/mol
exact_mass: 88.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CRYSTALS
color: CRYSTALS
odor: PEPPERMINT ODOR
boiling_point: 114 °C
melting_point: 53 °C
density: 0.812 @ 20 °C/4 °C
solubility: MISCIBLE WITH ALC, ETHER; IN WATER: ABOUT 3.5% @ 25 °C
flash_point: 98 °F (37 °C) (CLOSED CUP)
vapor_pressure: 16.0 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Neopentyl alcohol is a compound with formula (CH3)3CCH2OH. It is a colorless solid. The compound is one of the eight isomers of pentyl alcohol.
Compound: 2-HEXANOL
SMILES: OC(CCCC)C
InChIKey: QNVRIHYSUZMSGM-UHFFFAOYSA-N
Synonyms: 2-HEXANOL, hexan-2-ol, 626-93-7, 2-Hydroxyhexane, 2-Hexyl Alcohol, 9CDT0V6T4P, NSC-3706, CHEBI:88370, DTXSID30893088, (+-)-2-Hexanol, RefChem:909857, DTXCID70811105, 210-971-4, (+/-)-2-Hexanol, MFCD00004585, n-C4H9CH(OH)CH3, 54972-97-3, 2-Hexanol, (S)-, Hexan-2-ol; 2-Hexanol, 69203-06-1, sec-Hexanol, s-(+)-2-hexanol, Pentanol, methyl-, n-Butylmethylcarbinol, 1-Pentanol, methyl-, METHYLBUTYLCARBINOL, NSC 3706, EINECS 210-971-4, BRN 1718996, 2-aHexanol, n-Hexan-2-ol, Hexanol-(2), Butyl methyl carbinol, (RS)-2-hexanol, 2-Hexanol, 99%, DL-HEXAN-2-OL, UNII-9CDT0V6T4P, 2-Hexanol, >=98%, SCHEMBL15073, SCHEMBL15074, SCHEMBL93196, 37769-60-1, 4-01-00-01708 (Beilstein Handbook Reference), CHEMBL45425, SCHEMBL269855, SCHEMBL270172, SCHEMBL271353, SCHEMBL580161, 1-PENTANOL , METHYL-, 2-Hexanol, analytical standard, SCHEMBL3036300, SCHEMBL7444941, SCHEMBL8014514, SCHEMBL9021358, SCHEMBL9021523, SCHEMBL9021849, 2-Hexanol, (.+/-.)-, NSC3706, LMFA05000467, SBB061290, AKOS009156480, (+/-)-1-METHYL-1-PENTANOL, EBC-627237, BS-22913, DB-016694, DB-323114, H0131, NS00012563, ST51047320, EN300-107421, Q77003, F240670, 20281-86-1
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 136 °C
density: Relative density (water = 1): 0.8
solubility: Solubility in water: poor
flash_point: 41 °C
vapor_pressure: 2.49 [mmHg]
Descriptions:
pubchem: Hexan-2-ol is a hexanol in which the hydroxy group is at position 2. It has a role as a semiochemical, a plant metabolite and a human metabolite. It is a hexanol and a secondary alcohol.
chebi: A hexanol in which the hydroxy group is at position 2.
chembl: 2-HEXANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Hexanol (hexan-2-ol) is a six-carbon alcohol in which the hydroxy group (OH) is located on the second carbon atom. Its chemical formula is C6H14O or C6H13OH.  It is an isomer of the other hexanols. 2-Hexanol has a chiral center and can be resolved into two different enantiomers.
Its toxicity is based on metabolism to hexane-2,5-dione.
Compound: SCHEMBL2056834
SMILES: O=[N+]([O-])c1nnnc(c1[N+](=O)[O-])[N+](=O)[O-]
InChIKey: QHHATGLDAJAQBL-UHFFFAOYSA-N
Synonyms: SCHEMBL2056834
Theoretical properties:
molecular_formula: C3N6O6
molecular_weight: 216.07 g/mol
exact_mass: 215.98793174 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 176 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 2,4,6-trinitro-1,3,5-triazine
SMILES: O=[N+]([O-])c1nc([N+](=O)[O-])nc(n1)[N+](=O)[O-]
InChIKey: NPNRPQIHDJKWMW-UHFFFAOYSA-N
Synonyms: 2,4,6-trinitro-1,3,5-triazine, 140218-59-3, DTXSID10621341, RefChem:245852, DTXCID00572095, SCHEMBL2042482, Q7842523
Theoretical properties:
molecular_formula: C3N6O6
molecular_weight: 216.07 g/mol
exact_mass: 215.98793174 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 176 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Trinitrotriazine, or 2,4,6-trinitro-1,3,5-triazine, is a theoretical explosive compound. Synthesis of this compound has been elusive despite its simple structure, as conventional nitration of triazine becomes increasingly more difficult as more nitro groups are added. A successful route would more likely proceed by trimerisation of nitryl cyanide. The precursor nitryl cyanide was first synthesized by Rahm et al. in 2014.
Trinitrotriazine has a neutral oxygen balance, potentially making it a very powerful explosive, though calculations predict it would be fairly unstable and inferior to the related compound 3,6-dinitro-1,2,4,5-tetrazine.
Compound: SCHEMBL341427
SMILES: O=C(c1c2c3c(O[C@@H]4[C@@]35[C@@H](C=C[C@@H]4O)[C@@H](C2)N(C)CC5)c(c1)O)C
InChIKey: DUAISAINBBQDAF-LEPYJNQMSA-N
Synonyms: SCHEMBL341427
Theoretical properties:
molecular_formula: C19H21NO4
molecular_weight: 327.4 g/mol
exact_mass: 327.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 70 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ethyl diazoacetate
SMILES: O=C(OCC)C=[N+]=[N-]
InChIKey: YVPJCJLMRRTDMQ-UHFFFAOYSA-N
Synonyms: Ethyl diazoacetate, 623-73-4, Diazoacetic ester, Ethyldiazoacetate, DAAE, Ethoxycarbonyldiazomethane, Diazoacetic acid, ethyl ester, N84B835FMR, NSC-79147, DTXSID10878732, RefChem:132757, DTXCID201016771, 210-810-8, Ethyl 2-diazoacetate, ethyl2-diazoacetate, Diazoacetic acid ethyl ester, Ethyl-2-diazoacetate, ACETIC ACID, DIAZO-, ETHYL ESTER, diazo-acetic acid ethyl ester, MFCD00001989, Diazoessigsaeure-aethylester, Ethyl Diazoacetate (>90%), Ethyl diazoacetate Contains =13 wt. % Dichloromethane, 492994-20-4, Ethyl diazo acetate, CCRIS 1403, EINECS 210-810-8, Diazoessigsaeure-aethylester [German], NSC 79147, UNII-N84B835FMR, AI3-52121, ethyl diazoethanoate, Ethyl diazoacetate, purum, SCHEMBL4412, DIAZOACETIC ESTER [MI], CHEMBL4212182, YVPJCJLMRRTDMQ-ONEGZZNKSA-N, Acetic acid, diazo-, ethyl ester;, NSC79147, BBL102482, STL556285, AKOS005259800, AKOS037517259, LS-12985, Tenofovir Disoproxil Fumarate Impurity 186, NS00043363, EN300-36592, D87242, F520479, Q3026455, Ethyldiazoacetate, contains 15 wt. % dichloromethane, Ethyl 2-diazoacetate (contains 4-13% Dichloromethane), Ethyl diazoacetate, contains >=13 wt. % dichloromethane, F0001-1674, Ethyl 2-diazoacetate (diluted with ~10% dichloromethane, wt/wt)
Theoretical properties:
molecular_formula: C4H6N2O2
molecular_weight: 114.10 g/mol
exact_mass: 114.042927438 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 28.3 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: Ethyl diazoacetate (N=N=CHC(O)OC2H5) is a diazo compound and a reagent in organic chemistry. It was discovered by Theodor Curtius in 1883. The compound can be prepared by reaction of the ethyl ester of glycine with sodium nitrite and sodium acetate in water.

As a carbene precursor, it is used in the cyclopropanation of alkenes.
Although the compound is hazardous, it is used in chemical industry as a precursor to trovafloxacin. Procedures for safe industrial handling have been published.
