JAZL/ChemGist-CHON huggingface dataset:
Compound: N-Methyltetrahydropapaverine
SMILES: O(c1c(OC)cc2CCN([C@H](c2c1)Cc3cc(OC)c(OC)cc3)C)C
InChIKey: KGPAYJZAMGEDIQ-KRWDZBQOSA-N
Synonyms: N-Methyltetrahydropapaverine, DA7R5WVN48, NSC-35045, RefChem:924552, 216-923-9, 220-253-2, 1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline, Laudanosine, (S)-Laudanosine, 2688-77-9, (+)-Laudanosine, NSC 35045, EINECS 220-253-2, (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline, (1S)-1-[(3,4-Dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-isoquinoline, (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline, (S)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline, Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1S)-, (S)-(+)-Laudanosine, AC1L2JSD, UNII-DA7R5WVN48, S-Laudanosine, DTXSID30878577, LAUDANOSINE [MI], SureCN466528, SCHEMBL466528, CHEBI:6389, CHEMBL519894, orb2299231, TNP00224, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinoline, EBC-14800, MFCD27978049, AKOS030494377, FL24858, HY-122489A, NCGC00016593-01, NCGC00017301-01, NCGC00017301-03, CAS-1699-51-0, C09558, AE-508/25006691, EN300-20054169, Q408074, Cisatracurium Besylate Impurity 49; (S)-Laudanosine, (1S)-1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYLISOQUINOLINE
Theoretical properties:
molecular_formula: C21H27NO4
molecular_weight: 357.4 g/mol
exact_mass: 357.19400834 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 40.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Laudanosine is a member of isoquinolines. It is a conjugate base of a (S)-laudanosine(1+).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Laudanosine or N-methyltetrahydropapaverine is a metabolite of the pharmaceutical drugs atracurium and cisatracurium. Laudanosine decreases the seizure threshold, and thus it can induce seizures if present at sufficient threshold concentrations; however, such concentrations are unlikely to be produced consequent to chemodegradable metabolism of clinically administered doses of cisatracurium or atracurium.

Laudanosine also occurs naturally in minute amounts (0.1%) in opium, from which it was first isolated in 1871. Partial dehydrogenation of laudanosine will lead to papaverine, the alkaloid found in the opium poppy plant (Papaver somniferum).
Laudanosine is a benzyltetrahydroisoquinoline alkaloid. It has been shown to interact with GABA receptors, glycine receptors, opioid receptors, and nicotinic acetylcholine receptors, but not benzodiazepine or muscarinic receptors, which are also involved in epilepsy and other types of seizures.
Compound: yuremamine
SMILES: Oc1c(O)cc([C@@H]2n3c4c(cccc4)c(c3[C@@H]([C@H]2O)c5c(O)cc(O)cc5)CCN(C)C)cc1O
InChIKey: AGTMZGSAEVWERY-NLJOTIRTSA-N
Synonyms: yuremamine, RefChem:195796, 5-((1S,2R,3S)-3-(2,4-dihydroxyphenyl)-4-(2-(dimethylamino)ethyl)-2-hydroxy-2,3-dihydro-1H-pyrrolo(1,2-a)indol-1-yl)benzene-1,2,3-triol, 883973-98-6, Q7038740
Theoretical properties:
molecular_formula: C27H28N2O6
molecular_weight: 476.5 g/mol
exact_mass: 476.19473662 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 35
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Yuremamine is a phytoindole alkaloid which was isolated from the bark of Mimosa tenuiflora in 2005, and erroneously assigned a pyrrolo[1,2-a]indole structure that was thought to represent a new class of indole alkaloids. However, in 2015, the bioinspired total synthesis of yuremamine revealed its structure to be a flavonoid derivative. It was also noted in the original isolation of yuremamine that the alkaloid occurs naturally as a purple solid, but total synthesis revealed that yuremamine as a free base is colorless, and the formation of a trifluoroacetate salt during HPLC purification is what led to the purple appearance.. The indole group shares the same structure as that of DMT, which is also found in Mimosa tenuiflora and lends it its psychoactive properties.
Compound: METHOXYHYDROXYPHENYLGLYCOL
SMILES: O(c1c(O)ccc(c1)C(O)CO)C
InChIKey: FBWPWWWZWKPJFL-UHFFFAOYSA-N
Synonyms: METHOXYHYDROXYPHENYLGLYCOL, 4-Hydroxy-3-methoxyphenylglycol, 4 Hydroxy 3 methoxyphenylethylene Glycol, 4 Hydroxy 3 methoxyphenylglycol, 4 Hydroxy 3 methoxyphenylethyleneglycol, 4-Hydroxy-3-methoxyphenylethyleneglycol, 4-Hydroxy-3-methoxyphenylethylene Glycol, RefChem:389120, Vanylglycol, 534-82-7, 1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol, 3-Methoxy-4-hydroxyphenylglycol, MOPEG, MHPG, HMPG, rac 4-Hydroxy-3-methoxyphenylethylene Glycol, Hydroxymethoxyphenylglycol, 4-HYDROXY-3-METHOXY-D3-PHENYLETHYLENE GLYCOL, 1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol, 4-Hydroxy-3-methoxyphenyl glycol, 3-Methoxy-4-hydroxyphenylethyleneglycol, 3-Methoxy-4-hydroxyphenyl glycol, 1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, 98LK01183Z, Vanilethanediol, (4-Hydroxy-3-methoxyphenyl)ethylene glycol, UNII-98LK01183Z, DTXSID20862142, FBWPWWWZWKPJFL-UHFFFAOYSA-N, 3-methoxy-4-hydroxyphenylethylene glycol, SCHEMBL43536, CHEBI:1576, orb2564219, CHEMBL1322392, SCHEMBL31364250, 4-Hydroxy-3-methoxy-b-phenylglycol, 4-Hydroxy-3-methoxy-beta-phenylglycol, FH27459, SDCCGSBI-0633731.P001, MSK158666-1000M, NCGC00015498-02, NCGC00015498-03, NCGC00015498-05, NCGC00162188-01, HY-113323, CS-0059602, NS00074330, rac-4-Hydroxy-3-methoxyphenylethylene glycol, 3-METHOXY-4-HYDROXYPHENYLGLYCOL [MI], C05594, G77018, 1-(4-hydroxy-3-methoxy-phenyl)ethane-1,2-diol, EN300-1830443, 1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol #, 3-METHOXY-4-HYDROXYPHENYLGLYCOL, (+/-)-, Q223097, SR-01000075158, SR-01000075158-1, 3-Methoxy-4-hydroxyphenylglycol Solution in Methanol, 1000ug/mL
Theoretical properties:
molecular_formula: C9H12O4
molecular_weight: 184.19 g/mol
exact_mass: 184.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-Methoxy-4-hydroxyphenylethyleneglycol is a member of phenols and a member of methoxybenzenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Methoxy-4-hydroxyphenylglycol (MHPG, MOPEG) is a metabolite of norepinephrine degradation. In the brain, it is the principal norepinephrine metabolite. It is released into the blood and cerebrospinal fluid, and a blood sample of it may therefore be an indication of recent sympathetic nervous system activity.
Low levels of MHPG in the blood and cerebrospinal fluid are associated with anorexia nervosa and pathological gambling, indicating that norepinephrine may play a role in these behaviors.
Compound: 2-PHENYLHEXANE
SMILES: c1(ccccc1)C(CCCC)C
InChIKey: CYBSWFUWEZFKNJ-UHFFFAOYSA-N
Synonyms: 2-PHENYLHEXANE, Benzene, (1-methylpentyl)-, Hexane, 2-phenyl-, (1-Methylpentyl)benzene, 8I5F5V031E, UNII-8I5F5V031E, DTXSID9041447, 2phenylhexane, RefChem:89085, DTXCID7021447, 2-PHENYLHEXANE, (+-)-, CYBSWFUWEZFKNJ-UHFFFAOYSA-N, hexan-2-ylbenzene, 6031-02-3, (Hexan-2-yl)benzene, (1-Methylpentyl)benzene #, SCHEMBL190051, SCHEMBL445672, SCHEMBL536902, SCHEMBL815743, SCHEMBL820442, SCHEMBL1278857, SCHEMBL2487445, SCHEMBL2824305, SCHEMBL3020787, SCHEMBL4578844, SCHEMBL6600900, SCHEMBL17593126, SCHEMBL20854118, 2-PHENYLHEXANE, (+/-)-, AKOS006275436, NS00095803, Q4596919
Theoretical properties:
molecular_formula: C12H18
molecular_weight: 162.27 g/mol
exact_mass: 162.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Phenylhexane is an aromatic hydrocarbon. It can be produced by a Friedel-Crafts alkylation between 1-chlorohexane and benzene., or by the reaction of benzene and 1-hexene with various acid catalysts such as antimony pentafluoride, scandium(III) triflate, and phosphoric acid.
Compound: 2H-Pyran-2-one
SMILES: O=c1occcc1
InChIKey: ZPSJGADGUYYRKE-UHFFFAOYSA-N
Synonyms: 2H-Pyran-2-one, alpha-Pyrone, 504-31-4, pyran-2-one, 2-Pyranone, Coumalin, 2-Pyrone, .alpha.-Pyrone, 2-oxo-2H-pyran, UNII-8WW45I202V, 2H-Pyrane-2-one, 8WW45I202V, 2H-Pyran, 2-oxo-, EINECS 207-990-5, CHEBI:37965, DTXSID50198441, 5-hydroxy-2,4-pentadienoic acid delta-lactone, 2,4-Pentadienoic acid, 5-hydroxy-, .delta.-lactone, RefChem:90143, DTXCID80120932, 2,4-Pentadienoic acid, 5-hydroxy-, delta-lactone, 207-990-5, InChI=1/C5H4O2/c6-5-3-1-2-4-7-5/h1-4, ZPSJGADGUYYRKE-UHFFFAOYSA-N, Pyranone, Pyrone, MFCD00006639, CHEMBL1934663, oxidopyrylium, SCHEMBL1606, 2H-Pyran-2-one, 90%, SCHEMBL222979, SCHEMBL402019, SCHEMBL731223, SCHEMBL753947, SCHEMBL754221, orb3023509, SCHEMBL2731472, SCHEMBL2984818, BDBM50360796, GEO-04164, AKOS016033962, CS-W013734, AS-56552, SY051694, DB-051773, NS00043374, P1183, 2H-Pyran-2-one, technical, >=90% (GC), F16388, 5-hydroxy-2,4-pentadienoic acid delta -lactone, F533039, Q209475
Theoretical properties:
molecular_formula: C5H4O2
molecular_weight: 96.08 g/mol
exact_mass: 96.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2H-pyran-2-one is the simplest member of the class of 2-pyranones that is 2H-pyran with an oxo substituent at position 2.
chebi: The simplest member of the class of 2-pyranones that is 2<em>H</em>-pyran with an oxo substituent at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: In chemistry, pyran is a six-membered heterocyclic, non-aromatic ring, consisting of five carbon atoms and one oxygen atom and containing two double bonds. The molecular formula is C5H6O. There are two isomers of pyran that differ by the location of the double bonds. In 2H-pyran, the saturated carbon is at position 2, whereas, in 4H-pyran, the saturated carbon is at position 4. "Oxine” is not used for pyran because it has been used as a trivial name for quinolin-8-ol.
4H-Pyran was first isolated and characterized in 1962 via pyrolysis of 2-acetoxy-3,4-dihydro-2H-pyran. It was found to be unstable, particularly in the presence of air. 4H-pyran easily disproportionates to the corresponding dihydropyran and the pyrylium ion, which is easily hydrolyzed in aqueous medium.
Although the pyrans themselves have little significance in chemistry, many of their derivatives are important biological molecules, such as the pyranoflavonoids.
The term pyran is also often applied to the saturated ring analog, which is more properly referred to as tetrahydropyran (oxane).  In this context, the monosaccharides containing a six-membered ring system are known as pyranoses.
Compound: 27300-27-2
SMILES: O=C(C1=NCCCC1)C
InChIKey: GNZWXNKZMHJXNU-UHFFFAOYSA-N
Synonyms: 27300-27-2, 1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone, 1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone, 6-Acetyl-2,3,4,5-tetrahydropyridine, 1-(2,3,4,5-tetrahydropyridin-6-yl)ethanone, CHEBI:59533, DTXSID00865358, Ethanone, 1-(3,4,5,6-tetrahydro-2-pyridinyl)-, RefChem:540018, DTXCID60813774, 2-Acetyl-3,4,5,6-tetrahydropyridine, 1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one, Ethanone,1-(3,4,5,6-tetrahydro-2-pyridinyl)-, D3A5PA4S6W, 2-Acetyl-D1-piperideine, 2-Acetyl-D2-piperideine, UNII-D3A5PA4S6W, SCHEMBL444695, AKOS016010696, DB-290631, 1-(1,2,3,4-Tetrahydro-2-pyridinyl)ethanone, 1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone, 1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone #, Methyl 3,4,5,6-tetrahydro-2-pyridyl ketone, 8CI, Q2817903, KETONE, METHYL 3,4,5,6-TETRAHYDRO-2-PYRIDYL
Theoretical properties:
molecular_formula: C7H11NO
molecular_weight: 125.17 g/mol
exact_mass: 125.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 29.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 200.00 to 203.00 °C. @ 760.00 mm Hg
Descriptions:
pubchem: 6-acetyl-2,3,4,5-tetrahydropyridine is a tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has a role as a Maillard reaction product. It is a tautomer of a 6-acetyl-1,2,3,4-tetrahydropyridine.
chebi: A tetrahydropyridine compound, bearing an acetyl group in the 6-position.
wikipedia: 6-Acetyl-2,3,4,5-tetrahydropyridine is an aroma compound and flavor that gives baked goods such as white bread, popcorn, and tortillas their typical smell, together with its structural homolog 2-acetyl-1-pyrroline.
6-Acetyl-2,3,4,5-tetrahydropyridine and 2-acetyl-1-pyrroline are usually formed by Maillard reactions during heating of food. Both compounds have odor thresholds below 0.06 ng/L.
Compound: 4H-PYRAN-4-ONE
SMILES: O=c1ccocc1
InChIKey: CVQUWLDCFXOXEN-UHFFFAOYSA-N
Synonyms: 4H-PYRAN-4-ONE, gamma-Pyrone, 4-Pyrone, .gamma.-Pyrone, UNII-UJ7X07IM7Z, UJ7X07IM7Z, 4H-Pyran, 4-oxo-, EINECS 203-634-8, CHEBI:37966, DTXSID20148352, g-Pyrone, RefChem:100695, DTXCID2070843, 203-634-8, CVQUWLDCFXOXEN-UHFFFAOYSA-N, 108-97-4, Pyran-4-one, MFCD00006576, 4-oxo-4H-pyran, 4-Pyranone, |A-Pyrone, 4-oxo-1H-pyran, 4H-pyran-4-on, SCHEMBL100207, orb3023661, SCHEMBL1004559, SCHEMBL1784244, SCHEMBL6931293, 4H-Pyran-4-one, >=98%, AKOS016008736, EBC-615341, AS-56532, SY051693, DB-040854, CS-0108723, NS00023510, EN300-49123, F238899, Q3411301, Z586248016
Theoretical properties:
molecular_formula: C5H4O2
molecular_weight: 96.08 g/mol
exact_mass: 96.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4H-pyran-4-one is a pyranone that is 4H-pyran substituted by an oxo group at position 4. It derives from a hydride of a 4H-pyran.
chebi: A pyranone that is 4<em>H</em>-pyran substituted by an oxo group at position 4.
wikipedia: In chemistry, pyran is a six-membered heterocyclic, non-aromatic ring, consisting of five carbon atoms and one oxygen atom and containing two double bonds. The molecular formula is C5H6O. There are two isomers of pyran that differ by the location of the double bonds. In 2H-pyran, the saturated carbon is at position 2, whereas, in 4H-pyran, the saturated carbon is at position 4. "Oxine” is not used for pyran because it has been used as a trivial name for quinolin-8-ol.
4H-Pyran was first isolated and characterized in 1962 via pyrolysis of 2-acetoxy-3,4-dihydro-2H-pyran. It was found to be unstable, particularly in the presence of air. 4H-pyran easily disproportionates to the corresponding dihydropyran and the pyrylium ion, which is easily hydrolyzed in aqueous medium.
Although the pyrans themselves have little significance in chemistry, many of their derivatives are important biological molecules, such as the pyranoflavonoids.
The term pyran is also often applied to the saturated ring analog, which is more properly referred to as tetrahydropyran (oxane).  In this context, the monosaccharides containing a six-membered ring system are known as pyranoses.
Compound: Miotine
SMILES: O=C(Oc1cc(ccc1)C(N(C)C)C)NC
InChIKey: KQOUPMYYRQWZLI-UHFFFAOYSA-N
Synonyms: Miotine, Miotin, 4464-16-8, 9Z3ZT09RRU, 3-(1-(Dimethylamino)ethyl)phenyl methylcarbamate, [3-[1-(dimethylamino)ethyl]phenyl] N-methylcarbamate, Phenol, 3-(1-(dimethylamino)ethyl)-, 1-(N-methylcarbamate), Phenol, 3-(1-(dimethylamino)ethyl)-, methylcarbamate (ester), Carbamic acid, methyl-, m-(1-(dimethylamino)ethyl)phenyl ester, DTXSID10275489, 3-[1-(dimethylamino)ethyl]phenyl methylcarbamate, (3-(1-(dimethylamino)ethyl)phenyl) N-methylcarbamate, RefChem:1094876, DTXCID60226926, Deethyl rivastigmine, (+/-)-, UNII-9Z3ZT09RRU, C11763, Methylcarbamic acid [3-[1-(dimethylamino)ethyl]phenyl] ester, AC1L2FBX, AC1Q60SR, d-Miotine, l-Miotine, d-Miotin, l-Miotin, LS-50124, SureCN12043569, 3-[1-(dimethylamino)ethyl]phenyl N-methylcarbamate, CHEBI:6943, CHEMBL1181675, NIOSH/FB9832000, NIOSH/FB9833000, SCHEMBL12043569, SCHEMBL29868287, BDBM10950, FB98320000, FB98330000, [3-(1-dimethylaminoethyl)phenyl] N-methylcarbamate, Q6871576, Methylcarbamic acid[3-[1-(dimethylamino)ethyl]phenyl]ester, Carbamic acid, methyl-, m-(1-(dimethylamino)ethyl)phenyl ester, d-, Carbamic acid, methyl-, m-(1-(dimethylamino)ethyl)phenyl ester, l-, Phenol, 3-(1-(dimethylamino)ethyl)-, methylcarbamate (ester), d-, Phenol, 3-(1-(dimethylamino)ethyl)-, methylcarbamate (ester), l-
Theoretical properties:
molecular_formula: C12H18N2O2
molecular_weight: 222.28 g/mol
exact_mass: 222.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Miotine is a member of benzenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Miotine is an anticholinesterase drug. Miotine was the first synthetic carbamate that was used clinically.
Unlike the miotine analog neostigmine, it doesn't have a quaternary ammonium group to give it a permanent positive charge. It can exist as an uncharged free base which could allow it to cross the blood–brain barrier and cause unwanted central nervous system (CNS) side effects.
SMILES: O=C(O)c1c(O)cccc1CCCCCCC/C=C/C/C=C/CC=C
InChIKey: QUVGEKPNSCFQIR-AOSYACOCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C([C@@H]1[C@@H](c2cc3c(cccc3)cc2)C[C@H]4N([C@@H]1CC4)C)CC
InChIKey: WJVLEIDMFWNIAA-QEUVDIPISA-N
Theoretical properties:
molecular_formula: C21H25NO
molecular_weight: 307.4 g/mol
exact_mass: 307.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Dioxirane
SMILES: O1OC1
InChIKey: ASQQEOXYFGEFKQ-UHFFFAOYSA-N
Synonyms: Dioxirane, 157-26-6, DTXSID40166179, RefChem:134584, DTXCID0088670, epoxycarbinol, SCHEMBL38529, SCHEMBL248756, SCHEMBL1906814, ASQQEOXYFGEFKQ-UHFFFAOYSA-N, DB-230255, Q905942
Theoretical properties:
molecular_formula: CH2O2
molecular_weight: 46.025 g/mol
exact_mass: 46.005479302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 25.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: In chemistry, dioxirane (systematically named dioxacyclopropane, also known as methylene peroxide or peroxymethane) is an organic compound with formula CH2O2.  The molecule consists of a ring with one methylene and two oxygen atoms.  It is of interest as the smallest cyclic organic peroxide, but otherwise it is of little practical value.
Compound: Piperocaine
SMILES: O=C(OCCCN1C(CCCC1)C)c2ccccc2
InChIKey: YQKAVWCGQQXBGW-UHFFFAOYSA-N
Synonyms: Piperocaine, Metycaine, Neothesin, Isocaine base, 136-82-3, Piperocaina, Piperocainum, F66XUI6GZL, 1-Piperidinepropanol, 2-methyl-, benzoate (ester), DTXSID8048315, 2-methylpiperidinepropanol benzoate, RefChem:174456, DTXCID0028290, (+-)-2-methyl-1-piperidinepropanol benzoate (ester), 205-262-1, 3-(2-methylpiperidin-1-yl)propyl benzoate, (2-Methylpiperidino)propyl benzoate, 3-(2-Methyl-1-piperidyl)propyl benzoate, CHEBI:34925, .gamma.-(2-Methylpiperidyl)propyl benzoate, Piperocainio, 1-Piperidinepropanol, 2-methyl-, benzoate (ester), (.+/-.)-, Piperocaina [DCIT], Isocaine (iso-sol. Co.) base, NCGC00167552-01, Piperocaine [INN:BAN], UNII-F66XUI6GZL, Piperocainum [INN-Latin], Piperocainio [INN-Spanish], 2-Methyl-1-piperidinopropanol, benzoate, BRN 0012274, 3-Benzoxy-1-(2-methylpiperidino)propane, EINECS 205-262-1, 2-Methyl-1-piperidinepropanol benzoate, PIPEROCAINE [MI], PIPEROCAINE [INN], SCHEMBL25713, PIPEROCAINE [WHO-DD], 5-20-04-00079 (Beilstein Handbook Reference), CHEMBL127865, BDBM50225704, 3-(2-Methylpiperidino)propyl benzoate, 2-Methyl-1-piperidinepropanol, benzoate, NS00007711, 3-(2-Methyl-1-piperidinyl)propyl benzoate #, Q7197363, (+/-)-2-METHYL-1-PIPERIDINEPROPANOL BENZOATE, 1-PIPERIDINEPROPANOL, 2-METHYL-, 1-BENZOATE, (+/-)-3-BENZOXY-1-(2-METHYLPIPERIDINO)PROPANE, 1-Piperidinepropanol, 2-methyl-, benzoate, (.+/-.)-, 1-PIPERIDINEPROPANOL, 2-METHYL-, BENZOATE (ESTER), (+/-)-
Theoretical properties:
molecular_formula: C16H23NO2
molecular_weight: 261.36 g/mol
exact_mass: 261.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Piperocaine is a benzoate ester.
chembl: PIPEROCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piperocaine is a local anesthetic drug developed in the 1920s and used as its hydrochloride salt for infiltration and nerve blocks.
Compound: 2-Propanoyl-3-(4-tolyl)tropane
SMILES: O=C([C@H]1[C@@H](c2ccc(C)cc2)C[C@H]3N([C@@H]1CC3)C)CC
InChIKey: PZEAJTAVRYLBTK-LHHMISFZSA-N
Synonyms: 2-Propanoyl-3-(4-tolyl)tropane, 2-PTT, 152783-29-4, 2-Propanoyl-3-(4-toluyl)tropane, DTXSID60934599, rel-(+)-1-((1R,2S,3S,5S)-8-Methyl-3-(4-methylphenyl)-8-azabicyclo(3.2.1)oct-2-yl)-1-propanone, rel-(+)-1-[(1R,2S,3S,5S)-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-yl]-1-propanone, RefChem:930612, DTXCID501766854, 1-[(1R,2S,3S,5S)-8-METHYL-3-(4-METHYLPHENYL)-8-AZABICYCLO[3.2.1]OCTAN-2-YL]PROPAN-1-ONE, 2beta-Propanoyl-3beta-(4-tolyl)tropane, 1-(8-Methyl-3-(4-methylphenyl)-8-azabicyclo(3.2.1)oct-2-yl)-1-propanone (1R-(exo,exo))-, SCHEMBL20942835, 2beta-propanoyl-3beta-(4-tolyl)-tropane, 1-Propanone, 1-(8-methyl-3-(4-methylphenyl)-8-azabicyclo(3.2.1)oct-2-yl)-, (1R-(exo,exo))-
Theoretical properties:
molecular_formula: C18H25NO
molecular_weight: 271.4 g/mol
exact_mass: 271.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2β-Propanoyl-3β-(4-tolyl)tropane also known as WF-11 or 2-PTT is a cocaine analogue 20 times more potent than cocaine at binding to the dopamine transporter with increased selectivity for the norepinephrine transporters. It also shows marked increase in metabolic stability. In contrast to the findings of cocaine effects, WF-11 has been shown to produce a uniform downregulation of tyrosine hydroxylase protein and activity gene expression with a regimen of use.
Compound: SB49882
SMILES: O=C(OC)C1C(c2cc3c(cccc3)cc2)CCN(C1)C
InChIKey: HGWWVVYOQKETON-UHFFFAOYSA-N
Synonyms: SB49882
Theoretical properties:
molecular_formula: C18H21NO2
molecular_weight: 283.4 g/mol
exact_mass: 283.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: