JAZL/ChemGist-CHON huggingface dataset:
Compound: beta-Methylfentanyl
SMILES: O=C(N(c1ccccc1)C2CCN(CC(c3ccccc3)C)CC2)CC
InChIKey: UXIGUKSHASXDNI-UHFFFAOYSA-N
Synonyms: beta-Methylfentanyl, .beta.-Methylfentanyl, 9658A8O6GK, UNII-9658A8O6GK, 79146-56-8, Propanamide, N-phenyl-N-(1-(2-phenylpropyl)-4-piperidinyl)-, N-phenyl-N-[1-(2-phenylpropyl)piperidin-4-yl]propanamide, Propanamide, N-phenyl-N-[1-(2-phenylpropyl)-4-piperidinyl]-, N-PHENYL-N-(1-(2-PHENYLPROPYL)PIPERIDIN-4-YL)PROPANAMIDE, Betamethylfentanyl, BETA-METHYL FENTANYL, SCHEMBL15737353, UXIGUKSHASXDNI-UHFFFAOYSA-N, DTXSID701018403, DB09171, BETA-METHYLFENTANYL [NFLIS-DRUG], NS00072024, Q4897187, N-PHENYL-N-(1-(2-PHENYLPROPYL)-4-PIPERIDINYL)PROPANAMIDE, N-PHENYL-N-(1-(2-PHENYLPROPYL)PIPERIDIN-4-YL)PROPIONAMIDE
Theoretical properties:
molecular_formula: C23H30N2O
molecular_weight: 350.5 g/mol
exact_mass: 350.235813585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: β-Methylfentanyl is an opioid analgesic that is an analogue of fentanyl.
β-Methylfentanyl was sold briefly on the black market in the early 1980s, before the introduction of the Federal Analog Act which, for the first time, attempted to control entire families of drugs based on their structural similarity rather than scheduling each drug individually as they appeared.

β-Methylfentanyl has similar effects to fentanyl. Side effects of fentanyl analogs are similar to those of fentanyl itself, which include itching, nausea and potentially serious respiratory depression, which can be life-threatening. Fentanyl analogs have killed hundreds of people throughout Europe and the former Soviet republics since the most recent resurgence in use began in Estonia in the early 2000s, and novel derivatives continue to appear.
Compound: RefChem:933286
SMILES: O=C(NC1CCC(CCN2Cc3c(cc(C#N)cc3)CC2)CC1)c4c5c(ncc4)cccc5
InChIKey: OLWRVVHPJFLNPW-UHFFFAOYSA-N
Synonyms: RefChem:933286, trans-N-(4-(2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)cyclohexyl)-4-quinolinecarboxamide, SB-277011, 215803-78-4, SB 277011, N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide, SB-277011A, N-[trans-4-[2-(6-Cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]cyclohexyl]-4-quinolinecarboxamide, SB 277011-A, CHEMBL85606, SB-277011-A hydrochloride hydrate, 4-Quinolinecarboxamide, N-(trans-4-(2-(6-cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl)cyclohexyl)-, 4-Quinolinecarboxamide, N-[trans-4-[2-(6-cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]cyclohexyl]-, N-((1r,4r)-4-(2-(6-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)quinoline-4-carboxamide, N-(trans-4-(2-(6-Cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl)cyclohexyl)-4-quinolinecarboxamide, N-{(1r,4r)-4-[2-(6-Cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]cyclohexyl}quinoline-4-carboxamide, PDSP1_000723, CHW57ND47C, GTPL143, orb1708569, SCHEMBL3099712, SCHEMBL3099718, SCHEMBL29403570, C28H30N4O, EX-A7091A, DTXSID10944188, QIA80378, QIA80467, BDBM50167898, BDBM50370572, PDSP2_000713, AKOS015904315, AKOS025147802, CS-0368, SB-277,011A, SB-277011-A, NCGC00371036-02, DA-57696, HY-10847, SB-277,011-A, SB277011, TS-07893, SB 277211, L000710, Q7388910, N-(-4-(2-(6-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)quinoline-4-carboxamide, Quinoline-4-carboxylic acid {4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-cyclohexyl}-amide, trans-N-[4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2yl)-ethyl]cyclo-hexyl]-4-quinolinecarboxamide, trans-N-[4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2yl)ethyl]-cyclohexyl]-4-quinolininecarboxamide
Theoretical properties:
molecular_formula: C28H30N4O
molecular_weight: 438.6 g/mol
exact_mass: 438.24196159 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 33
topological_polar_surface_area: 69 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Cam 569
SMILES: O=C(N(C1C(N2CCCC2)CC3(OCCC3)CC1)C)Cc4c5c(occ5)ccc4
InChIKey: JMBYBVLCYODBJQ-UHFFFAOYSA-N
Synonyms: Cam 569, 107431-28-7, (Rac)-Enadoline, 4-Benzofuranacetamide, N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-, PD 129289, SCHEMBL220054, 1-Oxaspiro(4.5)decane, 4-benzofuranacetamide deriv., orb1737989, DTXSID90861283, EX-A9378, 2-(1-Benzofuran-4-yl)-N-methyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide, HY-105236, CS-0025451, L000184
Theoretical properties:
molecular_formula: C24H32N2O3
molecular_weight: 396.5 g/mol
exact_mass: 396.24129289 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 45.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Crassulacean acid metabolism, also known as CAM photosynthesis, is a carbon fixation pathway that evolved in some plants as an adaptation to arid conditions that allows a plant to photosynthesize during the day, but only exchange gases at night. In a plant using full CAM, the stomata in the leaves remain shut during the day to reduce evapotranspiration, but they open at night to collect carbon dioxide (CO2) and allow it to diffuse into the mesophyll cells. The CO2 is stored as four-carbon malic acid in vacuoles at night, and then in the daytime, the malate is transported to chloroplasts where it is converted back to CO2, which is then used during photosynthesis. The pre-collected CO2 is concentrated around the enzyme RuBisCO, increasing photosynthetic efficiency. This mechanism of acid metabolism was first discovered in plants of the family Crassulaceae.
SMILES: O(C(CO)CO)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monoalkylglycerol that is glycerol which is substituted by a (5<i>Z</i>,8<i>Z</i>,11<i>Z</i>,14<i>Z</i>)-icosa-5,8,11,14-tetraen-1-yl group at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: ISOMALTOL
SMILES: O=C(c1occc1O)C
InChIKey: HPIGCVXMBGOWTF-UHFFFAOYSA-N
Synonyms: ISOMALTOL, 3420-59-5, 1-(3-hydroxyfuran-2-yl)ethanone, Ethanone, 1-(3-hydroxy-2-furanyl)-, 2-acetyl-3-hydroxyfuran, Ketone, 3-hydroxy-2-furyl methyl, 3-hydroxy-2-furyl methyl ketone, UNII-76NST80C38, 76NST80C38, ISOMALTOL [MI], DTXSID10187790, 3-hydroxyfuran-2-yl methyl ketone, RefChem:149519, DTXCID70110281, HPIGCVXMBGOWTF-UHFFFAOYSA-N, 1-(3-Hydroxy-2-furyl)ethanone, 1-(3-hydroxyfuran-2-yl)ethan-1-one, Maltol Impurity 14, SCHEMBL27812, 88511-92-6, orb1985943, DTXSID301282527, 1-(3-Hydroxy-2-furyl)ethanone #, DAA42059, AKOS025296178, 2-(1-Hydroxyethylidene)-3(2H)-furanone, 2-(1-Hydroxyethylidene)furan-3(2H)-one, HY-126209, F95114, Q2574472
Theoretical properties:
molecular_formula: C6H6O3
molecular_weight: 126.11 g/mol
exact_mass: 126.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 50.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Isomaltol is a natural furan obtained by the enzymatic degradation of starch.  It is also a flavor component in bread crust, produced by thermal degradation (caramelization) of sugars.