Compound: Triazabicyclodecene
SMILES: N1=C2N(CCC1)CCCN2
InChIKey: FVKFHMNJTHKMRX-UHFFFAOYSA-N
Synonyms: Triazabicyclodecene, KAF7GN82TM, TBD compound, RefChem:933318, 5807-14-7, 1,5,7-Triazabicyclo[4.4.0]dec-5-ene, 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine, 2,3,4,6,7,8-Hexahydro-1H-pyrimido[1,2-a]pyrimidine, Hhpp, 3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-Hexahydro-2H-pyrimido(1,2-a)pyrimidine, MFCD00043003, 2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro-, 1,5,7-triazabicyclo(4.4.0)dec-5-ene, 1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine, 2H-Pyrimido(1,2-a)pyrimidine, 1,3,4,6,7,8-hexahydro-, 1,5,7-triazabicyclo [4.4.0]dec-5-ene, 5,6,7,8-tetrahydro-1H,2H,3H,4H-pyrimidino[1,2-a]1,3-diazaperhydroine, TBD; 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine; 1,5,7-Triazabicyclo[4.4.0]deca-5-ene; 1,5,9-Triazabicyclo[4.4.0]dec-9-ene; 2,3,4,6,7,8-Hexahydro-1H-pyrimido[1,2-a]pyrimidine;, EINECS 227-367-1, UNII-KAF7GN82TM, SCHEMBL51453, orb1985002, SCHEMBL4339058, SCHEMBL4339064, SCHEMBL5915287, CHEBI:94622, DTXSID10206793, CS-B0736, LABOTEST-BB LT00847641, SBB058283, AKOS006222316, FT30925, PB43106, DS-15178, HY-59156, PD053640, SY013446, 1,5,7-triazabicyclo[4,4,0]dec-5-ene, 1,5,7-triazabicyclo[4.4.0]deca-5-ene, 1,5,7-triazabicyclo[4,4,0] dec-5-ene, NS00033853, ST51016162, T1982, EN300-267515, 1,5,7-Triazabicyclo[4.4.0]dec-5-ene, 98%, F319644, J-509567, Q7840264, BRD-K45542213-001-01-4, 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-?]pyrimidine, 1,3,4,6,7,8,-hexahydro-2H-pyrimido(1,2-a)pyrimidine, 4H-Pyrimidino[1,2-a]pyrimidine, 2,3,6,7,8,9-hexahydro-, 1,5,7-Triazabicyclo[4.4.0]dec-5-ene, purum, >=98.0% (T)
Theoretical properties:
molecular_formula: C7H13N3
molecular_weight: 139.20 g/mol
exact_mass: 139.110947427 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 27.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine is a member of pyrimidines.
wikipedia: Triazabicyclodecene (1,5,7-triazabicyclo[4.4.0]dec-5-ene or TBD) is an organic compound consisting of a bicyclic guanidine. For a charge-neutral compound, it is a relatively strong base that is effective for a variety of organic transformations.  TBD is colorless solid that is soluble in a variety of solvents.
Compound: Levalbuterol
SMILES: Oc1c(cc([C@@H](O)CNC(C)(C)C)cc1)CO
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Synonyms: Levalbuterol, Levosalbutamol, (-)-Salbutamol, 34391-04-3, (R)-salbutamol, (-)-Albuterol, R-Salbutamol, 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol, EDN2NBH5SS, ASF-1096, CHEBI:8746, DTXSID80187964, levosalbutamolum, 4-((1R)-2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol, Albuterol (r)-, Levalbuterol Inhalation, RefChem:56698, Hydrochloride, Levalbuterol, Hydrochloride, Levosalbutamol, DTXCID40110455, levalbuterol inhalation 0.31mg/3mL, levalbuterol inhalation 0.63mg/3mL, levalbuterol inhalation 1.25mg/3mL, Levosalbutamol [INN], (-)-Albuterol sulfate (1, Levosalbutamol (INN), R-Albuterol, (R)-albuterol, 324000-04-6, Salbutamol (hemisulfate), UNII-EDN2NBH5SS, Levolin, 68H, Albuterol (r)-form, CAS-18559-94-9, (R)-Albuterol;(R)-Salbutamol;Levosalbutamol, Tocris-0634, Albuterol (hemisulfate);AH-3365 (hemisulfate), Lopac-S-5013, Lopac-S-8260, SCHEMBL4003, (-)-alpha(sup 1)-(((1,1-Dimethylethyl)amino)methyl)-4-hydroxy-1,3-benzenedimethanol, CHEMBL1002, LEVALBUTEROL [VANDF], m-Xylene-alpha,alpha'-diol, alpha(sup 1)-((tert-butylamino)methyl)-4-hydroxy-, (R)-(-)-, BIDD:GT0508, LEVOSALBUTAMOL [MART.], GTPL9816, LEVOSALBUTAMOL [WHO-DD], SCHEMBL29361075, ALBUTEROL (R)-FORM [MI], GLXC-25242, HY-B1675, BBL010806, BDBM50361247, EBC-08743, STK618645, (R)-alpha1-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol, AKOS005552518, AC-1542, DB13139, (R)-alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol, 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (-)-, 1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (alpha1R)-, NCGC00015955-01, NCGC00015955-02, NCGC00015955-03, NCGC00016736-01, NCGC00024698-01, DA-74972, SBI-0206903.P001, CS-0013639, NS00123698, D08124, EN300-1699072, Q408709, BRD-K34469523-003-01-4, BRD-K34469523-003-03-0, F2173-0564, (R)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol, alpha-1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol, (R)-.ALPHA.(SUP 1)-((TERT-BUTYLAMINO)METHYL)-4-HYDROXY-M-XYLENE-.ALPHA.,.ALPHA.'-DIOL
Theoretical properties:
molecular_formula: C13H21NO3
molecular_weight: 239.31 g/mol
exact_mass: 239.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 72.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (R)-salbutamol is an albuterol.
chembl: LEVOSALBUTAMOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Levosalbutamol, also known as levalbuterol, is a β2-adrenergic receptor agonist used in the treatment of bronchospasm. Levosalbutamol is the (R)-(−)-enantiomer of its prototype drug salbutamol.
Compound: Octan-3-yl Hexadecanoate
SMILES: O=C(OC(CCCCC)CC)CCCCCCCCCCCCCCC
InChIKey: GJQLBGWSDGMZKM-UHFFFAOYSA-N
Synonyms: Octan-3-yl Hexadecanoate, SCHEMBL126518, GJQLBGWSDGMZKM-UHFFFAOYSA-N, Q3299031
Theoretical properties:
molecular_formula: C24H48O2
molecular_weight: 368.6 g/mol
exact_mass: 368.365430770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 21
heavy_atom_count: 26
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 28940-11-6
SMILES: O=C1COc2cc(C)ccc2OC1
InChIKey: SWUIQEBPZIHZQS-UHFFFAOYSA-N
Synonyms: 28940-11-6, Watermelon ketone, methyl benzodioxepinone, 2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-, 7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one, 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one, Calone 1951, EINECS 249-320-4, DTXSID0047165, UNII-0NQ136C313, 0NQ136C313, DTXCID8027165, RefChem:157798, METHYL BENZODIOXEPINONE [INCI], 249-320-4, 7-Methyl-2H-benzo[b][1,4]dioxepin-3(4H)-one, calone, 7-Methyl-1,5-benzodioxepan-3-one, 7-methyl-1,5-benzodioxepin-3-one, MFCD07371373, 7-Methyl-2H-benzo-1,5-dioxepin-3(4H)-one, Watermelon ketone (Standard), SCHEMBL235690, orb1308743, CHEMBL3187905, SCHEMBL30043257, HY-W016622R, Tox21_302683, AKOS006281873, CS-W017338, HY-W016622, NCGC00256771-01, AC-24401, AS-33333, SY037154, CAS-28940-11-6, M2045, NS00012850, 7-methyl-2h -benzo-1,5-dioxepin-3(4h)-one, F209769, Q2934355, 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one, analytical standard
Theoretical properties:
molecular_formula: C10H10O3
molecular_weight: 178.18 g/mol
exact_mass: 178.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 35.5 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: Jacques Cavallier-Belletrud (born 24 January 1962) is a French perfumer, formerly with the Swiss fragrance and flavor company Firmenich, who currently works for Louis Vuitton of the LVMH Luxury Group.
He has created or collaborated in the creation of over 80 fragrances and perfumes for fashion house brands such as Parfums Christian Dior, Parfums Givenchy, Issey Miyake, Yves Saint Laurent, Fenty Beauty and Lancôme.
Compound: Levonantradol
SMILES: O=C(Oc1c2c(N[C@@H](C)[C@H]3[C@H]2C[C@H](O)CC3)cc(c1)O[C@@H](CCCc4ccccc4)C)C
InChIKey: FFVXQGMUHIJQAO-BFKQJKLPSA-N
Synonyms: Levonantradol, (-)-Nantradol, 71048-87-8, Levonantradolum, 03S640ADSK, DTXSID80221271, RefChem:153222, DTXCID80143762, l-Nantradol, [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate, Levonantradol [INN:BAN], Levonantradolum [INN-Latin], l-Nantradol; CP 50556-1, CP 50,556-1, UNII-03S640ADSK, CP 50556-1, LEVONANTRADOL [INN], SCHEMBL119722, CHEMBL2111116, GTPL11818, BDBM50006442, PDSP2_000184, PDSP2_000670, AKOS040747065, (6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(((R)-5-phenylpentan-2-yl)oxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl acetate, (6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-{[(2R)-5-phenylpentan-2-yl]oxy}-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl acetate, 1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-((1R)-1-methyl-4-phenylbutoxy)-, 1-acetate, (6S,6aR,9R,10aR)-, 1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-(1-methyl-4-phenylbutoxy)-, 1-acetate, (6S-(3(S*),6alpha,6aalpha, 9alpha,10abeta))-, NS00121295, Q2073800, (-)-(6S,6AR,9R,10AR)-5,6,6A,7,8,9,10,10A-OCTAHYDRO-6-METHYL-3-((R)-1-METHYL-4-PHENYLBUTOXY)-1,9-PHENANTHRIDINEDIOL 1-ACETATE, 1,9-PHENANTHRIDINEDIOL, 5,6,6A,7,8,9,10,10A-OCTAHYDRO-6-METHYL-3-(1-METHYL-4-PHENYLBUTOXY)-, 1-ACETATE, (6S-(3(S*),6ALPHA,6AALPHA,9ALPHA,10ABETA))
Theoretical properties:
molecular_formula: C27H35NO4
molecular_weight: 437.6 g/mol
exact_mass: 437.25660860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 32
topological_polar_surface_area: 67.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LEVONANTRADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Levonantradol (CP 50,556-1) is a synthetic cannabinoid analog of dronabinol (Marinol) developed by Pfizer in the 1980s. It is around 30 times more potent than THC, and exhibits antiemetic and analgesic effects via activation of CB1 and CB2 cannabinoid receptors. Levonantradol is not currently used in medicine as dronabinol or nabilone are felt to be more useful for most conditions, however it is widely used in research into the potential therapeutic applications of cannabinoids.
Compound: HEXYLCAINE
SMILES: O=C(OC(CNC1CCCCC1)C)c2ccccc2
InChIKey: DKLKMKYDWHYZTD-UHFFFAOYSA-N
Synonyms: HEXYLCAINE, 1-(cyclohexylamino)propan-2-yl benzoate, 532-77-4, Osmocaine, Hexilcaina, Hexylcainum, 1-(Cyclohexylamino)-2-propanol benzoate (ester), 2-Propanol, 1-(cyclohexylamino)-, benzoate (ester), 511IU0826Z, DTXSID1047863, RefChem:788314, DTXCID7027839, cyclaine /OD/ 1-(cyclohexylamino)-2-propanol benzoate ester, Hexylcaine [INN], Hexylcainc, Cyclain; Osmocaine, CHEBI:34791, Hexylcainum [INN-Latin], Hexilcaina [INN-Spanish], (2-Cyclohexylamino-1-methylethyl) benzoate, UNII-511IU0826Z, Prestwick0_000788, Prestwick1_000788, Prestwick2_000788, Prestwick3_000788, CHEMBL1197, HEXYLCAINE [WHO-DD], SCHEMBL34238, BSPBio_000896, SPBio_002835, BPBio1_000986, GTPL7196, BDBM50225698, EBC-26359, DB00473, NCGC00179382-01, AB00514688, NS00006142, 2-(Cyclohexylamino)-1-methylethyl benzoate #, EN300-25300387, Benzoic acid 2-cyclohexylamino-1-methyl-ethyl ester, Q5749095, BRD-A97730597-003-03-2, BRD-A97730597-003-11-5
Theoretical properties:
molecular_formula: C16H23NO2
molecular_weight: 261.36 g/mol
exact_mass: 261.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 177-178.5
solubility: 9.71e-03 g/L
Descriptions:
pubchem: Hexylcaine is a benzoate ester.
chembl: HEXYLCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Hexylcaine hydrochloride, also called cyclaine (Merck) or osmocaine, is a short-acting local anesthetic.  It acts by inhibiting sodium channel conduction.  Overdose can lead to headache, tinnitus, numbness and tingling around the mouth and tongue, convulsions, inability to breathe, and decreased heart function.