JAZL/ChemGist-CHON huggingface dataset:
Compound: O-2372
SMILES: O=C(N1CCOCC1)CCCCC(c2cc3OC([C@@H]4CC=C(C[C@H]4c3c(c2)O)C)(C)C)(C)C
InChIKey: ASKNFEPPYVJXIA-FGZHOGPDSA-N
Synonyms: O-2372, 874631-37-5, 26A5UES5ZR, DTXSID901029739, Q7071998, 1-Heptanone, 6-methyl-1-(4-morpholinyl)-6-[(6aR,10aR)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-3-yl]-, 6-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-6-methyl-1-(morpholin-4-yl)heptan-1-oneethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-6-methyl-1-(4-morpholinyl)-1-heptanone, 6-Methyl-1-(4-morpholinyl)-6-[(6aR,10aR)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-3-yl]-1-heptanone
Theoretical properties:
molecular_formula: C28H41NO4
molecular_weight: 455.6 g/mol
exact_mass: 455.30355879 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 59 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: O-2372 is an analgesic cannabinoid derivative created by Organix Inc. for use in scientific research. It has high affinity for both CB1 and CB2 receptors, with Ki values of 1.3 nM at CB1 and 0.57 nM at CB2, but is only moderately soluble in water compared to other related compounds such as O-2694, which it is a metabolite of.
Compound: ATAGABALIN
SMILES: O=C(O)CC1(C[C@H](C)[C@H](C1)C)CN
InChIKey: IUVMAUQEZFTTFB-YUMQZZPRSA-N
Synonyms: ATAGABALIN, 223445-75-8, 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid, Atagabalina, Atagabaline, JT7957Q2FB, PD-0200390, PD0200390, 2-((3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl)acetic acid, DTXSID80944993, ((3S,4S)-1-Aminomethyl-3,4-dimethylcyclopentyl)acetic acid, atagabalinum, RefChem:1077326, DTXCID401373321, CHEMBL593430, PD 0200390, (3S,4S)-1-(AMINOMETHYL)-3,4-DIMETHYLCYCLOPENTYL]ACETIC ACID, trans-dimethyl gababutin, [(3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl]acetic acid, Cyclopentaneacetic acid, 1-(aminomethyl)-3,4-dimethyl-, (3S,4S)-, Atagabalin [USAN], Atagabalin [USAN:INN], UNII-JT7957Q2FB, ((3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl)acetic acid, ATAGABALIN [INN], Atagabalin (USAN/INN), ATAGABALIN [WHO-DD], SCHEMBL121610, orb1698298, CHEBI:177397, BDBM50305887, AKOS030591721, DB12032, HY-14856, CS-0003598, NS00069596, PD-0200,390, D09581, (1-aminomethyl-3,4-dimethylcyclopentyl)acetic acid, Q4812635, 2-((3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl)aceticacid, 3,4-trans-2-(1-(aminomethyl)-3,4-dimethylcyclopentyl)acetic acid
Theoretical properties:
molecular_formula: C10H19NO2
molecular_weight: 185.26 g/mol
exact_mass: 185.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Atagabalin is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid.
chembl: ATAGABALIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Atagabalin (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name; developmental code name PD-0200390) is a drug developed by Pfizer and related to gabapentin, which similarly binds to the α2δ calcium channels (1 and 2). It was under development as a treatment for insomnia, but was discontinued following unsatisfactory trial results. The drug reached phase 2 clinical trials for this indication prior to the discontinuation of its development.
Compound: DTXSID601019084
SMILES: O=C1C(=C(O)C(CC=C(C)C)=C([C@@]1(O)CC=C(C)C)O)C(=O)CC(C)C
InChIKey: VMSLCPKYRPDHLN-NRFANRHFSA-N
Synonyms: DTXSID601019084, (6S)-3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one, 1263285-59-1, RefChem:1050695, DTXCID201477088, Humulon, .alpha.-Bitter acid, .alpha.-Lupulic acid, NSC56351, KHB4767H3K, NSC-56351, UNII-KHB4767H3K, Humolon, CCRIS 7249, 1,4,6-Trihydroxy-1,3-bis(2-isopentenyl)-5-isovaleryl-3,5-cyclohexadien-2-on, (-)-humulone, EINECS 247-725-0, NSC 56351, HUMULON [MI], (6s)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one, CHEMBL463491, SCHEMBL6125218, SCHEMBL29420849, SCHEMBL29420850, DTXSID901019083, AKOS015896738, 3,5,6beta-Trihydroxy-2-isovaleryl-4,6alpha-bis(3-methyl-2-butenyl)-2,4-cyclohexadienon, 2',3'-Dihydro-3'beta,4',6'-trihydroxy-3'alpha,5'-bis(3-methyl-2-butenyl)-2'-oxoisovalerophenon, Q28362389, (6R)-3,5,6-TRIHYDROXY-4,6-BIS(3-METHYL-2-BUTENYL)-2-(3-METHYL-1-OXOBUTYL)-2,4-CYCLOHEXADIEN-1-ONE, (6R)-3,5,6-Trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one, (6R)-3,5,6-Trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one, (6R)-3,5,6-trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one, 176022-26-7, 2-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-, 6(R)-
Theoretical properties:
molecular_formula: C21H30O5
molecular_weight: 362.5 g/mol
exact_mass: 362.20932405 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Fichtelite
SMILES: [C@]12([C@@H]3[C@H](C[C@@H](C(C)C)CC3)CC[C@H]1[C@H](CCC2)C)C
InChIKey: HTNCYKZTYXSRHL-DYKIIFRCSA-N
Synonyms: Fichtelite, 2221-95-6, UNII-24ST878V9I, 24ST878V9I, FICHTELITE [MI], DTXSID70176761, Phenanthrene, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1S,4aS,4bS,7S,8aS,10aS)-, Phenanthrene, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1S-(1alpha,4aalpha,4bbeta,7beta,8aalpha,10abeta))-, (1S,4aS,4bS,7S,8aS,10aS)-7-Isopropyl-1,4a-dimethyltetradecahydrophenanthrene, PHENANTHRENE, TETRADECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1S-(1.ALPHA.,4A.ALPHA.,4B.BETA.,7.BETA.,8A.ALPHA.,10A.BETA.))-, Phenanthrene, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1S-(1.alpha.,4a.alpha.,4b.beta.,7.beta.,8a.alpha.,10a.beta.)]-, RefChem:140395, DTXCID3099252, HTNCYKZTYXSRHL-DYKIIFRCSA-N, 18-Norabietane, (2S,4aS,4bS,8S,8aS,10aS)-4b,8-dimethyl-2-propan-2-yl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene, Fichtelit, SCHEMBL27197494, (1S,4AS,4BS,7S,8AS,10AS)-1,4A-DIMETHYL-7-(PROPAN-2-YL)-TETRADECAHYDROPHENANTHRENE, Q4553717, (1S,4aS,4bS,7S,8aS,10aS)-1,4a-Dimethyl-7-(propan-2-yl)tetradecahydrophenanthrene
Theoretical properties:
molecular_formula: C19H34
molecular_weight: 262.5 g/mol
exact_mass: 262.266051085 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Fichtelite is a rare white mineral found in fossilized wood from Bavaria. It crystallizes in the monoclinic crystal system. It is a cyclic hydrocarbon: (dimethyl)(isopropyl)perhydrophenanthrene, C19H34. It is very soft with a Mohs hardness of 1, the same as talc. Its specific gravity is very low at 1.032, just slightly denser than water.
It was first described in 1841 and named for the location, Fichtelgebirge, Bavaria, Germany. It has been reported from fossilized pine wood from a peat bog and in organic-rich modern marine sediments.
Compound: Farinomalein
SMILES: O=C1N(C(=O)C=C1C(C)C)CCC(=O)O
InChIKey: UWAZSQUZHSRNTR-UHFFFAOYSA-N
Synonyms: Farinomalein, 1175521-35-3, X32ZX6P3ZV, 3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid, 2,5-dihydro-3-(1-methylethyl)-2,5-dioxo-1H-pyrrole-1-propanoic acid, RefChem:908814, Farinomalein A, UNII-X32ZX6P3ZV, 1H-Pyrrole-1-propanoic acid, 2,5-dihydro-3-(1-methylethyl)-2,5-dioxo-, orb2695110, CHEMBL1082049, DTXSID50658055, CHEBI:199231, 3-[2,5-Dioxo-3-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid, Q5435335
Theoretical properties:
molecular_formula: C10H13NO4
molecular_weight: 211.21 g/mol
exact_mass: 211.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 74.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Farinomalein is a member of maleimides.
chembl: FARINOMALEIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Farinomalein is a natural maleimide with formula C10H13NO4 - was first isolated from the entomopathogenic fungus Isaria farinosa (Paecilomyces farinosus) - source H599 (Japan).
