JAZL/ChemGist-CHON huggingface dataset:
Compound: CHEMBL46521
SMILES: O=c1nc([nH]c2c1[N+]3=CN(c4ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc4)CC3CN2)N
InChIKey: MEANFMOQMXYMCT-UHFFFAOYSA-O
Synonyms: CHEMBL46521, SCHEMBL15263074, SCHEMBL21582235, SCHEMBL29700681, Q2823228
Theoretical properties:
molecular_formula: C20H22N7O6+
molecular_weight: 456.4 g/mol
exact_mass: 456.16315645 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 7
heavy_atom_count: 33
topological_polar_surface_area: 189 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5,10-Methenyltetrahydrofolate (5,10-CH=THF) is a form of tetrahydrofolate that is an intermediate in metabolism.  5,10-CH=THF is a coenzyme that accepts and donates methenyl (CH=) groups. 
It is produced from 5,10-methylenetetrahydrofolate by either a NAD+ dependent methylenetetrahydrofolate dehydrogenase, or a NADP+ dependent dehydrogenase. It can also be produced as an intermediate in histidine catabolism, by formiminotransferase cyclodeaminase, from 5-formiminotetrahydrofolate.
5,10-CH=THF is a substrate for methenyltetrahydrofolate cyclohydrolase, which converts it into 10-formyltetrahydrofolate.
Compound: 4-Hydroxypyrimidine
SMILES: O=c1[nH]cncc1
InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N
Synonyms: 4-Hydroxypyrimidine, 4-Pyrimidinol, 4562-27-0, 4-Pyrimidinone, 4-Pyrimidone, 4(1H)-PYRIMIDINONE, Deaminoisocytosine, 4-Oxopyrimidine, K43V90OY4L, NSC-1575, NSC-157911, DTXSID5063524, RefChem:524080, 4-OH-P, DTXCID2040442, 224-932-4, pyrimidin-4-ol, 51953-18-5, pyrimidin-4(3H)-one, 4(3H)-Pyrimidone, pyrimidin-4(1H)-one, 1H-pyrimidin-6-one, 542-27-8, 3,4-dihydropyrimidin-4-one, 4-Oxypyrimidine, 6-Hydroxypyrimidine, 1H-Pyrimidin-4-one, pyrimidin-4-one, MFCD00038024, NSC 1575, MFCD00006664, NSC 157911, 4-Pyrimidinol (VAN), pyrimidine-4(3h)-one, EINECS 224-932-4, UNII-K43V90OY4L, AI3-52024, 4-hydroxy-pyrimidine, 4-(lH)-pyrimidinone, 3-hydropyrimidin-4-one, Pyrimidine, 4-hydroxy-, SCHEMBL38551, SCHEMBL38552, SCHEMBL102661, SCHEMBL127628, SCHEMBL130426, SCHEMBL303343, SCHEMBL726353, SCHEMBL734370, orb3029383, orb3029408, SCHEMBL1382590, SCHEMBL1428181, SCHEMBL1807408, SCHEMBL4398562, SCHEMBL5672168, SCHEMBL7326604, SCHEMBL8105493, SCHEMBL8109681, SCHEMBL9902226, SCHEMBL9902374, SCHEMBL17969169, SCHEMBL29725232, NSC1575, PDK0252, 4(3H)-Pyrimidinone, >=98%, AC-943, FL0290, NSC157911, SBB055919, STK409564, STL185515, AKOS001448755, AKOS009157155, AKOS015892532, AC-2727, FP57999, GS-5924, PB32093, SB10165, AC-25243, DA-42222, SY002707, SY046617, 4(3H)-Pyrimidinone, >=98.0% (NT), DB-051325, DB-298939, UW7350100, CS-0019949, H1000, NS00049364, ST50412124, EN300-67372, O12062, AB00171795-03, AC-907/30002018, AC-907/34115014, F068731, F338417, F793534, A1-00389, Q17572767, F3329-0407, Z314605438, 4-Hydroxypyrimidine pound>>4-Pyrimidinol pound>>4(3)-Pyrimidone, InChI=1/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7
Theoretical properties:
molecular_formula: C4H4N2O
molecular_weight: 96.09 g/mol
exact_mass: 96.032362755 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000664 [mmHg]
Descriptions:
wikipedia: Pyrimidone is the name given to either of two heterocyclic compounds with the formula C4H4N2O: 2-pyrimidone and 4-pyrimidone. The compounds can also be called 2-hydroxypyrimidine or 4-hydroxypyrimidine respectively, based on a substituted pyrimidine, or 1,3-diazine, ring.
Compound: 64280-14-4
SMILES: O=C(O)C1=CC2c3c(OC(C2CC1)(C)C)cc(CCCCC)cc3O
InChIKey: YOVRGSHRZRJTLZ-UHFFFAOYSA-N
Synonyms: 64280-14-4, 11-Nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid, RefChem:77962, 11-Nor-9-carboxy-thc, Thc-11-oic acid, tetrahydrocannabinol-7-oic acid, delta-9-11-Carboxytetrahydrocannabinol, delta(1)-Tetrahydrocannabinol-7-oic acid, delta(9)-Tetrahydrocannabinol-11-oic-acid, 1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid, Hexadeutero-11-nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid, (6aR-trans)-isomer of 11-nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid, 1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,d)pyran-9-carboxylic acid, 1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-9-carboxylic acid, (?)-11-nor-9-carboxy-?9-THC (CRM), 6H-Dibenzo[b,d]pyran-9-carboxylicacid,6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-(pentyl-5,5,5-d3)-,(6ar,10ar)-rel-(9ci), Nor-9-carboxy-delta9-THC, 1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6h-benzo[c]chromene-9-carboxylic acid, SCHEMBL3954439, DTXSID8074788, CHEBI:167808, YOVRGSHRZRJTLZ-UHFFFAOYSA-N, FFA38115, LFA76552, 11-Nor-9-carboxy-delta-9-THC-D3, NS00010151, Q4547226, 11-Nor-.delta.-9-tetrahydrocannabinol-9-carboxylic acid, (6aR,10aR)-Rel-6a,7,8,10a-tetrahydro-1-hydroxy-6,6-di(methyl-d3)-3-(pentyl-5,5,5-d3)-6H-dibenzo[B,D]pyran-9-carboxylic acid, 2083624-89-7, 6H-Dibenzo(b,d)pyran-9-carboxylic acid, 6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, 6H-Dibenzo[b,d]pyran-9-carboxylic acid,6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-
Theoretical properties:
molecular_formula: C21H28O4
molecular_weight: 344.4 g/mol
exact_mass: 344.19875937 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nor-9-carboxy-delta9-THC is a 1-benzopyran.
wikipedia: Sidney is a town in Sharp County, Arkansas, United States. As of the 2020 census, Sidney had a population of 192.
Compound: JWH-051
SMILES: O1c2c(ccc(c2)C(CCCCCC)(C)C)[C@@H]3CC(CO)=CC[C@H]3C1(C)C
InChIKey: ORTVDISIJXKUAV-FCHUYYIVSA-N
Synonyms: JWH-051, Deoxy-HU210, CHEMBL1277685, SCHEMBL12632439, SCHEMBL31611112, DTXSID001027455, BDBM50330773, Q6109180, ((6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl)methanol, [(6aR,10aR)-6,6-Dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methanol
Theoretical properties:
molecular_formula: C25H38O2
molecular_weight: 370.6 g/mol
exact_mass: 370.287180451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JWH-051 is an analgesic drug which is a cannabinoid agonist. Its chemical structure is closely related to that of the potent cannabinoid agonist HU-210, with the only difference being the removal of the hydroxyl group at position 1 of the aromatic ring. It was discovered and named after John W. Huffman.
JWH-051 retains high affinity for the CB1 receptor, but is a much stronger agonist for CB2, with a Ki value of 14nM at CB2 vs 19nM at CB1. It was one of the first CB2-selective ligands developed, although its selectivity for CB2 is modest compared to newer compounds such as HU-308.
It has similar effects to other cannabinoid agonists such as sedation and analgesia, but with a relatively strong antiinflammatory effect due to its strong activity at CB2.
