JAZL/ChemGist-CHON huggingface dataset:
Compound: UNDECANAL
SMILES: O=CCCCCCCCCCC
InChIKey: KMPQYAYAQWNLME-UHFFFAOYSA-N
Synonyms: UNDECANAL, 112-44-7, Undecyl aldehyde, n-Undecanal, Undecanaldehyde, Undecylic aldehyde, 1-Undecanal, Hendecanal, Undecylaldehyde, Hendecanaldehyde, n-Undecyl aldehyde, C11 aldehyde, Undecanone, alpha-, FEMA No. 3092, B6P0A9PSHN, DTXSID4021688, NSC-22578, DTXCID901688, CHEBI:46202, RefChem:193068, 203-972-6, Aldehyde C-11, C-11 aldehyde, undecylic, Aldehyde C-11, undecylic, MFCD00007016, NSC 22578, Undecanal (natural), EINECS 203-972-6, UNII-B6P0A9PSHN, BRN 1753213, AI3-05098, N-Indecyl aldehyde, Undecanal, 97%, 1gt4, UNDECANAL [FCC], UNDECANAL [FHFI], EC 203-972-6, SCHEMBL22333, SCHEMBL75467, Undecanal, FCC, >=96%, WLN: VH10, SCHEMBL349758, Undecanal, analytical standard, UNDECANONE, .ALPHA.-, orb1984116, SCHEMBL1407529, SCHEMBL3273806, SCHEMBL4629970, CHEMBL1236576, SCHEMBL10811082, SCHEMBL27572186, SCHEMBL28773679, FEMA 3092, 1e02, NSC22578, Tox21_200538, EBC-47472, LMFA06000064, MSK014050, SBB059873, AKOS009158017, CS-W004300, DB04093, MSK014050-1000A, NCGC00248685-01, NCGC00258092-01, CAS-112-44-7, SY048699, NS00003761, ST51046138, U0009, UNDECANAL (ALDEHYDE C-11 UNDECYLIC), H10685, EN300-1721289, F320144, Q7883008, Undecyl aldehyde Solution in Acetonitrile, 1000ug/mL, Z993017862
Theoretical properties:
molecular_formula: C11H22O
molecular_weight: 170.29 g/mol
exact_mass: 170.167065321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 9
heavy_atom_count: 12
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 109.00 to 115.00 °C. @ 5.00 mm Hg
melting_point: -4 °C
density: 0.825-0.832
solubility: soluble in  most fixed oils, propylene glycol;  insoluble in  glycerol, water
vapor_pressure: 0.06 [mmHg]
Descriptions:
pubchem: Undecanal is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as a volatile oil component, an antimycobacterial drug and a plant metabolite. It is a n-alkanal, a saturated fatty aldehyde and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.
chebi: A saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like <em>Citrus reticulata</em>.
chembl: UNDECANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Undecanal, also known as undecyl aldehyde, is an organic compound with the chemical formula C10H21CHO or CH3(CH2)9CHO. It is an eleven-carbon aldehyde. A colourless, oily liquid, undecanal is a component of perfumes.  Although it occurs naturally in citrus oils, it is produced commercially by hydroformylation of decene.
It has been registered under the EU REACH scheme at >1000 tonnes by Oxea, which confirms the status as irritant.
Undecanal is used in the synthesis of Disparlure.
Compound: DODECANAL
SMILES: O=CCCCCCCCCCCC
InChIKey: HFJRKMMYBMWEAD-UHFFFAOYSA-N
Synonyms: DODECANAL, Dodecyl aldehyde, 112-54-9, Lauraldehyde, Lauric aldehyde, Lauryl aldehyde, 1-Dodecanal, n-Dodecanal, Dodecanaldehyde, n-Dodecyl aldehyde, n-Lauraldehyde, Duodecylic aldehyde, Laurinaldehyde, 1-Dodecyl aldehyde, n-Dodecylic aldehyde, Dodecylaldehyde, Laurylaldehyde, C-12 aldehyde, lauric, Aldehyde C-12, lauric, C12 aldehyde, FEMA No. 2615, NSC 46128, C-12 lauric aldehyde, MFCD00007017, C42O120SEF, NSC46128, NSC52196, NSC-46128, WLN: VH11, Lauric aldehyde (natural), EINECS 203-983-6, BRN 1703917, UNII-C42O120SEF, AI3-02459, Dodecanal, stabilized, Lauraldehyde (8CI), Dodecyl aldehyde, 92%, EC 203-983-6, SCHEMBL15416, SCHEMBL75196, 4-01-00-03380 (Beilstein Handbook Reference), LAURYL ALDEHYDE [FCC], SCHEMBL350393, LAURYL ALDEHYDE [FHFI], orb2567416, SCHEMBL3870874, SCHEMBL4419802, SCHEMBL6150768, SCHEMBL9797186, CHEMBL2228373, DTXSID6021589, SCHEMBL28772239, CHEBI:27836, FEMA 2615, AAA11254, NSC55212, Lauric aldehyde, analytical standard, LMFA06000071, MSK014354, NSC-52196, NSC-55212, SBB059874, AKOS009158429, CS-W004301, DODECANAL (STABILIZED WITH BHT), EBC-627186, HY-W004301, Lauric aldehyde, natural, >=95%, FG, AS-17277, BP-31126, DB-041098, D0979, NS00005247, ST51046139, EN300-72275, C02278, D77654, Lauric aldehyde, >=95%, stabilized, FCC, FG, F546463, Q5287808, InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H
Theoretical properties:
molecular_formula: C12H24O
molecular_weight: 184.32 g/mol
exact_mass: 184.182715385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 10
heavy_atom_count: 13
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 185.00 °C. @ 100.00 mm Hg
melting_point: 44.5 °C
density: 0.826-0.836
solubility: soluble in  alcohol, most fixed oils, propylene glycol (may be turbid);  insoluble in  glycerol, water
vapor_pressure: 0.01 [mmHg]
Descriptions:
pubchem: Dodecanal is a long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a plant metabolite. It is a medium-chain fatty aldehyde, a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a dodecane.
chebi: A long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group.
chembl: DODECANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dodecanal, also known as lauraldehyde or dodecyl aldehyde, is an organic compound with the chemical formula C12H24O or CH3(CH2)10CHO. This colourless liquid is a component of many fragrances.  It occurs naturally in citrus oils, but commercial samples are usually produced from dodecanol by dehydrogenation.
SMILES: C1(=CC[C@]2([C@@H](C(=C(C)C)CC2)CCC(=CCC1)C)C)C
InChIKey: VSEDLQDFSQWMRG-WOJBJXKFSA-N
Theoretical properties:
molecular_formula: C20H32
molecular_weight: 272.5 g/mol
exact_mass: 272.250401021 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SAMIDORPHAN
SMILES: O=C1C[C@]23c4c(O)c(C(=O)N)ccc4C[C@H]([C@]2(O)CC1)N(CC5CC5)CC3
InChIKey: RYIDHLJADOKWFM-MAODMQOUSA-N
Synonyms: SAMIDORPHAN, 852626-89-2, ALKS 33, ALKS-33, samidorfano, RDC-0313-00, 7W2581Z5L8, RDC-0313, DTXSID401030402, (1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide, ALKS-5461 COMPONENT SAMIDORPHAN, samidorphanum, (1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5-triene-4-carboxamide, RefChem:181100, DTXCID901515493, (1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo(7.5.3.0^(1,10).0^(2,7))heptadeca-2(7),3,5-triene-4-carboxamide, Samidorphan [USAN:INN], ALKS33, Samidorphan [USAN], UNII-7W2581Z5L8, RDC 0313, 17-(Cyclopropylmethyl)-4,14-dihydroxy-6-oxomorphinan-3-carboxamide, CHEMBL426084, Morphinan-3-carboxamide, 17-(cyclopropylmethyl)-4,14-dihydroxy-6-oxo-, Samidorphan (USAN), CHEMBL471243, CCDC 710249, HCl salt, SAMIDORPHAN [INN], SAMIDORPHAN [WHO-DD], SCHEMBL2786239, SCHEMBL29356766, GTPL10651, CHEBI:177605, RYIDHLJADOKWFM-MAODMQOUSA-N, GLXC-10012, Lybalvi (olanzapine + samidorphan), ARD193601, BDBM50165049, BDBM50278265, compound 5 [PMID:15808478], DB12543, (4bR,8aS,9R)-11-(cyclopropylmethyl)-4,8a-dihydroxy-6-oxo-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epiminoethano)phenanthrene-3-carboxamide, DA-77666, HY-123689, SAMIDORPHAN COMPONENT OF ALKS-5461, CS-0084345, NS00071817, D10162, Q7409428, 17-cyclopropylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
Theoretical properties:
molecular_formula: C21H26N2O4
molecular_weight: 370.4 g/mol
exact_mass: 370.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 196.6-196.8
solubility: freely soluble
Descriptions:
pubchem: Samidorphan is a member of phenanthrenes.
chembl: SAMIDORPHAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Samidorphan (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name) is an opioid antagonist that in the form of olanzapine/samidorphan (sold as Lybalvi) is used in the treatment of schizophrenia and bipolar disorder. Samidorphan reduces the weight gain associated with olanzapine. Samidorphan is taken by mouth.
Samidorphan was under development as a standalone medication for various indications but has been discontinued. Buprenorphine/samidorphan for the treatment of major depressive disorder was rejected by the US Food and Drug Administration (FDA) due to insufficient evidence of effectiveness, but remains in preregistration as of September 2021. Development of baclofen/samidorphan has also been discontinued.
Compound: METHACROLEIN DIACETATE
SMILES: O=C(OC(OC(=O)C)C(=C)C)C
InChIKey: QFXJBPCTHSTOPE-UHFFFAOYSA-N
Synonyms: METHACROLEIN DIACETATE, 2-Methyl-2-propene-1,1-diol diacetate, 2-Methylallylidene diacetate, Methyl allylidene diacetate, Methallylidene diacetate, 2-Propene-1,1-diol, 2-methyl-, diacetate, 3,3-diacetoxy-2-methylpropene, HSDB 6443, Acetic acid, 2-methyl-2-propene-1,1-diol diester, UNII-VQ6QDI298V, 3,3-Diacetoxy-2-methyl-1-propene, EINECS 233-974-2, VQ6QDI298V, NSC 46577, BRN 1775081, NSC-46577, DTXSID70864277, 2-Propene-1,1-diol, 2-methyl-, 1,1-diacetate, 4-02-00-00292 (Beilstein Handbook Reference), METHACROLEIN DIACETATE [HSDB], 2-METHYL-2-PROPENYLIDENE DIACETATE, RefChem:156837, 2Methyl2propene1,1diol diacetate, DTXCID70812814, 2Propene1,1diol, 2methyl, diacetate, Acetic acid, 2methyl2propene1,1diol diester, QFXJBPCTHSTOPE-UHFFFAOYSA-N, 10476-95-6, Methacrolein diacetyl acetal, 2-Methylprop-2-ene-1,1-diyl diacetate, (1-acetyloxy-2-methylprop-2-enyl) acetate, 2-METHYL-2-PROPENE-1,1-DIOLDIACETATE, Acetic acid,1-diol diester, 2-methyl-3,3-diacetoxypropene, SCHEMBL2527827, WLN: 1VOYOV1&Y1&U1, NSC46577, 1-diol,2-methyl-2-propene-diacetate, 2-Propene-1, 2-methyl-, diacetate, AKOS015913379, 2-Methylprop-1-ene-3,3-diyl diacetate, AS-85120, 1-(Acetyloxy)-2-methyl-2-propenyl acetate, NS00052394, 1-(Acetyloxy)-2-methyl-2-propenyl acetate #, H58017, Q15425835
Theoretical properties:
molecular_formula: C8H12O4
molecular_weight: 172.18 g/mol
exact_mass: 172.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 375.8 °F at 760 mmHg (EPA, 1998)
density: 1.051 @ 20 °C/20 °C
flash_point: 215 °C (open cup)
Descriptions:
wikipedia: Methacrolein diacetate is a chemical compound with the molecular formula C8H12O4 and a molecular weight of 172.17848. It is a colorless liquid. It is listed as an extremely hazardous substance by the Emergency Planning and Community Right-to-Know Act, and the National Institute of Health identifies it as "an irritant of the eyes, skin, and respiratory tract."
Compound: NITROCYCLOHEXANE
SMILES: O=[N+]([O-])C1CCCCC1
InChIKey: NJNQUTDUIPVROZ-UHFFFAOYSA-N
Synonyms: NITROCYCLOHEXANE, Cyclohexane, nitro-, 1-nitrocyclohexane, CCRIS 7162, HSDB 6414, EINECS 214-354-0, NSC 66277, UNII-LL1X024M73, BRN 0907243, AI3-14828, LL1X024M73, NSC-66277, DTXSID6061529, CHEBI:74164, 4-05-00-00081 (Beilstein Handbook Reference), Cyclohexane, nitro, RefChem:166088, DTXCID7033284, 214-354-0, NJNQUTDUIPVROZ-UHFFFAOYSA-N, 1122-60-7, nitro-cyclohexane, MFCD00003843, Hexahydronitrobenzene, 1-nitrocyclohexan, Cyclohexane,nitro-, Nitrocyclohexane, 97%, SCHEMBL62178, SCHEMBL148051, orb1705653, SCHEMBL4691842, SCHEMBL6519580, SCHEMBL7545710, SCHEMBL8789458, CHEMBL4590012, SCHEMBL17347348, NSC66277, AKOS005206998, AKOS040744587, AS-48042, DB-041066, N0187, NS00023618, EN300-396084, F17587, F239242, Q7041461
Theoretical properties:
molecular_formula: C6H11NO2
molecular_weight: 129.16 g/mol
exact_mass: 129.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 401.9 °F at 768 mmHg (EPA, 1998)
melting_point: -29 °F (EPA, 1998)
density: 1.061 at 68 °F (EPA, 1998) - Denser than water; will sink
solubility: Sol in alcohol, ligroin
Descriptions:
pubchem: Nitrocyclohexane is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon.
chebi: A <em>C</em>-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitrocyclohexane is an organic compound with the molecular formula C6H11NO2. It is a colorless liquid, but degraded samples appear pale yellow.  It once was produced commercially as a precursor to caprolactam.
Compound: Sanguisorbic acid
SMILES: O=C(O)c1c(Oc2c(O)c(O)cc(c2)C(=O)O)c(O)c(O)c(c1-c3c(O)c(O)c(O)cc3C(=O)O)O
InChIKey: IGSQOFHPQLBLHF-UHFFFAOYSA-N
Synonyms: Sanguisorbic acid, 3-(5-Carboxy-2,3-dihydroxyphenoxy)-4,4',5,5',6,6'-hexahydroxy-(1,1'-biphenyl)-2,2'-dicarboxylate, 3-(5-Carboxy-2,3-dihydroxyphenoxy)-4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylate, RefChem:181166, 2-(5-carboxy-2,3-dihydroxyphenoxy)-6-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid, SCHEMBL30605189, DTXSID801030309, Q7418169
Theoretical properties:
molecular_formula: C21H14O15
molecular_weight: 506.3 g/mol
exact_mass: 506.03326974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 6
heavy_atom_count: 36
topological_polar_surface_area: 283 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Sanguisorbic acid is a constituent of some ellagitannins. It is constituted by a hexahydroxydiphenic acid unit linked by an O-C bond to a gallic acid. The differences with its isomers, valoneic acid and nonahydroxytriphenic acid, are that the hydroxyl that links the hexahydroxydiphenoyl (HHDP) group to the galloyl group belongs to the galloyl group in valoneic acid, while in nonahydroxytriphenic acid, the hexahydroxydiphenic acid unit is linked by a C-C bond to gallic acid.

It is found in 2,3-O-hexahydroxydiphenoyl-4,6-O-sanguisorboyl-(α/β)-glucose, an ellagitannin found in Rubus sanctus. It is also found in lambertianin A, B, C and D, all ellagitannins found in Rubus lambertianus.
Compound: Pantoic acid
SMILES: O=C(O)[C@H](O)C(CO)(C)C
InChIKey: OTOIIPJYVQJATP-BYPYZUCNSA-N
Synonyms: Pantoic acid, 1112-33-0, (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid, 0J1TL6G6J9, Pantoic acid, (R)-, (R)-2,4-Dihydroxy-3,3-dimethylbutanoic acid, DTXSID101016980, CHEBI:14737, RefChem:169908, DTXCID901475164, D-Pantoic acid, (R)-pantoic acid, pantoate, Calcium Pantothenate EP Impurity B, (R)-pantoate, Dexpanthenol impurity B, UNII-0J1TL6G6J9, (-)-Pantoic acid, D-(+)-PANTOICACID, SCHEMBL213982, Butanoic acid, 2,4-dihydroxy-3,3-dimethyl-, (R)-, CHEMBL1794671, CHEBI:18697, OTOIIPJYVQJATP-BYPYZUCNSA-N, EBC-53079, AKOS006378584, HY-W399035, DEXPANTHENOL IMPURITY B [EP IMPURITY], NS00068399, (R)-2,4-Dihydroxy-3,3-dimethylbutanoicacid, C00522, EN300-176271, H59317, Butanoic acid, 2,4-dihydroxy-3,3-dimethyl-, (2R)-, Q23054703, Z1205493806
Theoretical properties:
molecular_formula: C6H12O4
molecular_weight: 148.16 g/mol
exact_mass: 148.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (R)-pantoic acid is a pantoic acid. It is a conjugate acid of a (R)-pantoate.
chembl: PANTOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pantoic acid is the alpha hydroxy acid with the formula HOCH2C(CH3)2CH(OH)CO2H. The compound is almost always encountered in a biological context, as an aqueous solution of its conjugate base pantoate HOCH2C(CH3)2CH(OH)CO2-. The amide of pantoic acid with β-alanine is pantothenic acid (vitamin B5), a component of coenzyme A.
Compound: 80181-31-3
SMILES: O=C(O)CC(O)CC.O=C(O)CC(O)C
InChIKey: IUPHTVOTTBREAV-UHFFFAOYSA-N
Synonyms: 80181-31-3, PHBV, 3-hydroxybutanoic acid- 3-hydroxypentanoic acid(1:1), 3-hydroxybutanoic acid;3-hydroxypentanoic acid, P(HB-co-HV), SCHEMBL451545, NSC179698, FP45123, NSC 179698, NSC-179698, SY393805, H55535, 3-Hydroxybutyric acid-3-hydroxyvaleric acid copolymer
Theoretical properties:
molecular_formula: C9H18O6
molecular_weight: 222.24 g/mol
exact_mass: 222.11033829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Poly(3-hydroxybutyrate-co-3-hydroxyvalerate), commonly known as PHBV, is a polyhydroxyalkanoate-type polymer. It is biodegradable, nontoxic, biocompatible plastic produced naturally by bacteria and a good alternative for many non-biodegradable synthetic polymers. It is a thermoplastic linear aliphatic polyester.  It is obtained by the copolymerization of 3-hydroxybutanoic acid and 3-hydroxypentanoic acid. PHBV is used in speciality packaging, orthopedic devices and in controlled release of drugs. PHBV undergoes bacterial degradation in the environment.
Compound: APINACA
SMILES: O=C(NC12CC3CC(C1)CC(C2)C3)c4nn(CCCCC)c5c4cccc5
InChIKey: UCTCCIPCJZKWEZ-UHFFFAOYSA-N
Synonyms: APINACA, AKB48, 1345973-53-6, AKB-48, MHR0400Y84, J3.410.295C, DTXSID90928683, RefChem:113412, DTXCID001357448, N-(1-Adamantyl)-1-pentyl-1H-indazole-3-carboxamide, AKB 48, N-(1-adamantyl)-1-pentylindazole-3-carboxamide, UNII-MHR0400Y84, DEA No. 7048, AKB-48 (APINACA), AKB48-d9, AKB48 (1.0 mg/mL in Methanol), AKB-48; APINACA; N-(1-Adamantyl)-1-pentyl-1H-indazole-3-carboxamide; 1-Pentyl-N-tricyclo[3.3.1.1(3),7]dec-1-yl-1H-indazole-3-carboxamide, CHEMBL4575047, SCHEMBL16755272, SCHEMBL29359055, AKB48 (1 mg/mL in Methanol), CHEBI:186311, UCTCCIPCJZKWEZ-UHFFFAOYSA-N, AKOS025149432, AKOS025212738, CA175124, AKB-48 (APINACA), 1mg/ml in Methanol, NS00017903, AKB-48 (APINACA), 0.1mg/ml in Methanol, N-(1-Adamantyl)-1-pentyl-indazole-3-carboxamide, Q4391382, N-(Adamantan-1-yl)-1-pentyl-1H-indazole-3-carboxamide, AKB-48 (APINACA; N-(1-Adamantyl)-1-pentyl-1H-indazole-3-carboxamide), APINACA (AKB-48), 100 mug/mL in methanol, certified reference material, 1-PENTYL-N-TRICYCLO(3.3.1.13,7)DEC-1-YL-1H-INDAZOLE-3-CARBOXAMIDE, 1-Pentyl-N-tricyclo[3.3.1.13,7]dec-1-yl-1H-indazole-3-carboxamide; APINACA, 1H-INDAZOLE-3-CARBOXAMIDE, 1-PENTYL-N-TRICYCLO(3.3.1.13,7)DEC-1-YL-, AKB-48 (APINACA; N-(1-Adamantyl)-1-pentyl-1H-indazole-3-carboxamide) 0.1 mg/ml in Acetonitrile, AKB-48 (APINACA; N-(1-Adamantyl)-1-pentyl-1H-indazole-3-carboxamide) 1.0 mg/ml in Acetonitrile, AKB-48; APINACA; N-(1-Adamantyl)-1-pentyl-1H-indazole-3-carboxamide; 1-Pentyl-N-tricyclo[3.3.1.1 ,  ]dec-1-yl-1H-indazole-3-carboxamide
Theoretical properties:
molecular_formula: C23H31N3O
molecular_weight: 365.5 g/mol
exact_mass: 365.246712621 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: 46.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: AKB48 is a member of indazoles and an aromatic amide.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: APINACA (AKB48, N-(1-adamantyl)-1-pentyl-1H-indazole-3-carboxamide) is a drug that acts as a reasonably potent agonist for the cannabinoid receptors. It is a full agonist at CB1 with an EC50 of 142 nM and Ki of 3.24 nM (compared to the Ki of Δ9-THC at 28.35 nM and JWH-018 at 9.62 nM), while at CB2 it acts as a partial agonist with an EC50 of 141 nM and Ki of 1.68 nM (compared to the Ki of Δ9-THC at 37.82 nM and JWH-018 at 8.55 nM). Its pharmacological characterization has also been reported in a discontinued patent application. It had never previously been reported in the scientific or patent literature, and was first identified by laboratories in Japan in March 2012 as an ingredient in synthetic cannabis smoking blends, along with a related compound APICA. Structurally, it closely resembles cannabinoid compounds from a University of Connecticut patent, but with a simple pentyl chain on the indazole 1-position, and APINACA falls within the claims of this patent despite not being disclosed as an example.
Compound: 4835-11-4
SMILES: N(CCCCCCNCCCC)CCCC
InChIKey: VZRUGPJUVWRHKM-UHFFFAOYSA-N
Synonyms: 4835-11-4, N,N'-DIBUTYL-1,6-HEXANEDIAMINE, N,N'-Dibutylhexane-1,6-diamine, 1,6-Hexanediamine, N,N'-dibutyl-, N,N'-Dibutylhexamethylenediamine, Dbhmd, 1,6-N,N'-Dibutylhexanediamine, 846A8RML53, Hexamethylenediamine, N,N'-dibutyl-, 1,6-Hexanediamine, N1,N6-dibutyl-, DTXSID6038823, RefChem:160987, DTXCID4018823, 225-417-7, butyl[6-(butylamino)hexyl]amine, N,N'-di-n-Butyl-1,6-hexanediamine, Dibutylhexamethylenediamine, N,N-DI-N-BUTYL-1,6-HEXANEDIAMINE, MFCD00015233, N,N'-di-n-Butyl hexa methylene diamine, HSDB 6081, EINECS 225-417-7, BRN 1748236, SCHEMBL985211, UNII-846A8RML53, SCHEMBL9244698, hexane, 1,6-bis-n-butylamino-, N1,N6-dibutylhexane-1,6-diamine, AKOS024348862, PB42898, N~1~,N~6~-Dibutylhexane-1,6-diamine, PS-15545, SY321185, CS-0184013, NS00031788, ST50825787, P19987, Q5272302, InChI=1/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H
Theoretical properties:
molecular_formula: C14H32N2
molecular_weight: 228.42 g/mol
exact_mass: 228.256549029 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 13
heavy_atom_count: 16
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 399.2 °F at 760 mmHg (EPA, 1998)
Descriptions:
wikipedia: There are several uses of the 2.4 GHz ISM radio band. Interference may occur between devices operating at 2.4 GHz. This article details the different users of the 2.4 GHz band, how they cause interference to other users and how they are prone to interference from other users.