Farinomalein has shown potent and selective inhibition (0.15-5 μg/disk) against eight isolates of plant pathogenic Phytophthora sojae. These results suggest that farinomalein might be useful as a candidate pesticide for the treatment of Phytophthora stem rot in soybean.
SMILES: O(c1cc2nc3c(cccc3)nc2cc1)CC[C@H](CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)C
InChIKey: VRHMBACMYZITGD-ZXGAWIPVSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 134959-64-1
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3)C[C@@H]5N(CCCC5)C
InChIKey: URKVBEKZCMUTQC-HXUWFJFHSA-N
Synonyms: 134959-64-1, (R)-(1-((1-Methylpiperidin-2-yl)methyl)-1H-indol-3-yl)(naphthalen-1-yl)methanone, AM-1220, UNII-44NQ9RBE1B, 44NQ9RBE1B, [1-[[(2R)-1-methylpiperidin-2-yl]methyl]indol-3-yl]-naphthalen-1-ylmethanone, AM 1220, AM-1220, (R)-, DTXSID40159162, AM1220 NCE 20, AKOS040750374, NS00067956, (1-{[(2R)-1-Methylpiperidin-2-yl]methyl}-1H-indol-3-yl)(naphthalen-1-yl)methanone
Theoretical properties:
molecular_formula: C26H26N2O
molecular_weight: 382.5 g/mol
exact_mass: 382.204513457 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 25.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: AM-1220 is a drug that acts as a potent and moderately selective agonist for the cannabinoid receptor CB1, with around 19 times selectivity for CB1 over the related CB2 receptor. It was originally invented in the early 1990s by a team led by Thomas D'Ambra at Sterling Winthrop, but has subsequently been researched by many others, most notably the team led by Alexandros Makriyannis at the University of Connecticut. The (piperidin-2-yl)methyl side chain of AM-1220 contains a stereocenter, so there are two enantiomers with quite different potency, the (R)-enantiomer having a Ki of 0.27 nM at CB1 while the (S)-enantiomer has a much weaker Ki of 217 nM.
SMILES: O=c1oc(cc(c1)O)/C=C/c2cc(O)c(O)cc2
InChIKey: SGJNQVTUYXCBKH-HNQUOIGGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: Fungal metabolite first found in basidiomycete <em>Inonotus hispidus</em> (formerly <em>Polyporus hispidus</em>).
Compound: 5-Hydroxymaltol
SMILES: O=c1c(O)c(occ1O)C
InChIKey: SSSNQLHKSUJJTE-UHFFFAOYSA-N
Synonyms: 5-Hydroxymaltol, 3,5-Dihydroxy-2-methyl-4H-pyran-4-one, 4H-Pyran-4-one, 3,5-dihydroxy-2-methyl-, 3,5-dihydroxy-2-methylpyran-4-one, DBQ2Q3Z4FR, PYRONE 1, UNII-DBQ2Q3Z4FR, Pentamethyl-Cyclopentaphosphane, DTXSID50148002, 3,5-Dihydroxy-2-methyl-4H-pyran-4-one (hydroxymaltol), RefChem:102896, DTXCID0070493, 823-955-2, SSSNQLHKSUJJTE-UHFFFAOYSA-N, 1073-96-7, hydroxymaltol, 3,5-Dihydroxy-2-methyl-4-pyrone, 4H-Pyran-4-one,3,5-dihydroxy-2-methyl-, 2-Methyl-3,5-dihydroxy-4H-pyran-4-one, 3,5-Dihydroxy-6-methyl-4-pyrone, SCHEMBL3130251, CHEBI:179105, AKOS006326268, EN300-1601086, Q4639613
Theoretical properties:
molecular_formula: C6H6O4
molecular_weight: 142.11 g/mol
exact_mass: 142.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 184 - 184.5 °C
Descriptions:
pubchem: 5-Hydroxymaltol is a pyranone.
wikipedia: 5-Hydroxymaltol, a derivative of maltol, is a substance that can be found in Penicillium echinulatum. It is also found in toasted oak and also in honeys from blue gum (Eucalyptus leucoxylon) and yellow box (Eucalyptus melliodora).
Compound: 1H-indole-5,6-dione
SMILES: O=C1C(=O)C=c2cc[nH]c2=C1
InChIKey: IGGVVGHJSQSLFO-UHFFFAOYSA-N
Synonyms: 1H-indole-5,6-dione, Indole-5,6-quinone, Indole-5,6-dione, indolequinone, SE4DX7HKA2, indole-5,6 quinone, 5,6-dihydro-1H-indole-5,6-dione, CHEBI:27406, DTXSID90331517, RefChem:148201, DTXCID90282611, 582-59-2, 6-Hydroxy-5H-indol-5-one, 59719-88-9, UNII-SE4DX7HKA2, C05579, SCHEMBL675728, IGGVVGHJSQSLFO-UHFFFAOYSA-N, AKOS006381540, PD193155, CS-0530525, Q6025729
Theoretical properties:
molecular_formula: C8H5NO2
molecular_weight: 147.13 g/mol
exact_mass: 147.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Indole-5,6-quinone is an indoledione and a member of orthoquinones. It has a role as a mouse metabolite.
wikipedia: Indole-5,6-quinone is an indolequinone, a chemical compound found in the oxidative browning reaction of fruits like bananas where it is mediated by the tyrosinase type polyphenol oxidase from tyrosine and catecholamines leading to the formation of catechol melanin. Like many quinones it can undergo redox reactions via the corresponding 5,6-dihydroxyindole.
SMILES: O=C/1O[C@H]2[C@@H]3N(CC=C3COC([C@@](C(C\C1=C\C)=C)(O)CO)=O)CC2
InChIKey: SVCNNZDUGWLODJ-RAYFHMIRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16.
Compound: SCHEMBL20545721
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1CCC[C@H]4[C@H](N(CCc6ccccc6)CC5)C3
InChIKey: JZVQXSYNZPVRTQ-FPRSRYDQSA-N
Synonyms: SCHEMBL20545721, SCHEMBL29609960, DTXSID401029746, (1S,5R,13S,17R)-4-(2-Phenylethyl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-ol, 722450-07-9
Theoretical properties:
molecular_formula: C24H27NO2
molecular_weight: 361.5 g/mol
exact_mass: 361.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: N-Methylcarfentanil
SMILES: O=C(OC)C1(N(c2ccccc2)C(=O)CC)CCN(C)CC1
InChIKey: KKEVIELPQLXPRR-UHFFFAOYSA-N
Synonyms: N-Methylcarfentanil, N-Methylnorcarfentanil, 59708-50-8, 85WEL251JZ, R-32395, 4-Piperidinecarboxylic acid, 1-methyl-4-((1-oxopropyl)phenylamino)-, methyl ester, N-methyl Norcarfentanil (hydrochloride), N-METHYLCARFENTANYL, N-methyl Remifentanil, N-methyl Norcarfentanil, N-methyl Norremifentanil, N-METHYLNORCARFENTANYL, UNII-85WEL251JZ, SCHEMBL18623777, DTXSID501029751, NS00097747, R 32395, Q6951377, REMIFENTANIL HYDROCHLORIDE IMPURITY K [EP IMPURITY], METHYL 1-METHYL-4-(PHENYL(PROPANOYL)AMINO)PIPERIDINE-4-CARBOXYLATE
Theoretical properties:
molecular_formula: C17H24N2O3
molecular_weight: 304.4 g/mol
exact_mass: 304.17869263 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 49.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a list of opioids, opioid antagonists and inverse agonists.
Compound: Furafylline
SMILES: O=c1n(c2nc(C)[nH]c2c(n1C)=O)Cc3occc3
InChIKey: KGQZGCIVHYLPBH-UHFFFAOYSA-N
Synonyms: Furafylline, 80288-49-9, Furafilina, Furafyllinum, C2087G0XX3, 3-(2-furfuryl)-1,8-dimethyl-7H-purine-2,6-quinone, 1,8-dimethyl-3-(2'-furfuryl)-1H-purine-2,6-dione, RefChem:607721, Furafylline [INN], 3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H,7H)-dione, 3-Furfuryl-1,8-dimethylxanthine, 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione, 3-(2-Furanylmethyl)-3,7-dihydro-1,8-dimethyl-1H-purine-2,6-dione, DTXSID2045153, 1H-Purine-2,6-dione,3-(2-furanylmethyl)-3,9-dihydro-1,8-dimethyl-, CHEMBL405845, NCGC00015426-04, Furafilina [Spanish], Furafyllinum [Latin], 3-(2-furylmethyl)-1,8-dimethyl-7H-purine-2,6-dione, DTXCID0025153, 3-(furan-2-ylmethyl)-1,8-dimethyl-3,7-dihydro-1H-purine-2,6-dione, CAS-80288-49-9, UNII-C2087G0XX3, KGQZGCIVHYLPBH-UHFFFAOYSA-N, Lopac-F-124, Lopac0_000538, FURAFYLLINE [WHO-DD], SCHEMBL191214, orb1299845, orb3032909, Furafylline, >=98% (HPLC), CHEBI:165840, HMS2089A08, HMS3261L17, FDA28849, Tox21 110143, Tox21_110143, Tox21_500538, BDBM50236897, AKOS027380039, Tox21_110143_1, CCG-204628, LP00538, SDCCGSBI-0050521.P002, NCGC00015426-01, NCGC00015426-02, NCGC00015426-03, NCGC00015426-05, NCGC00015426-06, NCGC00015426-07, NCGC00015426-08, NCGC00015426-09, NCGC00015426-14, NCGC00093927-01, NCGC00093927-02, NCGC00093927-03, NCGC00093927-04, NCGC00261223-01, AC-32562, BS-17557, DA-53438, HY-107204, CS-0027630, EU-0100538, F-124, NS00096958, BIM-0050521.0001, D84145, AB01275435-01, SR-01000076233, Q5509469, SR-01000076233-1, 3-(uran-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione, 3-(furan-2-ylmethyl)-1,8-dimethyl-3,9-dihydro-1H-purine-2,6-dione, 3-[(Furan-2-yl)methyl]-1,8-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Theoretical properties:
molecular_formula: C12H12N4O3
molecular_weight: 260.25 g/mol
exact_mass: 260.09094026 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 82.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Furafylline is an oxopurine.
wikipedia: Furafylline is a methylxanthine derivative that was introduced in hope of being a long-acting replacement for theophylline in the treatment of asthma. It is an inhibitor of CYP1A2.
Compound: Bufuralol
SMILES: o1c2c(cccc2cc1C(O)CNC(C)(C)C)CC
InChIKey: SSEBTPPFLLCUMN-UHFFFAOYSA-N
Synonyms: Bufuralol, 54340-62-4, Bufuralolum, 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol, 891H89GFT4, 1-(7-Ethylbenzofuran-2-yl)-2-tert-butylamino-1-hydroxyethane, 2-(tert-butylamino)-1-(7-ethylbenzofuran-2-yl)ethanol, DTXSID30866414, RefChem:570470, DTXCID10204198, 259-112-5, Ro 3-4787, Bufuralolum [INN-Latin], 1-(7-Ethylbenzofuran-2-yl)-2-(tert-butylamino)ethanol, 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol, 57704-15-1, dl-Bufuralol, Bufuralol [INN:BAN], EINECS 259-112-5, UNII-891H89GFT4, alpha-((tert-Butylamino)methyl)-7-ethyl-2-benzofuranmethanol, BUFURALOL [INN], BUFURALOL [MI], (RS)-alpha-(tert-Butylamino)methyl)-7-ethyl-12-benzofuranmethanol, BUFURALOL [WHO-DD], SCHEMBL78552, CHEMBL296035, GTPL9834, orb1698014, BDBM21362, CHEBI:34593, Ro-34787, AKOS040750931, DB06726, NCGC00165965-01, DA-05040, MS-23682, HY-105124, CS-0025063, NS00057527, Q4986049, 2-(tert-butylamino)-1-(7-ethylbenzofuran-2-yl)ethan-1-ol
Theoretical properties:
molecular_formula: C16H23NO2
molecular_weight: 261.36 g/mol
exact_mass: 261.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 45.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bufuralol is a member of benzofurans.
wikipedia: Bufuralol is a potent beta-adrenoceptor antagonist with partial agonist activity. It is metabolized by CYP2D6.
Most beta blockers are aryloxypropanolamine-based. In this rare exception, the benzofuran oxygen is part of a ring rather than derived from the epichlorohydrin precursor.
Compound: 4-Methoxymethylfentanyl
SMILES: O=C(N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)COC)CC
InChIKey: GARXJOUQUSNOGK-UHFFFAOYSA-N
Synonyms: 4-Methoxymethylfentanyl, R-30490, 60618-49-7, n-[4-(methoxymethyl)-1-(2-phenylethyl)piperidin-4-yl]-n-phenylpropanamide, 03DNV05OD4, N-(4-(Methoxymethyl)-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide, DTXSID30209423, Propanamide, N-(4-(methoxymethyl)-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-, N-[4-(methoxymethyl)-1-(2-phenylethyl)-4-piperidinyl]-N-phenylpropanamide, N-(4-(methoxymethyl)-1-(2-phenylethyl)piperidin-4-yl)-N-phenylpropanamide, RefChem:99656, DTXCID50131914, R30490, R 30490, BRN 0497979, UNII-03DNV05OD4, 5-22-11-00375 (Beilstein Handbook Reference), CHEMBL609147, SCHEMBL11565181, GARXJOUQUSNOGK-UHFFFAOYSA-N, KCA61849, DB09179, NS00070003, Q7273252
Theoretical properties:
molecular_formula: C24H32N2O2
molecular_weight: 380.5 g/mol
exact_mass: 380.246378268 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 28
topological_polar_surface_area: 32.8 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-30490 (also known as 4-methoxymethylfentanyl) is an opioid analgesic related to the highly potent animal tranquilizer carfentanil, and with only slightly lower potency. It was first synthesised by a team of chemists at Janssen Pharmaceutica led by Paul Janssen, who were investigating the structure-activity relationships of the fentanyl family of drugs. R-30490 was found to be the most selective agonist for the μ-opioid receptor out of all the fentanyl analogues tested, but it has never been introduced for medical use in humans, although the closely related drug sufentanil is widely used for analgesia and anesthesia during major surgery.
Side effects of fentanyl analogs are similar to those of fentanyl itself, which include itching, nausea and potentially serious respiratory depression, which can be life-threatening. Fentanyl analogs have killed hundreds of people throughout Europe and the former Soviet republics since the most recent resurgence in use began in Estonia in the early 2000s, and novel derivatives continue to appear.
Compound: JM-1232
SMILES: O=C1N(c2ccccc2)[C@H](CC(=O)N3CCN(C)CC3)c4c1cc5CCCc5c4
InChIKey: MBGOHVUPIPFVMM-JOCHJYFZSA-N
Synonyms: JM-1232, 1013427-48-9, Mr-04a3, Jm-1232(-), MR 04A3, MD92F5Z441, (-)-Jm 1232, JM-1232, (R)-, JM-1232, (-)-, (3R)-3-(2-(4-Methylpiperazin-1-yl)-2-oxo-ethyl)-2-phenyl-3,5,6,7-tetrahydrocyclopenta(f)isoindol-1-one, Cyclopent(f)isoindol-1(2H)-one, 3,5,6,7-tetrahydro-3-(2-(4-methyl-1-piperazinyl)-2-oxoethyl)-2-phenyl-, (3R)-, RefChem:150505, JM1232, JM 1232, UNII-MD92F5Z441, (3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one, orb1703332, SCHEMBL29538871, DTXSID201029752, AKOS040745893, (R)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1(2H)-one, HY-108035, (-)-JM-1232, Q6108484, (3R)-3-[2-(4-Methyl-1-piperazinyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1(2H)-one, 3-(2-(4-methyl-1-piperazinyl)-2-oxoethyl)-2-phenyl-3,5,6,7-tetrahydrocyclopenta(f)isoindol-1(2h)-one
Theoretical properties:
molecular_formula: C24H27N3O2
molecular_weight: 389.5 g/mol
exact_mass: 389.21032711 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 43.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JM-1232 is a sedative and hypnotic drug being researched as a potential anesthetic. It has similar effects to sedative-hypnotic benzodiazepine drugs, but is structurally distinct and so is classed as a nonbenzodiazepine hypnotic. It was developed by a team at Maruishi Pharmaceutica.
A human study explored the sedation caused by infusions at a range of doses, finding a fair hemodynamic safety profile.