Compound: L-759,633
SMILES: O1c2c(c(OC)cc(c2)C(CCCCCC)(C)C)[C@@H]3CC(C)=CC[C@H]3C1(C)C
InChIKey: SUFMHSFGODDLKI-NHCUHLMSSA-N
Synonyms: L-759,633, L-759633, L759633, (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene, (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo(c)chromene, RefChem:151770, SUFMHSFGODDLKI-UHFFFAOYSA-N, 174627-50-0, CHEMBL57367, 6H-Dibenzo[b,d]pyran, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-methoxy-6,6,9-trimethyl-, (6aR,10aR)-, L 759633, NCGC00161409-01, GTPL748, orb610298, SCHEMBL3700199, SCHEMBL29381946, CHEBI:191050, HMS3650M20, BDBM50287939, NSC792740, AKOS024457097, NSC-792740, (6aR,10aR)-3-(1,1-Dimethylheptyl)-6a,7,10,10a-tetrahydro-1-methoxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran, MS-32551, DB-215041, CS-0032863, SR-01000946309, Q6456083, SR-01000946309-1, (6Ar,10ar)-1-methoxy-6,6,9-trimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene, (6aR,10aR)-3-(1,1-Dimethyl-heptyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene
Theoretical properties:
molecular_formula: C26H40O2
molecular_weight: 384.6 g/mol
exact_mass: 384.302830514 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6h-dibenzo[b,d]pyran, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-methoxy-6,6,9-trimethyl-, (6ar,10ar)- is a 1-benzopyran.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: L-759,633 is an analgesic drug that is a cannabinoid agonist. It is a fairly selective agonist for the CB2 receptor, with selectivity of 163x for CB2 over CB1.
It produces some similar effects to other cannabinoid agonists such as analgesia, but with little or no sedative or psychoactive effects due to its weak CB1 activity, and a relatively strong antiinflammatory effect due to its strong activity at CB2.
Compound: 174627-56-6
SMILES: O1c2c(c(OC)cc(c2)C(CCCCCC)(C)C)[C@@H]3CC(=C)CC[C@H]3C1(C)C
InChIKey: BJIIKHXAZBTGLF-NHCUHLMSSA-N
Synonyms: 174627-56-6, L-759656, L759656, DTXSID601336684, L 759656, RefChem:151771, DTXCID201766924, L-759,656, (6aR,10aR)-1-methoxy-6,6-dimethyl-9-methylidene-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene, CHEMBL294013, GTPL749, SCHEMBL3688359, SCHEMBL29647952, BDBM50287940, AKOS024457098, (6aR,10aR)-3-(1,1-Dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-methoxy-6,6-dimethyl-9-methylene-6H-dibenzo[b,d]pyran, MS-32785, Q6456084, (6aR,10aR)-3-(1,1-Dimethyl-heptyl)-1-methoxy-6,6-dimethyl-9-methylene-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene
Theoretical properties:
molecular_formula: C26H40O2
molecular_weight: 384.6 g/mol
exact_mass: 384.302830514 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: L-759,656 is an analgesic drug that is a cannabinoid agonist. It is a highly selective agonist for the CB2 receptor, with selectivity of 414x for CB2 over CB1, although it is still not as selective as newer agents such as HU-308.
It produces some similar effects to other cannabinoid agonists such as analgesia, but with little or no sedative or psychoactive effects due to its weak CB1 activity, and a relatively strong antiinflammatory effect due to its strong activity at CB2.
SMILES: c12c(cccc1/C=C\3/c4c(cccc4)C(=C3)CCCCC)cccc2
InChIKey: FPESBQVTVSBBSE-OQKWZONESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: m-Anisidine
SMILES: O(c1cc(N)ccc1)C
InChIKey: NCBZRJODKRCREW-UHFFFAOYSA-N
Synonyms: m-Anisidine, 3-METHOXYANILINE, 536-90-3, m-Methoxyaniline, 3-Aminoanisole, 3-Methoxybenzenamine, Benzenamine, 3-methoxy-, m-Aminoanisole, m-Anisylamine, 1-Amino-3-methoxybenzene, 3-methoxyphenylamine, JXA144KX2I, m-Aminomethoxybenzene, DTXSID8024529, NSC-7631, 3-Aminophenol methyl ether, DTXCID604529, RefChem:154857, 208-651-4, 3-Anisidine, MFCD00007783, NSC 7631, Aniline, 3-methoxy-, 3-Methoxy aniline, CCRIS 5886, 3-Methoxy-phenylamine, EINECS 208-651-4, UNII-JXA144KX2I, BRN 0386119, meta-anisidine, AI3-52519, HSDB 7816, 3-methoxylaniline, 3-methoxy-aniline, meta-methoxyaniline, 3-methyoxy-aniline, 3-(methyloxy)aniline, 3-methoxy-benzenamine, m-Anisidine, 97%, (3-methoxyphenyl)-amine, ANISIDINE, M-, 3-Methoxy-1-aminobenzene, 14?-Hydroxy Prednisolone, M-ANISIDINE [HSDB], SCHEMBL66691, SCHEMBL66692, 4-13-00-00953 (Beilstein Handbook Reference), MLS001050108, SCHEMBL2021195, SCHEMBL2890991, SCHEMBL4256585, SCHEMBL7355750, SCHEMBL7824984, CHEMBL1500995, SCHEMBL29371962, NSC7631, CHEBI:194944, CS-D1422, MSK15059, Tox21_200820, SBB040499, STL163332, AKOS000119110, EBC-151148, FM41595, PS-4590, NCGC00091221-01, NCGC00091221-02, NCGC00258374-01, AC-10034, CAS-536-90-3, SMR000112350, DB-050406, A0485, m-Anisidine(Discontinued,See C4X-113158), NS00022326, ST45255318, EN300-19067, F88243, F043402, Q3296585, F2190-0440, Z104472536, InChI=1/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H, 104350-19-8
Theoretical properties:
molecular_formula: C7H9NO
molecular_weight: 123.15 g/mol
exact_mass: 123.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 35.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Pale yellow, oily liquid
color: Pale yellow, oily liquid
boiling_point: 484 °F at 760 mmHg (NTP, 1992)
melting_point: 30 to 34 °F (NTP, 1992)
density: 1.096 at 68 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 66 °F (NTP, 1992)
flash_point: greater than 235 °F (NTP, 1992)
vapor_pressure: 15.4 mmHg at 75 °F ; 21.8 mmHg at 115 °F; 32 mmHg at 144 °F (NTP, 1992)
Descriptions:
pubchem: 3-Methoxyaniline is an aromatic ether and a substituted aniline.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: m-Anisidine is an organic compound with the formula CH3OC6H4NH2. A clear light yellow or amber color liquid, commercial samples can appear brown owing to air oxidation. It is one of three isomers of the methoxy-containing aniline derivative.
Compound: ETAFEDRINE
SMILES: O[C@H](c1ccccc1)[C@@H](N(CC)C)C
InChIKey: IRVLBORJKFZWMI-JQWIXIFHSA-N
Synonyms: ETAFEDRINE, (-)-Etafedrine, (1r,2s)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol, Novedrin, 2Y6VQU63E8, Etafedrine, (-)-, Menetryl, DTXSID201016521, 7681-79-0, alpha-(1-(Ethylmethylamino)ethyl)benzyl alcohol, Etafedrina, Etafedrinum, Etaphedrine, (1R,2S)-2-(ethyl(methyl)amino)-1-phenylpropan-1-ol, l-N-ethylephedrine, Benzenemethanol, alpha-(1-(ethylmethylamino)ethyl)-, RefChem:591346, DTXCID101474712, 231-677-2, 256-359-0, 48141-64-6, Etafedrine [INN], [R-(R*,S*)]-alpha-[1-(ethylmethylamino)ethyl]benzyl alcohol, 1-N-Ethylephedrine, UNII-2Y6VQU63E8, (1R,2S)-N-Ethylephedrine, (R-(R*,S*))-alpha-(1-(Ethylmethylamino)ethyl)benzyl alcohol, EINECS 256-359-0, ETAFEDRINE [MI], ETAFEDRINE [WHO-DD], BENZENEMETHANOL, .ALPHA.-(1-(ETHYLMETHYLAMINO)ETHYL)-, SCHEMBL14384530, BENZENEMETHANOL, .ALPHA.-((1S)-1-(ETHYLMETHYLAMINO)ETHYL)-, (.ALPHA.R)-, EBC-26173, DB11587, NS00098916, EN300-8981579, Q5402378, .ALPHA.-(1-(ETHYLMETHYLAMINO)ETHYL)BENZYL ALCOHOL
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: 4
heavy_atom_count: 14
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 108-110
Descriptions:
wikipedia: Etafedrine (INNTooltip International Nonproprietary Name, BANTooltip British Approved Name), sold under the brand name Nethaprin among others and also known as N-ethylephedrine, is a sympathomimetic agent used as a bronchodilator to treat asthma. It was previously commercially available as both the free base and as the hydrochloride salt from Sanofi-Aventis (now Sanofi) but is now no longer marketed.
Compound: 4-((6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl)carbonyl)benzonitrile
SMILES: O=C(c1ccc(C#N)cc1)c2c(oc3c2ccc(c3)OC)-c4ccc(OC)cc4
InChIKey: RYNSGDFWBJWWSZ-UHFFFAOYSA-N
Synonyms: 4-((6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl)carbonyl)benzonitrile, RefChem:800175, 176977-56-3, LY320135, LY 320135, LY-320135, 4-(6-methoxy-2-(4-methoxyphenyl)benzofuran-3-carbonyl)benzonitrile, [6-Methoxy-2-(4-methoxyphenyl)benzo[b]furan-3-yl](4-cyanophenyl)methanone, 4-[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carbonyl]benzonitrile, 4-[[6-METHOXY-2-(4-METHOXYPHENYL)-3-BENZOFURANYL]CARBONYL]BENZONITRILE, CJY03984CT, 4-[6-methoxy-2-(4-methoxyphenyl)1-benzofuran-3-carbonyl]benzonitrile, Benzonitrile, 4-((6-methoxy-2-(4-methoxyphenyl)-3-benzofuranyl)carbonyl)-, Benzonitrile, 4-[[6-methoxy-2-(4-methoxyphenyl)-3-benzofuranyl]carbonyl]-, UNII-CJY03984CT, (6-METHOXY-2-(4-METHOXYPHENYL)BENZO(B)FURAN-3-YL)(4-CYANOPHENYL)METHANONE, NCGC00092385-01, GTPL742, MLS006010704, CHEMBL411481, orb1704389, SCHEMBL3736014, BDBM87014, CHEBI:93387, DTXSID901027464, GLXC-06629, HMS3268P20, HMS3414O09, HMS3678O09, AKOS022181895, CS-W011756, HY-W011040, CAS_5311257, NSC_5311257, NCGC00092385-02, BL159423, MS-32970, SMR004701677, DB-044280, LY320135?, LY 320135, >=98% (HPLC), L000363, Q6460421, BRD-K78637815-001-01-4, BRD-K78637815-001-02-2, BENZONITRILE,4-[[6-METHOXY-2-(4-METHOXYPHENYL)-3-BENZOFURANYL]CARBONYL]-
Theoretical properties:
molecular_formula: C24H17NO4
molecular_weight: 383.4 g/mol
exact_mass: 383.11575802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 72.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-[[6-methoxy-2-(4-methoxyphenyl)-3-benzofuranyl]-oxomethyl]benzonitrile is a member of benzofurans.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: CHEMBL68113
SMILES: O=C(N(CC)CC)c1ccc(C(c2ccccc2)=C3C[C@H]4N(CCc5ccccc5)[C@@H](C3)CC4)cc1
InChIKey: ZJOPBPNTQRUJNM-QRRGNZNSSA-N
Synonyms: CHEMBL68113, CHEMBL302801, RWJ-394674, DTXSID601018436, BDBM50144249, BDBM50144252, N,N-Diethyl-4-{(seqTrans)-phenyl[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl}benzamide, N,N-Diethyl-4-{[(1R,5S)-8-phenethyl-8-aza-bicyclo[3.2.1]oct-(3E)-ylidene]-phenyl-methyl}-benzamide, N,N-Diethyl-4-{[(1S,5R)-8-phenethyl-8-aza-bicyclo[3.2.1]oct-(3Z)-ylidene]-phenyl-methyl}-benzamide
Theoretical properties:
molecular_formula: C33H38N2O
molecular_weight: 478.7 g/mol
exact_mass: 478.298413840 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 36
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: RWJ-394674 is a drug that is used in scientific research. It is a potent, orally active analgesic drug that produces little respiratory depression. RWJ-394674 itself is a potent and selective agonist for δ-opioid receptors, with a Ki of 0.24 nM at δ and 72 nM at μ. However once inside the body, RWJ-394674 is dealkylated to its monodesethyl metabolite RWJ-413216, which is a potent agonist at the μ-opioid receptor and has less affinity for δ (Ki of 0.26 nM at μ, 46.7 nM at δ). The effect of RWJ-394674 when administered in vivo thus produces potent agonist effects at both μ and δ receptors through the combined actions of the parent drug and its active metabolite, with the δ-agonist effects counteracting the respiratory depression from the μ-opioid effects, and the only prominent side-effect being sedation.
Compound: Spirodone
SMILES: O=C(C(c1ccccc1)(c2ccccc2)CCN3CCC4(c5c(cccc5)CCC4)CC3)CC
InChIKey: ZVFXEHSJPKPKDW-UHFFFAOYSA-N
Synonyms: Spirodone, L4YPY81SBM, R-4066, UNII-L4YPY81SBM, 66194-36-3, 6-(3,4-Dihydrospiro(naphthalene-1(2H),4'-piperidin)-1'-yl)-4,4-diphenyl-3-hexanone, DTXSID101018281, 3-Hexanone, 6-(3,4-dihydrospiro(naphthalene-1(2H),4'-piperidin)-1'-yl)-4,4-diphenyl-, 3-Hexanone, 6-(3,4-dihydrospiro[naphthalene-1(2H),4'-piperidin]-1'-yl)-4,4-diphenyl-, RefChem:178456, DTXCID701437908, NOCAS_1018281, NSC665324, orb2945732, CHEMBL2010535, SCHEMBL17158172, NCI60_022534, HY-171234, Q7273255, 4,4-diphenyl-6-spiro[piperidine-4,1'-tetralin]-1-yl-hexan-3-one, 6-(3,4-Dihydro-2H-spiro[naphthalene-1,4'-piperidin]-1'-yl)-4,4-diphenylhexan-3-one
Theoretical properties:
molecular_formula: C32H37NO
molecular_weight: 451.6 g/mol
exact_mass: 451.287514804 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 34
topological_polar_surface_area: 20.3 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: R-4066 (Spirodone) is a drug which is a derivative of the opioid analgesic norpipanone, wherein the piperidine ring has been replaced by a tricyclic spiro heterocycle. Developed by Janssen Pharmaceutica, it is around 212× more potent than methadone as an analgesic in animal tests, with an effective oral dosage of 0.07 mg/kg, but is shorter acting, with a duration of action of around 3 hours. If the ketone function is reduced and acetylated, the racemate has a potency of 106× that of methadone and has an analgesic duration of 20.5 hours compared to 8 hours for methadone.
R-4066 has not been researched in humans, but would be expected to produce effects similar to those of fentanyl, including strong analgesia, sedation, euphoria, constipation, itching and respiratory depression which could be harmful or fatal.
Other related compounds include R-4837 [59708-47-3] & R-5260 [1109-69-9].
Compound: Perbenzoic acid
SMILES: O=C(OO)c1ccccc1
InChIKey: XCRBXWCUXJNEFX-UHFFFAOYSA-N
Synonyms: Perbenzoic acid, Peroxybenzoic acid, Benzenecarboperoxoic acid, Benzoyl hydroperoxide, 93-59-4, C0EZ97V99I, DTXSID10239223, RefChem:928822, DTXCID30161714, 202-260-2, benzoperoxoic acid, Kyselina perbenzoova, Kyselina peroxybenzoova, Benzoylhydrogen peroxide, Benzenecarboperoxoic-acid-, UNII-C0EZ97V99I, Kyselina perbenzoova [Czech], Dentavon, CCRIS 687, Kyselina peroxybenzoova [Czech], EINECS 202-260-2, BRN 1210120, SCHEMBL1816, PERBENZOIC ACID [MI], SCHEMBL877532, AKOS006275773, NS00041123, Q416737
Theoretical properties:
molecular_formula: C7H6O3
molecular_weight: 138.12 g/mol
exact_mass: 138.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Peroxybenzoic acid is an organic compound with the formula C6H5CO3H. It is the simplest aryl peroxy acid.  It may be synthesized from benzoic acid and hydrogen peroxide, or by the treatment of benzoyl peroxide with sodium methoxide, followed by acidification.
Like other peroxyacids, it may be used to generate epoxides, such as styrene oxide from styrene: