JAZL/ChemGist-CHON huggingface dataset:
Compound: Phenylmethylbarbituric acid
SMILES: O=C1NC(=O)C(c2ccccc2)(C)C(N1)=O
InChIKey: LSAOZCAKUIANSQ-UHFFFAOYSA-N
Synonyms: Phenylmethylbarbituric acid, Heptobarbital, Mephebarbital, Rutonal, Eudan, Methylphenylbarbital, 76-94-8, 5-Methyl-5-phenylbarbituric acid, 5-Methyl-5-phenylbarbityric acid, 5-Phenyl-5-methylbarbituric acid, Barbituric acid, 5-methyl-5-phenyl-, NSC 80543, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-methyl-5-phenyl-, EINECS 200-994-8, GFR227X6YY, BRN 0201825, 5-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione, NSC-80543, DTXSID00226900, 5-24-09-00283 (Beilstein Handbook Reference), PHENYLMETHYLBARBITURIC ACID [MI], PHENOBARBITAL IMPURITY C [EP IMPURITY], PHENOBARBITAL SODIUM IMPURITY C [EP IMPURITY], PHENOBARBITAL IMPURITY C (EP IMPURITY), PHENOBARBITAL SODIUM IMPURITY C (EP IMPURITY), RefChem:861808, DTXCID90149391, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-methyl-5-phenyl-(9CI), 200-994-8, 5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione, 5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione, CHEMBL329617, Heptobarbital (1mg/ml in Acetonitrile), UNII-GFR227X6YY, Phenobarbital EP Impurity C, 5-methyl-5-phenyl-barbituric acid, 5-Methyl-5-phenyl-pyrimidine-2,4,6-trione, Phenobarbital Impurity 14, SCHEMBL77738, CHEBI:134900, NSC80543, BDBM50099127, STK299179, Heptobarbital (1 mg/ml in Acetonitrile), NS00037866, Q15409436, 2,6(1H,3H,5H)-Pyrimidinetrione, 5-methyl-5-phenyl-, Phenylmethylbarbituric Acid (5-Methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione)
Theoretical properties:
molecular_formula: C11H10N2O3
molecular_weight: 218.21 g/mol
exact_mass: 218.06914219 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Heptobarbital is a member of barbiturates.
wikipedia: Heptobarbital (Rutonal), also known as phenylmethylbarbituric acid is a barbiturate derivative. It has often been confused with methylphenobarbital because both drugs contain a methylphenyl moiety and are overall very similar in structure.
Compound: Quisqualamine
SMILES: O=c1on(CCN)c([nH]1)=O
InChIKey: LIPCXBVXQUFCSC-UHFFFAOYSA-N
Synonyms: Quisqualamine, 68373-11-5, 2-(2-aminoethyl)-1,2,4-oxadiazolidine-3,5-dione, PJ4RW6N4EA, DTXSID60218503, 1,2,4-Oxadiazolidine-3,5-dione, 2-(2-aminoethyl)-, RefChem:178393, DTXCID40140994, 2-(2-Amino-ethyl)-[1,2,4]oxadiazolidine-3,5-dione, UNII-PJ4RW6N4EA, Biomol-NT_000262, BPBio1_000903, CHEMBL129648, SCHEMBL12648453, SCHEMBL19816948, AKOS006275276, NCGC00163286-01, Q7272628
Theoretical properties:
molecular_formula: C4H7N3O3
molecular_weight: 145.12 g/mol
exact_mass: 145.04874109 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 84.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Quisqualamine is the α-decarboxylated analogue of the glutamate receptor agonist and neurotoxin quisqualic acid and an analogue of the neurotransmitter γ-aminobutyric acid (GABA).
α-Decarboxylation of excitatory amino acids can produce derivatives with inhibitory effects. Relatedly, unlike quisqualic acid, quisqualamine has central depressant and neuroprotective effects, and appears to act predominantly as an agonist of the GABAA receptor and to a lesser extent as an agonist of the glycine receptor. Its actions are inhibited by GABAA receptor antagonists like bicuculline and picrotoxin and by the glycine receptor antagonist strychnine in vitro.
The NMDA receptor antagonists magnesium and DL-AP5, the AMPA and kainate receptor antagonist CNQX, and the GABAB receptor antagonist 2-hydroxysaclofen all do not affect quisqualamine's actions in vitro. As such, the drug does not appear to interact with the ionotropic glutamate receptors or GABAB receptor.
Compound: SCHEMBL2110805
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1[C@@]6(OC)C=C[C@]4([C@H](N(CC=C)CC5)C3)C[C@@H]6[C@@](O)(CCC)C
InChIKey: OSQIRUUENNTOQL-GCZKJHQNSA-N
Synonyms: SCHEMBL2110805, CHEMBL3989454, (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxypentan-2-yl]-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
Theoretical properties:
molecular_formula: C27H35NO4
molecular_weight: 437.6 g/mol
exact_mass: 437.25660860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: NORLEVORPHANOL
SMILES: Oc1cc2c(C[C@H]3NCC[C@]24[C@H]3CCCC4)cc1
InChIKey: IYNWSQDZXMGGGI-NUEKZKHPSA-N
Synonyms: NORLEVORPHANOL, Norlevorfanol, 1531-12-0, Norlevorphanolum, (-)-3-Hydroxymorphinan, NIH-7539, IDS-NN-006, IL94262N7K, DTXSID701018239, norlevorfanolo, (1R,9R,10R)-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5-trien-4-ol, (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol, RefChem:854738, DTXCID701476473, 216-236-4, 3-Hydroxymorphinan, Morphinan-3-ol, E4S6LA88PG, (+/-)-3-Hydroxymorphinan, Morphinan-3-ol, (+/-)-, UNII-E4S6LA88PG, 39131-41-4, Norlevorphanol (INN), NORLEVORPHANOL [INN], (-)-3-Morphinanol, Norlevorfanol [INN-Spanish], Norlevorphanolum [INN-Latin], UNII-IL94262N7K, Norlevorphanol [INN:BAN:DCF], EINECS 216-236-4, 9alpha-Morphinan-3-ol, NORLEVORPHANOL [MI], SCHEMBL23822, DEA No. 9634, CHEMBL3989483, SCHEMBL15204148, SCHEMBL29851122, DTXSID301336128, BDBM50505664, NS00010505, D12692, 2H-10,4A-IMINOETHANOPHENANTHREN-6-OL, 1,3,4,9,10,10A-HEXAHYDRO-
Theoretical properties:
molecular_formula: C16H21NO
molecular_weight: 243.34 g/mol
exact_mass: 243.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Norlevorphanol is an opioid analgesic of the morphinan family that was never marketed. It is the levo-isomer of 3-hydroxymorphinan (morphinan-3-ol). Norlevorphanol is a Schedule I Narcotic controlled substance in the United States with an ACSCN of 9634 and in 2014 it had an annual aggregate manufacturing quota of 52 grams. It is used as the hydrobromide (free base conversion ratio 0.750) and hydrochloride (0.870). It has morphine-like pharmacological properties.
Compound: Eptazocine
SMILES: Oc1cc2c(C[C@H]3CN(CC[C@@]2(C3)C)C)cc1
InChIKey: ZOWQTJXNFTWSCS-IAQYHMDHSA-N
Synonyms: Eptazocine, 72522-13-5, Eptazocina, Eptazocinum, 2208ZLI77S, 1,6-Methano-1H-4-benzazonin-10-ol, 2,3,4,5,6,7-hexahydro-1,4-dimethyl-, (1S)-, (-)-Eptazocine, RefChem:905551, 1,4-dimethyl-10-hydroxy-2,3,4,5,6,7-hexahydro-1,6-methano-1H-4-benzazocine, Eptazocine [INN], Sedapain, Eptazocine (INN), (-)-(1S,6S)-2,3,4,5,6,7-Hexahydro-1,4-dimethyl-1,6-methano-1H-4-benzazonin-10-ol, (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol, (1S,6S)-1,4-Dimethyl-2,3,4,5,6,7-hexahydro-1H-1,6-methanobenzo[e]azonin-10-ol, Eptazocinum [INN-Latin], Eptazocina [INN-Spanish], UNII-2208ZLI77S, EPTAZOCINE [MI], EPTAZOCINE [WHO-DD], SCHEMBL25862, CHEMBL70566, SCHEMBL29388574, CHEBI:134944, DTXSID501024513, HY-106568, 4517B, CS-0026069, D07904, Q5384037
Theoretical properties:
molecular_formula: C15H21NO
molecular_weight: 231.33 g/mol
exact_mass: 231.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Eptazocine is a member of tetralins.
wikipedia: Eptazocine (Sedapain) is an opioid analgesic which was introduced in Japan by Morishita in 1987. It acts as a mixed κ-opioid receptor agonist and μ-opioid receptor antagonist.
Compound: NS00125604
SMILES: O=C(CC[C@]1([C@]2(c3c(ccc(c3)O)C[C@@H]1N(C)CC2)C)C)CCCCC
InChIKey: UDNUCVYCLQJJBY-YTFSRNRJSA-N
Synonyms: NS00125604, Q7820754, 1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one
Theoretical properties:
molecular_formula: C23H35NO2
molecular_weight: 357.5 g/mol
exact_mass: 357.266779359 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Volazocine
SMILES: N1(C2C(C(c3ccccc3C2)(C)CC1)C)CC4CC4
InChIKey: SVKVWRTVTPUQBY-UHFFFAOYSA-N
Synonyms: Volazocine, Volazocina, WIN-23200, CHEMBL2106474, SCHEMBL11591683, SCHEMBL29356137, Q7940005
Theoretical properties:
molecular_formula: C18H25N
molecular_weight: 255.4 g/mol
exact_mass: 255.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Volazocine is an opioid analgesic of the benzomorphan class which was never marketed.
Compound: Cogazocine
SMILES: Oc1cc2c(CC3N(CC4CCC4)CCC2(C3(C)C)CC)cc1
InChIKey: IUUBFDSJJHOTDI-UHFFFAOYSA-N
Synonyms: Cogazocine, Cogazocina, 57653-29-9, Cogazocine [INN], Cogazocinum, UNII-6GKB767I3M, 6GKB767I3M, 3-(Cyclobutylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-ol, 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3-(cyclobutylmethyl)-6-ethyl-11,11-dimethyl-, RefChem:127409, 10-(cyclobutylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol, SCHEMBL2110700, CHEMBL2104583, DTXSID80866641, NS00122376, Q5141083, 3-(cyclobutylmethyl)-6-ethyl-11,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol
Theoretical properties:
molecular_formula: C21H31NO
molecular_weight: 313.5 g/mol
exact_mass: 313.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cogazocine (INN) is an opioid analgesic of the benzomorphan family which was never marketed.
Compound: Acarviosin
SMILES: O1[C@H](OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1C)N[C@@H]2C=C([C@H](O)[C@H]([C@@H]2O)O)CO
InChIKey: KFHKERRGDZTZQJ-HHHVGSORSA-N
Synonyms: Acarviosin, Acarviosine, (R(-))-Acarviosine, (S(-))-Acarviosine, 141902-24-1, DTXSID30161850, Methyl 4,6-dideoxy-4-(((1,4,6-5)-4,5,6-trihydroxy-3-hydroxymethyl-2-cyclohexen-1-yl)amino)glucopyranoside, acarviosine, R(-)-, RefChem:108718, DTXCID6084341, (1R,2R,3S,6R)-6-[[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, alpha-D-Glucopyranoside, methyl 4,6-dideoxy-4-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-, (1R-(1alpha,4alpha,5beta,6alpha))-, SCHEMBL5159805, CHEBI:188586, Q4672157, Methyl 4,6-dideoxy-4-{[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranoside
Theoretical properties:
molecular_formula: C14H25NO8
molecular_weight: 335.35 g/mol
exact_mass: 335.15801676 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 152 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acarviosin is a glycoside and an amino cyclitol.
wikipedia: Acarviosin is a sugar composed of cyclohexitol linked to a 4-amino-4,6-dideoxy-D-glucopyranose. Acarviosin is part of the potent α-amylase inhibitor acarbose and its derivatives. Acarviosin is a product of the degradation of acarbose by gut microbiota, the glycoside hydrolase from gut bacteria Lactobacillus plantarum is able to hydrolyze acarbose to maltose and acarviosin. The nitrogen atom binds to α-amylase more tightly than the natural substrate making it more potent than other inhibitors. Several other acarviosin-containing α-amylase inhibitors have been found in microbes including isovalertatins  and butytatins  from Streptomyces luteogriseus and longer oligosaccharides from Streptomyces coelicoflavus.
Compound: 5-([1,1'-Biphenyl]-4-ylmethyl)-N,N-dimethyl-1H-tetrazole-1-carboxamide
SMILES: O=C(n1nnnc1Cc2ccc(-c3ccccc3)cc2)N(C)C
InChIKey: GZNIYOXWFCDBBJ-UHFFFAOYSA-N
Synonyms: 5-([1,1'-Biphenyl]-4-ylmethyl)-N,N-dimethyl-1H-tetrazole-1-carboxamide, 5-Biphenyl-4-ylmethyl-tetrazole-1-carboxylic acid dimethylamide, DTXSID001024706, 5-((1,1'-Biphenyl)-4-ylmethyl)-N,N-dimethyl-1H-tetrazole-1-carboxamide, RefChem:528477, DTXCID501508894, 663-339-9, LY2183240, 874902-19-9, LY-2183240, LY 2183240, N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxamide, 2WBU91OKM7, CHEMBL509860, 1H-Tetrazole-1-carboxamide, 5-((1,1'-biphenyl)-4-ylmethyl)-N,N-dimethyl-, 1H-Tetrazole-1-carboxamide, 5-([1,1'-biphenyl]-4-ylmethyl)-N,N-dimethyl-, UNII-2WBU91OKM7, orb1308103, SCHEMBL2184828, BDBM26736, CHEBI:92670, GLXC-04694, HMS3269E15, HMS3413O06, HMS3677O06, EX-A4760, MFCD08703123, AKOS024457108, CS-0913, LP01268, SDCCGSBI-0633820.P001, NCGC00159571-01, AC-36729, AS-82203, CL175181, DA-55099, HY-10865, NS00017728, S8052, F84861, Q6460409, BRD-K37865504-001-01-7, BRD-K37865504-001-04-1, N,N-dimethyl-5-[(4-phenylphenyl)methyl]-1-tetrazolecarboxamide, 5-(biphenyl-4-ylmethyl)-n,n-dimethyl-1h-tetrazole-1-carboxamide, 5-[[(1,1'-Biphenyl)-4-YL]methyl]-N,n-dimethyl-1H-tetrazole-1-carboxamide, N,N-dimethyl-5-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazole-1-carboxamide
Theoretical properties:
molecular_formula: C17H17N5O
molecular_weight: 307.35 g/mol
exact_mass: 307.14331018 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 63.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: LY-2183240 is a member of the class of tetrazoles that is 1H-tetrazole substituted by N,N-dimethylcarbonyl and [biphenyl]-4-ylmethyl groups at positions 1 and 5, respectively. It was developed by Eli Lilly as a potent inhibitor of anandamide re-uptake and fatty acid amide hydrolase, the enzyme responsible for degrading anandamide. It has a role as an anxiolytic drug, an analgesic and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a tertiary carboxamide, a member of biphenyls and a member of tetrazoles.
chebi: A member of the class of tetrazoles that is 1<em>H</em>-tetrazole substituted by <em>N</em>,<em>N</em>-dimethylcarbonyl and [biphenyl]-4-ylmethyl groups at positions 1 and 5, respectively. It was developed by Eli Lilly as a potent inhibitor of anandamide re-uptake and fatty acid amide hydrolase, the enzyme responsible for degrading anandamide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: CHEMBL325728
SMILES: O=C(Oc1c(OC)cc(C)cc1OC)C(N(CCOC)CCOC)CC
InChIKey: GKRFHHRXDUACIN-UHFFFAOYSA-N
Synonyms: CHEMBL325728, SCHEMBL7433827
Theoretical properties:
molecular_formula: C19H31NO6
molecular_weight: 369.5 g/mol
exact_mass: 369.21513771 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 13
heavy_atom_count: 26
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: ORG-25935 free base
SMILES: O=C(O)CN(C[C@@H]1[C@@H](c2c(cc(OC)cc2)CC1)c3ccccc3)C
InChIKey: UEBBYLJZCHTLEG-UTKZUKDTSA-N
Synonyms: ORG-25935 free base, Org-25935, 1147011-84-4, SCH 900435, SCH-900435, 55L20667O4, Glycine, N-methyl-N-(((1R,2S)-1,2,3,4-tetrahydro-6-methoxy-1-phenyl-2-naphthalenyl)methyl)-, UNII-55L20667O4, SCHEMBL1761267, CHEMBL4228124, DTXSID401045253, BDBM50459962, DB12220, NS00072097, Q7101732, N-Methyl-N-[[(1R,2S)-1,2,3,4-tetrahydro-6-methoxy-1-phenyl-2-naphthalenyl]methyl]glycine
Theoretical properties:
molecular_formula: C21H25NO3
molecular_weight: 339.4 g/mol
exact_mass: 339.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Institute for Liberty and Democracy (ILD) is a think tank based in Lima devoted to the promotion of property rights in developing countries. It was established in 1981 by Peruvian economist Hernando de Soto. The ILD works with developing countries to implement property and business rights reforms that provide the legal tools and institutions required for citizens to participate in the formal economy.
Compound: Mazapertine
SMILES: O=C(N1CCCCC1)c2cc(ccc2)CN3CCN(c4c(OC(C)C)cccc4)CC3
InChIKey: ZKZFPRUSWCYSGT-UHFFFAOYSA-N
Synonyms: Mazapertine, 134208-17-6, Mazapertine [INN], UNII-N0X1XW704P, mazapertina, N0X1XW704P, RWJ-377796, MAZAPERTINE [WHO-DD], DTXSID40158594, 1-(.ALPHA.-(4-(O-ISOPROPOXYPHENYL)-1-PIPERAZINYL)-M-TOLUOYL)PIPERIDINE, PIPERIDINE, 1-(3-((4-(2-(1-METHYLETHOXY)PHENYL)-1-PIPERAZINYL)METHYL)BENZOYL)-, mazapertinum, RefChem:156022, DTXCID7081085, 1-(ALPHA-(4-(O-ISOPROPOXYPHENYL)-1-PIPERAZINYL)-M-TOLUOYL)PIPERIDINE, piperidin-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone, CHEMBL10085, 1-{[3-(piperidine-1-carbonyl)phenyl]methyl}-4-[2-(propan-2-yloxy)phenyl]piperazine, SCHEMBL636631, ZKZFPRUSWCYSGT-UHFFFAOYSA-N, BDBM50029257, EBC-08807, NS00127237, EN300-6503749, L001470, Q15426196, Z2161394331, (3-((4-(2-isopropoxyphenyl)piperazin-1-yl)methyl)phenyl)(piperidin-1-yl)methanone, (Piperidin-1-yl){3-[(4-{2-[(propan-2-yl)oxy]phenyl}piperazin-1-yl)methyl]phenyl}methanone, {3-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-piperidin-1-yl-methanone, 1-[3-[[4-[2-(1-methylethoxy)phenyl]-1-piperazinyl]methyl]benzoyl]piperidine
Theoretical properties:
molecular_formula: C26H35N3O2
molecular_weight: 421.6 g/mol
exact_mass: 421.27292737 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 36 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Mazapertine (RWJ-37796) is an antipsychotic agent that was developed by Johnson & Johnson but never marketed.  It exerts its pharmacological effect through affinity for dopamine D2, serotonin 5-HT1A, and α1-adrenergic receptors.
Mazapertine is safe and well tolerated when administered orally.
Analogs of mazapertine with conformational restriction have been prepared and have greater affinity for the 5-HT1A receptor.
Compound: PROPYL HEXANOATE
SMILES: O=C(OCCC)CCCCC
InChIKey: HTUIWRWYYVBCFT-UHFFFAOYSA-N
Synonyms: PROPYL HEXANOATE, Propyl caproate, Hexanoic acid, propyl ester, FEMA No. 2949, Propyl hexanoate (natural), UNII-30A840S94U, EINECS 210-963-0, NSC 53784, NSC-53784, 30A840S94U, 1-PROPYL N-CAPROATE, AI3-06014, DTXSID3060823, CHEBI:87365, FEMA 2949, Propyl caproic acid, Propyl hexanoic acid, Caproate propyl ester, Hexanoate propyl ester, Propionyl hexanoic acid, RefChem:176496, DTXCID5043421, 210-963-0, HTUIWRWYYVBCFT-UHFFFAOYSA-N, 626-77-7, Caproic acid propyl ester, n-Propyl hexanoate, Hexanoic Acid Propyl Ester, propionyl hexanoate, n-Propyl n-hexanoate, MFCD00053803, WE(3:0/6:0), propylhexanoate, n-propyl hexanoaten, Caproic acid propylester, caproyl acid propyl ester, SCHEMBL125719, SCHEMBL128078, SCHEMBL130828, SCHEMBL450537, orb2942873, SCHEMBL4787239, SCHEMBL7838112, Propyl hexanoate, >=98%, FG, N-PROPYL HEXANOATE [FHFI], NSC53784, LMFA07010435, MSK1923-100A, AKOS008948029, CS-W014332, HY-W013616, Propyl hexanoate, natural, >=95%, FG, LS-13710, DB-003611, NS00022561, P1940, ST50824700, D92174, F544671, Q3135041, Ropyl hexanoate Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C9H18O2
molecular_weight: 158.24 g/mol
exact_mass: 158.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 184.00 to 187.00 °C. @ 760.00 mm Hg
melting_point: -69 °C
density: 0.865-0.871
solubility: soluble in alcohol;  insoluble in water
Descriptions:
pubchem: Propyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It is functionally related to a propan-1-ol.
chebi: A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with  propan-1-ol.
wikipedia: Propyl hexanoate (C9H18O2), also known as propyl caproate, is an ester formed by the reaction of propanol with hexanoic acid. Although it is a completely different ester, propyl hexanoate shares the same chemical formula with methyl octanoate, ethyl heptanoate, butyl pentanoate, etc. because they all have the same total carbon chain length. The scent of this ester can be described as that of blackberries, pineapple, cheese or wine.
Compound: 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=c1c(OC2OC(C(=O)O)C(O)C(C2O)O)c(oc3c1c(O)cc(c3)O)-c4cc(O)c(O)cc4
InChIKey: DUBCCGAQYVUYEU-UHFFFAOYSA-N
Synonyms: 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 6-(2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4-Oxochromen-3-Yl)Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid, RefChem:1073670, Quercetin 3-O-b-D-glucuronide, Quercetin 3-O-glucuronide;Quercetin 3-glucuronide, MLS000563480, SCHEMBL3733460, CHEMBL1506682, HMS2223E09, SMR000232284, Quercetin-3-glucuronideQUERCETIN GLUCURONIDE
Theoretical properties:
molecular_formula: C21H18O13
molecular_weight: 478.4 g/mol
exact_mass: 478.07474062 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 4
heavy_atom_count: 34
topological_polar_surface_area: 224 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A quercetin <em>O</em>-glycoside that consists of quercetin attached to a β-<small>D</small>-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from <em>Salvia</em> and <em>Phaseolus vulgaris</em>, it exhibits antioxidant and antidepressant activities.
Compound: 17920-88-6
SMILES: o1c(ccc1)C(c2occc2)(C)C
InChIKey: OFBSTYYRPIFDPM-UHFFFAOYSA-N
Synonyms: 17920-88-6, Furan, 2,2'-(1-methylethylidene)bis-, DTXSID9073416, 2,2'-(1-METHYLETHYLIDENE)BIS(FURAN), 2,2'-(1-Methylethylidene)bis[furan], RefChem:607728, DTXCID8035689, 2,2'-(Propane-2,2-diyl)difuran, 2,2-Di(2-furyl)propane, 2,2-Di-2-furylpropane, 2-[2-(furan-2-yl)propan-2-yl]furan, 2,2-difurylpropane, W5XD66N8BT, MFCD00142762, 2,2'-Isopropylidenedifuran, 2,2-di-(2-Furyl)propane, UNII-W5XD66N8BT, SCHEMBL181942, OFBSTYYRPIFDPM-UHFFFAOYSA-, 2,2-DI(2-FURAN)PROPANE, 2,2-BIS(2-FURYL)PROPANE, 2-(2-furan-2-ylpropan-2-yl)furan, 2-[1-(2-furyl)-1-methyl-ethyl]furan, SY274113, 2-[1-(2-Furyl)-1-methylethyl]furan #, D2033, NS00124012, 2-(1-(2-FURYL)-1-METHYLETHYL)FURAN, F74418, F862103, Q4596746, InChI=1/C11H12O2/c1-11(2,9-5-3-7-12-9)10-6-4-8-13-10/h3-8H,1-2H3
Theoretical properties:
molecular_formula: C11H12O2
molecular_weight: 176.21 g/mol
exact_mass: 176.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,2-Di-2-furylpropane is a condensation product of furan and acetone. It is a relatively high boiling liquid (boiling point: 85−90 °C at 13 torr) and is a precursor (via hydrogenation) to the rubber additive bis(tetrahydrofuryl)propane used in the manufacture of high vinyl content rubber for high performance tires.