JAZL/ChemGist-CHON huggingface dataset:
Compound: Hygrovetine
SMILES: O1C2(O[C@@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O2)O)CO)O[C@H]4[C@H](O)[C@@H](NC)C[C@H]([C@@H]4O)N)[C@H](O)[C@H](O)[C@H]([C@H]1[C@@H](N)CO)O
InChIKey: GRRNUXAQVGOGFE-KPBUCVLVSA-N
Synonyms: Hygrovetine, Hygrovectine, MFCD06795479, HYGROMYCIN-B, orb93633, SCHEMBL3109, orb1734998, GRRNUXAQVGOGFE-KPBUCVLVSA-N, GLXC-25648, AKOS026750002, NS00011531, Q418735, (3'R,3aS,4S,4'R,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexoxy]-6'-[(1S)-1-amino-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-3',4',5',7-tetrol, O-6-Amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2- 3)-O-.alpha.-D-talopyranosyl-(1->5)-2-deoxy-N3-
Theoretical properties:
molecular_formula: C20H37N3O13
molecular_weight: 527.5 g/mol
exact_mass: 527.23263824 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 6
heavy_atom_count: 36
topological_polar_surface_area: 272 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Cyclopropanone
SMILES: O=C1CC1
InChIKey: VBBRYJMZLIYUJQ-UHFFFAOYSA-N
Synonyms: Cyclopropanone, 5009-27-8, DTXSID30198202, RefChem:129942, DTXCID20120693, monoethylene ketone, SCHEMBL119955, SCHEMBL1721131, VBBRYJMZLIYUJQ-UHFFFAOYSA-N, MFCD17013350, AKOS008901145, AT37014, SY037762, DB-369981, Q408718
Theoretical properties:
molecular_formula: C3H4O
molecular_weight: 56.06 g/mol
exact_mass: 56.026214747 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclopropanone is an organic compound with molecular formula (CH2)2CO consisting of a cyclopropane carbon framework with a ketone functional group. The parent compound is labile, being highly sensitive toward even weak nucleophiles.  Surrogates of cyclopropanone include the ketals.
Compound: Diphenylprolinol
SMILES: OC(c1ccccc1)(c2ccccc2)C3NCCC3
InChIKey: OGCGXUGBDJGFFY-UHFFFAOYSA-N
Synonyms: Diphenylprolinol, 63401-04-7, 54U9UN7HN4, diphenyl-2-pyrrolidinyl-methanol, RefChem:920415, diphenyl(pyrrolidin-2-yl)methanol, alpha,alpha-diphenyl-2-pyrrolidinemethanol, D2PM, (R)-(+)-2-(Diphenylhydroxymethyl)pyrrolidine, Diphenyl(2-pyrrolidinyl)methanol, (+/-)-2-(Diphenylhydroxymethyl)pyrrolidine, (S)-(-)-Diphenylpyrrolidinemethanol, UNII-54U9UN7HN4, MFCD00425883, alpha,alpha-Diphenylpyrrolidin-2-ylmethanol, 2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (+/-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol, Maybridge3_003124, S-(-)-1,1-Diphenylprolinol, (S)-(-)-Diphenyl-2-pyrrolidinemethanol, 1,1-diphenylprolinol, (R)-Alpha-(2-pyrrolidinyl)benzhydryl alcohol, Nebivolol Impurity 48, UNII-D56JS74WW2, Oprea1_549580, SCHEMBL100361, SCHEMBL7734912, CHEMBL1625964, OGCGXUGBDJGFFY-UHFFFAOYSA-, ,-Diphenyl-2-pyrrolidineMethanol, (Diphenyl-2-pyrrolidinyl-methanol, DTXSID001336517, HMS1439N22, di(phenyl)-pyrrolidin-2-ylmethanol, (R)-(+)-Diphenylpyrrolidinemethanol, BBL021383, CCG-46705, STK894096, AKOS001637329, AKOS022061527, IDI1_014511, NCGC00245754-01, FD111926, LS-14575, DB-015885, NS00009132, (S)-(-)-?,?-Diphenyl-2-pyrrolidinemethanol, (+)-alpha,alpha-Diphenyl-2-pyrrolidininemethanol, AB00086196-01, SR-01000473497, Q5279745, SR-01000473497-1, SR-01000473497-2, .ALPHA.,.ALPHA.-DIPHENYL-2-PYRROLIDINEMETHANOL, 2-Pyrrolidininemethanol, alpha,alpha-diphenyl-, (R)-, .ALPHA.,.ALPHA.-DIPHENYLPYRROLIDIN-2-YLMETHANOL, 2-PYRROLIDINEMETHANOL, .ALPHA.,.ALPHA.-DIPHENYL-, (+/-)-.ALPHA.,.ALPHA.-DIPHENYL-2-PYRROLIDINEMETHANOL, alpha,alpha-Diphenyl-D-prolinol; (R)-(+)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol, alpha,alpha-Diphenyl-L-prolinol; (S)-(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol, InChI=1/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2
Theoretical properties:
molecular_formula: C17H19NO
molecular_weight: 253.34 g/mol
exact_mass: 253.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 32.3 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: Diphenylprolinol (D2PM), or (R/S)-(±)-diphenyl-2-pyrrolidinyl-methanol, is a norepinephrine-dopamine reuptake inhibitor which is used as a designer drug.
Compound: [(8S,9S,12S,13R,14S,16S,17R)-8,13,14,17-Tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILES: O=C1NC=2C(=O)C(=CC(C2)=O)[C@H](OC)[C@H](C[C@H](OC)[C@H](OC)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C
InChIKey: MCAHMSDENAOJFZ-GZENHHRXSA-N
Synonyms: [(8S,9S,12S,13R,14S,16S,17R)-8,13,14,17-Tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Theoretical properties:
molecular_formula: C30H42N2O9
molecular_weight: 574.7 g/mol
exact_mass: 574.28903092 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 6
heavy_atom_count: 41
topological_polar_surface_area: 152 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects.
Compound: Troparil
SMILES: O=C(OC)[C@H]1[C@@H](c2ccccc2)C[C@H]3N([C@@H]1CC3)C
InChIKey: OMBOXYLBBHNWHL-YJNKXOJESA-N
Synonyms: Troparil, AH3LC885W8, 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-methyl-3-phenyl-, methyl ester, (1R-(exo,exo))-, WIN-35065-2, WIN 35,065-2, (1R-(exo,exo))-8-Methyl-3-phenyl-8-azabicyclo(3.2.1)octane-2-carboxylic acid methyl ester, WIN-35065, 1R-(EXO,EXO)-, [1R-(exo,exo)]-8-Methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester, WIN 35065, RefChem:933568, 2-methoxycarbonyl-3-phenyltropane, Win-35,065, Win 35065-2, Win 35065-3, 50372-80-0, WIN 350650-2, methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate, WIN-35065, CHEMBL494786, OMBOXYLBBHNWHL-YJNKXOJESA-N, 8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID, 8-METHYL-3-PHENYL-, METHYL ESTER, (1R,2S,3S,5S)-, 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-phenyl-, methyl ester, (1R,2S,3S,5S)-, Win 33065-2; Win 35065-2; (1R,2S,3S,5S)-8-Methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester, .BETA.-CPT, UNII-AH3LC885W8, SCHEMBL729026, CHEMBL390742, troparil, 1R-(exo,exo)-isomer, BDBM22396, Win 35,065, 74163-84-1, 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-phenyl-, methylester, (1R,2S,3S,5S)-, BDBM50260903, 2beta-Carbomethoxy-3beta-phenyltropane, (1R,2s,3s,5s)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester, 2beta-carbomethoxy-3beta-phenyl tropane, WIN35,065-2, AC-35568, DB-222563, (+/-)-2b-Carbomethoxy-3b-phenyltropane tartrate, Q7845610, Methyl (1R,5S)-3beta-phenyltropane-2beta-carboxylate, (1R,2S,3S,5S)-3-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-8-methyl-8-azabicyclo[3.2.1]octane, (1R,2S,3S,5S)-methyl 8-methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate hydrochloride
Theoretical properties:
molecular_formula: C16H21NO2
molecular_weight: 259.34 g/mol
exact_mass: 259.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TROPARIL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Troparil (also known as (–)-2β-Carbomethoxy-3β-phenyltropane, WIN 35,065-2, or β-CPT) is a stimulant drug used in scientific research. Troparil is a phenyltropane-based dopamine reuptake inhibitor (DRI) that is derived from methylecgonidine. Troparil is a few times more potent than cocaine as a dopamine reuptake inhibitor, but is less potent as a serotonin reuptake inhibitor, and has a duration spanning a few times longer, since the phenyl ring is directly connected to the tropane ring through a non-hydrolyzable carbon-carbon bond. The lack of an ester linkage removes the local anesthetic action from the drug, so troparil is a pure stimulant. This change in activity also makes troparil slightly less cardiotoxic than cocaine. The most commonly used form of troparil is the tartrate salt, but the hydrochloride and naphthalenedisulfonate salts are also available, as well as the free base.
Compound: 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone
SMILES: O=C(C1=CCCC2NC1CC2)C
InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N
Synonyms: 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone, 85514-42-7, DTXSID301338831, 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)ethanone, RefChem:1054570, DTXCID60815278, CHEMBL25619, CHEBI:2706, 2-acetyl-9-azabicyclo[4.2.1]non-2-ene, AC1L8S0X, (+)-Anatoxin, Anatoxin-A,(+), Epitope ID:923999, SureCN160708, SCHEMBL160708, SGNXVBOIDPPRJJ-UHFFFAOYSA-N, BDBM50023330, NCGC00162392-01, NCGC00162392-02, 2-acetyl-9-azabicyclo [4.2.1]non-2-ene, 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)-ethanone, Q3303006, 1-(9-Aza-bicyclo[4.2.1]non-2-en-2-yl)-ethanone, Ethanone,1-(9-azabicyclo[4.2.1]non-2-en-2-yl)-(9ci)
Theoretical properties:
molecular_formula: C10H15NO
molecular_weight: 165.23 g/mol
exact_mass: 165.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Anatoxin a is a tropane alkaloid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ferruginine is a naturally occurring tropane alkaloid isolated from rainforest tree species such as Darlingia ferruginea and Darlingia darlingiana.  It acts as a nicotinic acetylcholine receptor (nAchR) agonist. Nicotinic agonists have been studied for their possible roles in cognitive enhancement and in the treatment of neurodegenerative diseases.
Ferruginine is structurally related to methylecgonidine, but it contains a keto group in place of the ester. This substitution is advantageous because, unlike an ester, the keto group cannot be hydrolyzed into a carboxylic acid, a process that commonly leads to metabolic deactivation. (+)-Ferruginine is the natural enantiomer, with a reported specific rotation of 
  
    
      
        [
        α
        
          ]
          
            D
          
          
            19
          
        
        =
        +
        37
      
    
    {\displaystyle [\alpha ]_{D}^{19}=+37}
  
° (CHCl3).
Ferruginine has long been a target in total synthesis research, with efforts directed at both its natural (+) and unnatural (−) enantiomers.  The natural (+)-ferruginine acts as a potent agonist of the nicotinic acetylcholine receptor (nAchR). By contrast, the unnatural (−)-enantiomer exhibits much lower affinity for nAchR. The distinctive structural features and pharmacological properties of ferruginine and its analogues have made them attractive scaffolds for synthetic studies.