Isomaltol is obtained after the Maillard reaction from an amino acid and a reducing sugar
Compound: 1,5-PENTANEDIOL
SMILES: OCCCCCO
InChIKey: ALQSHHUCVQOPAS-UHFFFAOYSA-N
Synonyms: 1,5-PENTANEDIOL, Pentane-1,5-diol, 111-29-5, 1,5-Dihydroxypentane, Pentamethylene glycol, 1,5-Pentamethylene glycol, 1,5-Pentylene glycol, alpha,omega-Pentanediol, 07UXZ0SCST, DTXSID2041256, NSC-5927, DTXCID0021256, RefChem:73549, 203-854-4, 1,5 Pentanediol, NSC 5927, 1,5-Pentandiol, MFCD00002978, .alpha.,.omega.-Pentanediol, 31784-47-1, EINECS 203-854-4, UNII-07UXZ0SCST, BRN 1560130, AI3-03318, 1.5-pentanediol, 9JE, pentan-1,5-diol, 1,5-pentane diol, .omega.-Pentanediol, Pentane diol-1,5, EC 203-854-4, 1,5-Pentanediol, 96%, WLN: Q5Q, HO(CH2)5OH, SCHEMBL18788, 4-01-00-02540 (Beilstein Handbook Reference), SCHEMBL149819, SCHEMBL329265, SCHEMBL471953, SCHEMBL596095, CHEMBL448289, SCHEMBL4133064, SCHEMBL5599721, 1,5-PENTANEDIOL [MI], SCHEMBL15751096, HSDB 6807, NSC5927, CHEBI:185431, UYB80442, Tox21_300880, AKOS009158215, CS-W020635, FP47128, MSK182090-100M, NCGC00248201-01, NCGC00254784-01, BP-30035, CAS-111-29-5, NS00002858, P0050, 1,5-Pentanediol, purum, >=95.0% (GC), 1,5-Pentanediol, purum, >=97.0% (GC), D77911, EN300-122591, H-1745, 1,5-Pentanediol Solution in Methanol, 100ug/mL, 1,5-Pentanediol, Vetec(TM) reagent grade, 96%, F240419, Q161557, F0001-0238, InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H
Theoretical properties:
molecular_formula: C5H12O2
molecular_weight: 104.15 g/mol
exact_mass: 104.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 7
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Viscous, oily liquid
color: Viscous, oily liquid
boiling_point: 240 °C
melting_point: -18 °C
density: 0.9941 g/cm cu at 20 °C; 0.9858 g/cm cu at 25 °C
solubility: Miscible with water
flash_point: 129 °C (265 °F) (open cup)
vapor_pressure: 0.0039 [mmHg]
Descriptions:
pubchem: Pentane-1,5-diol is a primary alcohol.
chembl: 1,5-PENTANEDIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,5-Pentanediol is the organic compound with the formula HO(CH2)5OH. Like other diols, this viscous, colorless liquid is used as a plasticizer and also forms polyesters, which are used as emulsifying agents and resin intermediates.
Compound: 2-Hydroxypropanal
SMILES: O=CC(O)C
InChIKey: BSABBBMNWQWLLU-UHFFFAOYSA-N
Synonyms: 2-Hydroxypropanal, lactaldehyde, 598-35-6, DL-lactaldehyde, 2-Hydroxypropionaldehyde, Propanal, 2-hydroxy-, S468FB0QE4, CHEBI:18419, DTXSID60862267, RefChem:152038, DTXCID20811059, BS76EN9C35, Racemic-glycerol formal, (+-)-2-Hydroxypropanal, lactald, Alpha-hydroxypropionaldehyde, Propanal, 2-hydroxy-, (+-)-, HYDROXYPROPANAL, Propanal, 2-hydroxy, GlyTouCan:G27176LA, LACTALDEHYDE, DL-, UNII-S468FB0QE4, SCHEMBL61233, SCHEMBL289517, Propanal, 2-hydroxy- (9CI), SCHEMBL1870416, SCHEMBL1870527, SCHEMBL7952012, Lactaldehyde (6CI,7CI,8CI), LACTALDEHYDE, (+/-)-, G27176LA, AKOS015329096, DB-343146, C05999, EN300-1600489, Q4381828
Theoretical properties:
molecular_formula: C3H6O2
molecular_weight: 74.08 g/mol
exact_mass: 74.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lactaldehyde is a member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has a role as a mouse metabolite. It is a member of propanals and a hydroxyaldehyde.
chebi: A member of the class of  propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid).
wikipedia: Lactaldehyde is an intermediate in the methylglyoxal metabolic pathway. Methylglyoxal is converted to D-lactaldehyde by glycerol dehydrogenase (gldA).  Lactaldehyde is then oxidized to lactic acid by aldehyde dehydrogenase.
Compound: Benzocyclobutadiene
SMILES: c12c(cccc1)C=C2
InChIKey: WHEATZOONURNGF-UHFFFAOYSA-N
Synonyms: Benzocyclobutadiene, Bicyclo[4.2.0]octa-1,3,5,7-tetraene, 4026-23-7, T7CEM83V4M, Bicyclo(4.2.0)octa-1,3,5,7-tetraene, DTXSID60193245, RefChem:118270, DTXCID70115736, UNII-T7CEM83V4M, SCHEMBL33554, SCHEMBL110858, SCHEMBL1986028, SCHEMBL5446898, SCHEMBL5888763, SCHEMBL6004532, SCHEMBL29398195, AKOS025243310, Q2335652
Theoretical properties:
molecular_formula: C8H6
molecular_weight: 102.13 g/mol
exact_mass: 102.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Benzocyclobutadiene is the simplest polycyclic hydrocarbon, being composed of an aromatic benzene ring fused to an anti-aromatic cyclobutadiene ring.  It has chemical formula C8H6. Though the benzene ring is stabilized by aromaticity, the cyclobutadiene portion has a destabilizing effect. This results into it being a non-aromatic compound - neither behaving as aromatic nor an antiaromatic one. For this reason, benzocyclobutadiene will readily dimerize or polymerize and it reacts as a dienophile in Diels-Alder reactions.
Benzocyclobutadiene is used in the production of the pharmaceutical drug naflocort.
Compound: 1,3-Dimethyl-2-imidazolidinone
SMILES: O=C1N(CCN1C)C
InChIKey: CYSGHNMQYZDMIA-UHFFFAOYSA-N
Synonyms: 1,3-Dimethyl-2-imidazolidinone, 80-73-9, Dimethyl imidazolidinone, Rhonite 1, 2-IMIDAZOLIDINONE, 1,3-DIMETHYL-, 5C1YQQ9M90, DTXSID1073153, NIKKOL DMI, RefChem:72710, DTXCID2048169, 201-304-8, 1,3-Dimethylimidazolidin-2-one, N,N'-Dimethylethyleneurea, 1,3-Dimethylimidazolidone, N,N'-Dimethylimidazolidinone, DMEU, 1,3-Dimethyl-2-imidazolidone, 1,3-Dimethylethyleneurea, Dimethylethyleneurea, 1,3-Dimethylimidazolidinone, MFCD00003188, 1,3-dimethyl-2-imidazolidinon, 1,3-dimethyl-2-imadazolidinone, 1,3-Dimethyl-imidazolidin-2-one, EC 201-304-8, Karbomos TsEM, dimethylimidazolidinone, N,N'-Dimethylimidazolidone, EINECS 201-304-8, BRN 0108808, UNII-5C1YQQ9M90, dimethylimidazolidone, SCHEMBL3043, 1,3-dimethyl-imidazolidinone, N,N'-Dimethyl-ethylene-urea, 129074-14-2, 5-24-01-00054 (Beilstein Handbook Reference), CHEMBL12338, 1,3-dimethyl2-imidazolidinone, 1,3-dimethylimidazolin-2-one, 1,3-dimetyl-2-imidazolidinone, orb3029810, SCHEMBL1935869, 1,3-dimethyl-2-imidazolidone-, 1,3-dimethyl-imidazolin-2-one, N,N'-dimethylimidazoline-2-one, 1,3-dimethyl 2-imidazolidinone, 1.3-dimethyl-2-imidazolidinone, SCHEMBL10839246, SCHEMBL11042767, SCHEMBL17964388, 1,3-dimethylimidazolidine-2-one, N,N'-Dimethyl-2-imidazolidinone, 1,3-di-methyl-2-imidazolidinone, 1,3-dimethyl imidazolidin-2-one, 1,3-dimethyl-2- imidazolidinone, CHEBI:193015, HMS1775L21, Fr16729, STR04040, MSK158189, SBB008346, 2-IMIDAZOLIDONE,1,3-DIMETHYL, AKOS001025634, CS-W008767, FD49699, PS-3257, 1,3-dimethyl-2-imidazolidinone (DMI), D1477, NS00000061, 1,3-DIMETHYL-2-IMIDAZOLIDINONE [MI], EN300-60599, N,N-DIMETHYLETHYLENEDIAMINE CYCLIC UREA, 1,3-Dimethyl-2-imidazolidinone, reagent grade, D77693, F050483, 1,3-Dimethyl-2-imidazolidinone, >=99.0% (GC), Q2463110, Z56755571, F0001-2089, InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H, 1,3-Dimethyl-2-imidazolidinone, absolute, over molecular sieve (H2O <=0.04%), >=99.5% (GC), 1,3-dimethyl-2-imidazolidinone;1,3-dimethylimidazolidin-2-one;2-imidazolidinone, 1,3-dimethyl-;1,3-dimethyl-2-imidazolidinone 1,3-dimethylimidazolidin-2-one 2-imidazolidinone, 1,3-dimethyl-
Theoretical properties:
molecular_formula: C5H10N2O
molecular_weight: 114.15 g/mol
exact_mass: 114.079312947 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,3-Dimethyl-2-imidazolidinon is an imidazolidinone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3-Dimethyl-2-imidazolidinone (DMI) is a cyclic urea used as a high-boiling polar aprotic solvent. This colourless, highly polar solvent has high thermal and chemical stability. Together with homologous solvent DMPU, since the 1970s it serves as an analog of tetramethylurea. It can be prepared from 1,2-dimethylethylenediamine by reaction with phosgene.
Compound: CHEMBL126713
SMILES: O=C(O)C(N)CCCNC(=N)NCCC
InChIKey: AOMXURITGZJPKB-UHFFFAOYSA-N
Synonyms: CHEMBL126713, L-Ornithine,N5-[imino(propylamino)methyl]-, SCHEMBL29381881, HSCI1_000246, ICX5600037, SR-01000597366, Q6951398, SR-01000597366-1
Theoretical properties:
molecular_formula: C9H20N4O2
molecular_weight: 216.28 g/mol
exact_mass: 216.15862589 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 15
topological_polar_surface_area: 114 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: N-Propyl-l-arginine, or more properly NG-propyl-l-arginine (NPA), is a selective inhibitor of neuronal nitric oxide synthase (nNOS).
Compound: Camphane
SMILES: C12(C(C(CC1)CC2)(C)C)C
InChIKey: BEWYHVAWEKZDPP-UHFFFAOYSA-N
Synonyms: Camphane, Bornane, Bornylane, 1,7,7-Trimethylbicyclo[2.2.1]heptane, 464-15-3, 1,7,7-Trimethylbicyclo(2.2.1)heptane, CHEBI:35783, DTXSID60196832, RefChem:123137, DTXCID00119323, 1beta,4beta-bornane, 38451-93-3, Bicyclo[2.2.1]heptane, 1,7,7-trimethyl-, (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane, CAE, Bicyclo(2.2.1)heptane, 1,7,7-trimethyl-, Bornane skeleton, NSC 17531, SCHEMBL8427, SCHEMBL26638, SCHEMBL693133, SCHEMBL1031219, SCHEMBL1067931, SCHEMBL1069899, SCHEMBL1333628, SCHEMBL1764775, SCHEMBL2160342, SCHEMBL3121592, SCHEMBL3649223, SCHEMBL4376036, SCHEMBL5595562, SCHEMBL5897232, SCHEMBL6143213, SCHEMBL6765095, SCHEMBL8306444, SCHEMBL17627829, SCHEMBL18076322, SCHEMBL28083324, CHEBI:41341, NSC17531, MFCD00213517, NSC-17531, SBB061847, 1,7-Trimethylbicyclo[2.2.1]heptane, AKOS006344945, DB04501, Bicyclo[2.2.1]heptane,7,7-trimethyl-, 1,7,7-Trimethylbicyclo-[2.2.1]heptane, DB-220251, NS00068740, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl, Q421333, Q27095272, InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H
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: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bornane is a monoterpene and a terpenoid fundamental parent.
wikipedia: Bornane (or camphane) is a compound closely related to norbornane.
Its name refers to Borneo, habitat of the tree Cinnamomum camphora from which bornane and related compounds can be extracted.
Compound: 3,5-DINITROBENZOIC ACID
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)O
InChIKey: VYWYYJYRVSBHJQ-UHFFFAOYSA-N
Synonyms: 3,5-DINITROBENZOIC ACID, 99-34-3, Benzoic acid, 3,5-dinitro-, DNBA, Dinitrobenzoic acid, 3-Carboxy-1,5-dinitrobenzene, 4V3F9Q018P, NSC-8732, DTXSID7059195, CHEBI:73914, RefChem:91626, 4-carboxy-2,6-dinitrophenyl, DTXCID5049104, 202-751-1, 695-040-4, MFCD00007253, 3,5-Dinitro-benzoic acid, 3,5-DNBA, 3,5-dinitrobenzenecarboxylic acid, 3,5-Dinitrobenzoic acid, 99%, CCRIS 3129, 3,5-DinitrobenzoicAcid, NSC 8732, EINECS 202-751-1, UNII-4V3F9Q018P, AI3-01801, 3,5-nitrobenzoic acid, 35-dinitrobenzoic acid, Vitamin D2 Impurity 8, 3,5 dinitrobenzoic acid, EC 202-751-1, NCIOpen2_008996, 3-Carboxy-1,5-dintrobenzene, SCHEMBL132541, SCHEMBL180797, CHEMBL118713, 3,5-DinitrobenzoesA currencyure, MSK2701, NSC8732, 3,5-Dinitrobenzoic acid (DNBA), STR01728, BBL019137, SBB007840, STK317801, AKOS000118997, 3,5-DINITROBENZOIC ACID [MI], AB00864, AC-5972, FD03599, D0824, NS00006517, ST45061376, EN300-17056, CS-006/03892031, F078573, Q223027, BENZOIC ACID,3,5-DINITRO  MFC7 H4 N2 O6, Z56869296, F9995-1665, 3,5-Dinitrobenzoic acid, Standard for quantitative NMR, TraceCERT(R), 3,5-Dinitrobenzoic Acid; 3,5-Dinitrobenzoic acid; 3-Carboxy-1,5-dinitrobenzene; DNBA; NSC 8732, InChI=1/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11
Theoretical properties:
molecular_formula: C7H4N2O6
molecular_weight: 212.12 g/mol
exact_mass: 212.00693585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000141 [mmHg]
Descriptions:
pubchem: 3,5-dinitrobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a member of benzoic acids and a C-nitro compound.
chebi: A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,5-Dinitrobenzoic acid is an organic chemical that is an important corrosion inhibitor and is also used in photography. This aromatic compound is used by chemists to identify alcohol components in esters and in the fluorometric analysis of creatinine.
Compound: 32904-22-6
SMILES: O1c2c(c(O)cc(c2)C(C(CCCCC)C)C)C=3CC(C)CCC3C1(C)C
InChIKey: QBEFIFWEOSUTKV-UHFFFAOYSA-N
Synonyms: 32904-22-6, 3-(1,2-Dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-ol, 3-(1,2-Dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol, RefChem:92038, DIMETHYLHEPTYLPYRAN, DMHP, Abbott 40824, SP 8, EA 1476, 944O1KA97G, NSC-25516, 6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol, delta(sup 3)-Thc, Dimethylheptyl-delta6a,10a-tetrahydrocannabinol, NSC 25516, BRN 0313640, UNII-944O1KA97G, SP-8, delta(3,4)-Dimethylheptyltetrahydrocannabinol, ABT 40824, 3-(1,2-Dimethylheptyl)-7,8,9,10-tetrahydrocannabinol, EA-1476, 6H-Dibenzo(b,d)pyran-1-ol, 7,8,9,10-tetrahydro-3-(1,2-dimethylheptyl)-6,6,9-trimethyl-, 7,8,9,10-Tetrahydro-3-(1,2-dimethylheptyl)-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-ol, A-40824, 4-17-00-01571 (Beilstein Handbook Reference), ABBOTT-40824, CHEMBL3244434, SCHEMBL11737062, SCHEMBL29744991, BDBM84896, DTXSID60954555, QBEFIFWEOSUTKV-UHFFFAOYSA-N, NSC25516, DMHP, 1', 2', .DELTA.3,4-Dimethylheptyltetrahydrocannabinol, alpha-6,10a-dimethylheptyl-tetrahydrocannabinol, C22734, Dimethylheptyl-.DELTA.6a-10a-tetrahydrocannabinol, Q5277339, DIMETHYLHEPTYL-.DELTA.6A,10A-TETRAHYDROCANNABINOL, 1-Hydroxy-3-(3-methyl-2-octyl)-6,6,9-trimethyl-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran, 6,6,9-Trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-ol, 6H-Dibenzo[b, 3-(1,2-dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-, 1-HYDROXY-3-(1,2-DIMETHYLHEPTYL)-6,6,9-TRIMETHYL-7,8,9,10-TETRAHYDRO-6-DIBENZOPYRAN, 1-hydroxy-3-(3-methyl-2-octyl)-6,6,9-trimethyl-7,8,9,10-tetrahydro-6H-dibenzo[ b,d] pyran, 3-(1,2-DIMETHYLHEPTYL)-7,8,9,10-TETRAHYDRO-6,6,9-TRIMETHYL-6H- DIBENZO(B,D)PYRAN-1-OL, 6H-DIBENZO(B,D)PYRAN-1-OL, 3-(1,2-DIMETHYLHEPTYL)-7,8,9,10-TETRAHYDRO-6,6,9-TRIMETHYL-
Theoretical properties:
molecular_formula: C25H38O2
molecular_weight: 370.6 g/mol
exact_mass: 370.287180451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 29.5 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: Dimethylheptylpyran (DMHP) is a synthetic cannabinoid and analogue of tetrahydrocannabinol (THC). It was invented in 1949 during attempts to elucidate the structure of Δ9-THC, one of the active components of cannabis. DMHP is a pale yellow, viscous oil which is insoluble in water but dissolves in alcohol or non-polar solvents.
DMHP is similar in structure to THC, differing only in the position of one double bond, and the replacement of the 3-pentyl chain with a 3-(1,2-dimethylheptyl) chain.