Compound: 4-methoxy-N-ethylamphetamine
SMILES: O(c1ccc(CC(NCC)C)cc1)C
InChIKey: USBWBBAUWVUJLA-UHFFFAOYSA-N
Synonyms: 4-methoxy-N-ethylamphetamine, RefChem:858115, 4-M-NEA, 14367-46-5, N-ethyl-1-(4-methoxyphenyl)propan-2-amine, N-Ethyl-p-methoxy-alpha-methylphenethylamine, para-Methoxy-N-ethylamphetamine, CA3JZQ6AZC, p-Methoxy-N-ethylamphetamine, ethyl[1-(4-methoxyphenyl)propan-2-yl]amine, EINECS 238-339-3, Formoterol Impurity 49, UNII-CA3JZQ6AZC, EC 238-339-3, N-ethyl-4-methoxyamphetamine, SCHEMBL3341793, SCHEMBL3933670, SCHEMBL27674698, DTXSID00931981, (+/-)-n-ethyl-p-methoxyamphetamine, AKOS009157445, FN58136, PD045809, 2-Ethylamino-1-(4'-methoxyphenyl)propane, NS00011455, 2-Ethylamino-1-(4a(2)-methoxyphenyl)propane, [2-(4-methoxyphenyl)-1-methylethyl]ethylamine, F19883, ethyl-[2-(4-methoxy-phenyl)-1-methyl-ethyl]-amine, Q7133616, ETHYL(2-(4-METHOXYPHENYL)-1-METHYLETHYL)AMINE, N-ETHYL-P-METHOXY-.ALPHA.-METHYLPHENETHYLAMINE, MEBEVERINE HYDROCHLORIDE IMPURITY B [EP IMPURITY], N-ETHYL-4-METHOXY-.ALPHA.-METHYLBENZENEETHANAMINE, BENZENEETHANAMINE, N-ETHYL-4-METHOXY-.ALPHA.-METHYL-
Theoretical properties:
molecular_formula: C12H19NO
molecular_weight: 193.28 g/mol
exact_mass: 193.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 14
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: para-Methoxyethylamphetamine (PMEA) is a stimulant drug related to PMA. PMEA reputedly produces similar effects to PMA, but is considerably less potent and seems to have slightly less tendency to produce severe hyperthermia, at least at low doses. At higher doses however the side effects and danger of death approach those of PMA itself, and PMEA should still be considered a potentially dangerous drug. Investigation of a drug-related death in Japan in 2005 showed PMEA to be present in the body and was thought to be responsible for the death.
It is formed as a minor metabolite by mebeverine, which can result in false positives on drug tests for "ecstasy".
Compound: N-Ethylamphetamine
SMILES: N(C(Cc1ccccc1)C)CC
InChIKey: YAGBSNMZQKEFCO-UHFFFAOYSA-N
Synonyms: N-Ethylamphetamine, Ethylamphetamine, RefChem:596829, Etilamfetamine, Apetinil, Etilanfetamina, Etilamfetamine [INN], 457-87-4, 1-Phenyl-2-ethylaminopropane, 1-Phenyl-2-aethylamino-propan, 022YON1XMX, N-Ethyl-.alpha.-methylphenethylamine, Etilamfetamine (INN), Benzeneethanamine, N-ethyl-.alpha.-methyl-, Etilamfetaminum, Etilamfetamina, Etilamfetaminum [Latin], Etilanfetamina [Spanish], Etilamfetaminum [INN-Latin], Etilamfetamina [INN-Spanish], N-Ethyl-alpha-methylphenethylamine, alpha-Phenyl-beta-ethylaminopropane, UNII-022YON1XMX, (+/-)-N-ethylamphetamine, BRN 2357701, 1-Phenyl-2-aethylamino-propan [German], 2-Ethylamino-1-phenylpropane, N-Ethyl-1-phenyl-2-propanamine #, DEA No. 1475, N-ethyl-1-phenylpropan-2-amine, Benzeneethanamine, N-ethyl-alpha-methyl-, PHENETHYLAMINE, N-ETHYL-alpha-METHYL-, SCHEMBL162316, CHEMBL276443, SCHEMBL9815471, N-ETHYLAMPHETAMINE [MI], SCHEMBL10813549, DTXSID10860359, ETHYLAMPHETAMINE [WHO-DD], CHEBI:134796, YAGBSNMZQKEFCO-UHFFFAOYSA-N, N-Ethyl-.omega.-phenylisopropylamine, AKOS017343299, DB13285, .alpha.-Phenyl-.beta.-ethylaminopropane, Phenethylamine, N-ethyl-.alpha.-methyl-, NCI60_004353, DB-246519, NS00009223, D07114, Q5404591
Theoretical properties:
molecular_formula: C11H17N
molecular_weight: 163.26 g/mol
exact_mass: 163.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Etilamfetamine is a member of amphetamines.
chembl: ETILAMFETAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Etilamfetamine, also known as N-ethylamphetamine and formerly sold under the brand names Apetinil and Adiparthrol, is a stimulant drug of the amphetamine family. It was invented in the early 20th century and was subsequently used as an anorectic or appetite suppressant in the 1950s, but was not as commonly used as other amphetamines such as amphetamine, methamphetamine, and benzphetamine, and was largely discontinued once newer drugs such as phenmetrazine were introduced.
Compound: Methylenecyclohexane
SMILES: C1(=C)CCCCC1
InChIKey: YULMNMJFAZWLLN-UHFFFAOYSA-N
Synonyms: Methylenecyclohexane, 1192-37-6, Cyclohexane, methylene-, methylidenecyclohexane, 1-Methylenecyclohexane, EINECS 214-752-4, NSC 73918, DTXSID4061595, RefChem:818601, DTXCID2033493, 214-752-4, InChI=1/C7H12/c1-7-5-3-2-4-6-7/h1-6H, MFCD00001661, methylene-cyclohexane, ET4NT9H9LB, NSC-73918, NSC73918, UNII-ET4NT9H9LB, Methylenecyclohexane, 98%, METHYLENE CYCLOHEXANE, SCHEMBL100581, SCHEMBL100582, SCHEMBL420893, SCHEMBL1403442, SCHEMBL1680250, SCHEMBL1927972, SCHEMBL3634164, SCHEMBL9292166, SCHEMBL9498346, SCHEMBL9499463, SCHEMBL10678433, AKOS009156536, M0921, NS00023847, EN300-61000, G29506, Q1999285
Theoretical properties:
molecular_formula: C7H12
molecular_weight: 96.17 g/mol
exact_mass: 96.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methylenecyclohexane (IUPAC name: methylidenecyclohexane) is an organic compound with the molecular formula C7H12.
Compound: SCHEMBL711505
SMILES: NC(Cc1c(cccc1)CCC)C
InChIKey: VMVXCJCVBKWYTF-UHFFFAOYSA-N
Synonyms: SCHEMBL711505, DTXSID301363034, 1-(2-propylphenyl)propan-2-amine, NS00096930
Theoretical properties:
molecular_formula: C12H19N
molecular_weight: 177.29 g/mol
exact_mass: 177.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 18085-03-5
SMILES: NC(Cc1cc2c(cccc2)cc1)C
InChIKey: UPQSZFKXKRKCGZ-UHFFFAOYSA-N
Synonyms: 18085-03-5, alpha-Methyl-2-naphthaleneethanamine, RefChem:1076526, 1-(naphthalen-2-yl)propan-2-amine, NAPHTHYLAMINOPROPANE, 1-naphthalen-2-ylpropan-2-amine, PAL-287, 53PF675WUK, CHEMBL471839, 1-(2-Naphthyl)-2-aminopropane, UNII-53PF675WUK, SCHEMBL268036, SCHEMBL6304187, 1-(2-naphthyl)propan-2-amine, DTXSID70630474, GLXC-03418, BDBM50276189, EBC-08069, AKOS000160972, AKOS022488613, NaphthylaminopropaneNaphthylaminopropane, 2-Naphthaleneethanamine, alpha-methyl-, 2-Naphthaleneethylamine, alpha-methyl-, PD178853, .ALPHA.-METHYL-2-NAPHTHALENEETHANAMINE, EN300-62738, 2-NAPHTHALENEETHANAMINE, .ALPHA.-METHYL-, 2-NAPHTHALENEETHYLAMINE, .ALPHA.-METHYL-, Q12746290, Z285143892
Theoretical properties:
molecular_formula: C13H15N
molecular_weight: 185.26 g/mol
exact_mass: 185.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 26 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: Naphthylaminopropane (NAP; code name PAL-287), also known as naphthylisopropylamine (NIPA), is an experimental drug of the amphetamine and naphthylaminopropane families that was under investigation for the treatment of alcohol and stimulant addiction.
Compound: Mefentanyl
SMILES: O=C(N(c1ccccc1)C2C(CN(CCc3ccccc3)CC2)C)CC
InChIKey: MLQRZXNZHAOCHQ-UHFFFAOYSA-N
Synonyms: Mefentanyl, 3-METHYLFENTANYL, 42045-86-3, 3-Methylfentanil, DEA No. 9813, N-(3-Methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide, CHEBI:61092, Propanamide, N-(3-methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-, N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide, QVU94XE61A, DTXSID30962228, 3-methyl-fentanyl, N-(3-methyl-1-(2-phenylethyl)piperidin-4-yl)-N-phenylpropanamide, RefChem:94894, F-7209, IDS-NM-017, DTXCID10196448, IDS-NM-017(SECT.3), China White, 3-MF, F 7209, Discontinued see: M205505, UNII-QVU94XE61A, R-26800, Epitope ID:153511, SCHEMBL2337401, CHEMBL4748291, HSDB 8379, MLQRZXNZHAOCHQ-UHFFFAOYSA-N, BDBM641069, DDA99517, N-(3-Methyl-1-(2-phenylethyl)-4-piperidyl)-N-phenylpropanamide, DB01571, PD008773, NS00007543, NS00096426, C22793, US20230399418, Compound 3-Methylfentanyl, N-(3-Methyl-1-phenethyl-4-piperidyl)propionanilide, Q2030844, N-(3-methyl-1-phenethyl-4-piperidyl)-N-phenylpropanamide
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:
melting_point: Crystals from isopropanol. MP: 272-8-273.6 °C /3-Methylfentanyl hydrochloride/
Descriptions:
pubchem: 3-methylfentanyl is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a sedative and a mu-opioid receptor agonist. It is an anilide, a member of piperidines, a monocarboxylic acid amide and a tertiary amino compound.
chebi: The monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-<em>N</em>-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Methylfentanyl (3-MF, mefentanyl) is an opioid analgesic that is an analog of fentanyl. 3-Methylfentanyl is one of the most potent opioids, estimated to be between 400 and 6000 times stronger than morphine, depending on which isomer is used (with the cis isomers being the more potent ones).
Compound: hexazine
SMILES: n1nnnnn1
InChIKey: YRBKSJIXFZPPGF-UHFFFAOYSA-N
Synonyms: hexazine, hexaazabenzene, 7616-35-5, CHEBI:36869, DTXSID50474898, RefChem:146292, DTXCID80425712, SCHEMBL121652, Q5748970
Theoretical properties:
molecular_formula: N6
molecular_weight: 84.04 g/mol
exact_mass: 84.01844403 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 77.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexazine is a hexaatomic nitrogen and a homomonocyclic compound.
wikipedia: Hexazine (also known as hexaazabenzene) is a hypothetical allotrope of nitrogen composed of 6 nitrogen atoms arranged in a ring-like structure analogous to that of benzene. As a neutrally charged species, hexazine would be the final member of the azabenzene (azine) series, in which all of the methine groups of the benzene molecule have been replaced with nitrogen atoms. The two last members of this series, hexazine and pentazine, have not been observed, although all other members of the azine series have (such as pyridine, pyrimidine, pyridazine, pyrazine, triazines, and tetrazines).
While a neutrally charged hexazine species has not yet been synthesized, two negatively charged variants, [N6]2- and [N6]4-, have been produced in potassium-nitrogen compounds under very high pressures (> 40 GPa) and temperatures (> 2000 K). In particular, [N6]4- is aromatic, respecting Hückel's rule, while [N6]2- is anti-aromatic.  The synthesis of the structural isomer, the linear hexanitrogen, C2h-N6, was published in 2025.