JAZL/ChemGist-CHON huggingface dataset:
Compound: 5-(2-Aminopropyl)benzofuran
SMILES: o1c2c(cc(CC(N)C)cc2)cc1
InChIKey: VKUMKUZDZWHMQU-UHFFFAOYSA-N
Synonyms: 5-(2-Aminopropyl)benzofuran, 5-APB, 286834-81-9, 1-(Benzofuran-5-yl)propan-2-amine, 5-Benzofuranethanamine, alpha-methyl-, alpha-Methyl-5-benzofuranethanamine, 2M3825704H, DTXSID101010106, RefChem:101585, DTXCID401436525, 6U6P4JU5L2, 1-(1-benzofuran-5-yl)propan-2-amine, UNII-2M3825704H, orb2815527, SCHEMBL5988009, SCHEMBL29528156, CHEBI:190864, 1-(benzofur-5-yl)-2-aminopropane, 1-(1-benzouran-5-yl)propan-2-amine, AKOS006291449, PD048193, DB-132072, .ALPHA.-METHYL-5-BENZOFURANETHANAMINE, NS00017330, 5-BENZOFURANETHANAMINE, .ALPHA.-METHYL-, Q4639569
Theoretical properties:
molecular_formula: C11H13NO
molecular_weight: 175.23 g/mol
exact_mass: 175.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 39.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-APB is a member of benzofurans.
wikipedia: 5-APB, also known as 5-(2-aminopropyl)benzofuran, is an entactogen of the phenethylamine, amphetamine, and benzofuran families. 5-APB and related drugs have sometimes been informally called "Benzofury".
5-APB was first described in the scientific literature in 2000 and emerged as a novel designer drug in 2010.
Compound: Dodecyl N,N-dimethylalaninate
SMILES: O=C(OCCCCCCCCCCCC)C(N(C)C)C
InChIKey: HSMMSDWNEJLVRY-UHFFFAOYSA-N
Synonyms: Dodecyl N,N-dimethylalaninate, DTXSID70933573, RefChem:1083967, DTXCID10202811, dodecyl 2-(dimethylamino)propanoate, 224297-43-2, MFCD19707093, (S)-Dodecyl 2-(dimethylamino)propanoate, Alanine, N,N-dimethyl-, dodecyl ester, Dodecyl 2-(N,N-dimethylamino)-propionate, D5AXH2NYA3, Dodecyl Dimethyl-DL-alaninate, SCHEMBL138880, CHEBI:189333, dodecyl2-(dimethylamino)propanoate, HSMMSDWNEJLVRY-UHFFFAOYSA-N, N,N-Dimethyl-DL-alanine dodecyl ester, SB46693, SY468733, DB-108598, F14039, D,L-ALANINE, N,N-DIMETHYL-, DODECYL ESTER, Dodecyl 2-(N,N-dimethylamino)propionate; Alanine, N,N-dimethyl-, dodecyl ester (9CI, ACI); Dodecyl 2-(N,N-dimethylamino)propionate; N,N-Dimethyl-DL-alanine dodecyl ester; Dodecyl 2-(N,N-dimethylamino)propionate
Theoretical properties:
molecular_formula: C17H35NO2
molecular_weight: 285.5 g/mol
exact_mass: 285.266779359 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 14
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: DDAIP is an alpha-amino acid ester.
Compound: RTI-171
SMILES: o1nc(C)cc1[C@H]2[C@@H](c3ccc(C)cc3)C[C@H]4N([C@@H]2CC4)C
InChIKey: JWOFBAPJYPWTNI-FAJBIJEISA-N
Synonyms: RTI-171, Q8U66P787F, RTI-4229-171, (1R,2S,3S,5S)-8-Methyl-2-(3-methyl-5-isoxazolyl)-3-(4-methylphenyl)-8-azabicyclo(3.2.1)octane, 178929-75-4, 8-Azabicyclo(3.2.1)octane, 8-methyl-2-(3-methyl-5-isoxazolyl)-3-(4-methylphenyl)-, (1R,2S,3S,5S)-, 8-Azabicyclo(3.2.1)octane, 8-methyl-2-(3-methyl-5-isoxazolyl)-3-(4-methylphenyl)-, (1R-(exo,exo))-, (-)-2beta-(3-Methylisoxazol-5-yl)-3beta-(p-tolyl)tropane, (-)-2.BETA.-(3-METHYLISOXAZOL-5-YL)-3.BETA.-(P-TOLYL)TROPANE, RefChem:180109, UNII-Q8U66P787F, DTXSID701029676, (1R,2S,3S,5S)-8-Methyl-2-(3-methyl-1,2-oxazol-5-yl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane, Q7277830
Theoretical properties:
molecular_formula: C19H24N2O
molecular_weight: 296.4 g/mol
exact_mass: 296.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 29.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: (–)-2β-(3-Methylisoxazol-5-yl)-3β-(p-tolyl)tropane (RTI-4229-171) is a phenyltropane derivative which acts as a selective dopamine reuptake inhibitor, with a relatively slow onset of action and short duration of effects found in animal studies. However, other studies have shown it to have the most pronounced effects in terms of speed of onset and rate of stimulation among many differing phenyltropanes.
Compound: d-Naloxone
SMILES: O=C1[C@H]2Oc3c(O)ccc4c3[C@@]25[C@@](O)([C@@H](N(CC=C)CC5)C4)CC1
InChIKey: UZHSEJADLWPNLE-PIKADFDJSA-N
Synonyms: d-Naloxone, 54MPN7YN98, 65700-73-4, CHEMBL3249799, Naloxone, (+)-, UNII-54MPN7YN98, SCHEMBL12233786, DTXSID401029677, BDBM50497042, PDSP2_001521, Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-(2-propenyl)-, (5beta,9alpha,13alpha,14alpha)-, Q4540629, (1R,5S,13S,17R)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0{1,13}.0{5,17}.0{7,18}]octadeca-7,9,11(18)-trien-14-one, (5beta,9alpha,13alpha,14alpha)-4,5-Epoxy-3,14-dihydroxy-17-(2-propen-1-yl)morphinan-6-one, Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-(2-propen-1-yl)-, (5beta,9alpha,13alpha,14alpha)-
Theoretical properties:
molecular_formula: C19H21NO4
molecular_weight: 327.4 g/mol
exact_mass: 327.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 70 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Naloxone, sold under the brand name Narcan among others, is an opioid antagonist, a medication used to reverse or reduce the effects of opioids. For example, it is used to restore breathing after an opioid overdose. Effects begin within two minutes when given intravenously, five minutes when injected into a muscle, and ten minutes as a nasal spray. Naloxone blocks the effects of opioids for 30 to 90 minutes.
Administration to opioid-dependent individuals may cause symptoms of opioid withdrawal, including restlessness, agitation, nausea, vomiting, a fast heart rate, and sweating. To prevent this, small doses every few minutes can be given until the desired effect is reached. In those with previous heart disease or taking medications that negatively affect the heart, further heart problems have occurred. There is limited data on naloxone's safety during pregnancy. Naloxone is a non-selective and competitive opioid receptor antagonist. It reverses the depression of the central nervous system and respiratory system caused by opioids.
Naloxone was patented in 1961 and approved for opioid overdose in the United States in 1971. It is on the World Health Organization's List of Essential Medicines.
Compound: CHEMBL424777
SMILES: O=C(NC(CC)CC)[C@@H]1C=C2c3c4c([nH]cc4C[C@H]2N(C1)C)ccc3
InChIKey: ZQONRMXCBQXYCK-AUUYWEPGSA-N
Synonyms: CHEMBL424777, Lysergic acid 3-pentyl amide, SCHEMBL20970872, DTXSID001029687, BDBM50033874, Q6710121, (8beta)-6-Methyl-N-(3-pentanyl)-9,10-didehydroergoline-8-carboxamide, (6aR,9R)-7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (1-ethyl-propyl)-amide
Theoretical properties:
molecular_formula: C21H27N3O
molecular_weight: 337.5 g/mol
exact_mass: 337.215412493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 48.1 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: Lysergic acid 3-pentylamide (LSP), also known as N-(3-pentyl)lysergamide, is an analogue of LSD originally researched by David E. Nichols and colleagues at Purdue University. It has similar binding affinity to LSD itself as both a 5-HT1A and 5-HT2A agonist, and produces similar behavioral and physiological responses in animals with only slightly lower potency than LSD. Other isomers of this compound have also been explored, with the 1-pentylamide being around 75% the potency of LSD, while the (R)-2-pentylamide shows similar 5-HT2A binding affinity to LSD in vitro but has only around half the potency of LSD in producing drug-appropriate responding in mice, and the (S)-2-pentylamide is inactive.
Compound: CHEMBL269004
SMILES: Oc1c2c(ccc1)C[C@@H](N(CCC)CCC)CC2
InChIKey: MDBWEQVKJDMEMK-AWEZNQCLSA-N
Synonyms: CHEMBL269004, SCHEMBL5705486, SCHEMBL30201073, DTXSID801336109, 68643-08-3, BDBM50115277, Q4639640, (S)-(-)-5-hydroxy-2-(N,N-di-n-propylamino)tetralin, (2S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol, (S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol, (2R,3R)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol, (2R,3S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol, (2S,3R)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol, (6S)-6-(Dipropylamino)-5,6,7,8-tetrahydro-1-naphthalenol, (S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol.HCl
Theoretical properties:
molecular_formula: C16H25NO
molecular_weight: 247.38 g/mol
exact_mass: 247.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 23.5 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.
Compound: 5-OH-Dpat
SMILES: Oc1c2c(ccc1)CC(N(CCC)CCC)CC2
InChIKey: MDBWEQVKJDMEMK-UHFFFAOYSA-N
Synonyms: 5-OH-Dpat, 6-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol, RefChem:1073194, 68593-96-4, 6-(Dipropylamino)-5,6,7,8-tetrahydro-1-naphthalenol, CHEMBL273273, 6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol, 6-dipropylaminotetralin-1-ol, 5-hydroxy-2-(dipropylamino)tetralin, 5-Hydroxy-2-N,N-dipropylaminotetralin, 5-Hydroxy-2-(di-n-propylamino)tetralin, (-)-5-hydroxy-2-(dipropylamino)tetralin, GTPL128, SCHEMBL279021, orb3027380, SCHEMBL29420186, 2-Dipropylamino-5-hydroxy-1,2,3,4-tetrahydronaphthalene, DTXSID40874863, 68643-08-3, BDBM50020221, 5-hydroxy-N,N-dipropyl-2-aminotetralin, PD051700, L000957, 1-Naphthalenol, 6-(dipropylamino)-5,6,7,8-tetrahydro-, (-)-6-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol, 6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol (DP-5-ADTN)
Theoretical properties:
molecular_formula: C16H25NO
molecular_weight: 247.38 g/mol
exact_mass: 247.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: 5-OH-DPAT is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-OH-DPAT is a synthetic compound that acts as a dopamine receptor agonist with selectivity for the D2 receptor and D3 receptor subtypes. Only the (S)-enantiomer is active as an agonist, with the (R)-enantiomer being a weak antagonist at D2 receptors. Radiolabelled 11C-5-OH-DPAT is used as an agonist radioligand for mapping the distribution and function of D2 and D3 receptors in the brain, and the drug is also being studied in the treatment of Parkinson's disease.
Compound: 2,6-Diaminopurine
SMILES: n1c(nc2nc[nH]c2c1N)N
InChIKey: MSSXOMSJDRHRMC-UHFFFAOYSA-N
Synonyms: 2,6-Diaminopurine, 1904-98-9, 7H-purine-2,6-diamine, 2-Aminoadenine, 9H-Purine-2,6-diamine, 1H-Purine-2,6-diamine, 49P95BAU4Z, NSC-743, NSC743, DTXSID0062052, CHEBI:40235, RefChem:445298, DTXCID6035998, CHEBI:38001, 217-605-2, 26-diaminopurine, 2,6-diamino-9h-purine, Purine, 2,6-diamino-, NSC 743, SQ 21065, X 79, 2,6-Diamino-purin-9-yl, purine-2,6-diamine, MFCD00047146, 2,6-Diaminopurine, 98%, CHEMBL388596, 133762-79-5, 6AP, Purine-2,6-diyldiamine, CCRIS 923, EINECS 217-605-2, UNII-49P95BAU4Z, AI3-25010, CCRIS 3903, Group4_Adenines, 2-6-Diaminopurine, Purine,6-diamino-, MFCD00071537, Clofarabine Impurity 2, Purine, 2, 6-diamino-, Oprea1_670021, SCHEMBL24052, SCHEMBL24053, SCHEMBL95407, 9H-Purine-2,6-diamine #, MLS001066366, SCHEMBL134492, DIAMINOPURINE, 2,6-, SCHEMBL2316818, SCHEMBL2867588, SCHEMBL2953673, SCHEMBL6322394, SCHEMBL8009783, SCHEMBL16513167, SCHEMBL29444619, 2,6-DIAMINOPURINE [MI], (2-amino-7H-purin-6-yl)-amine, HMS2267N10, ALBB-023319, BDBM50208879, BDBM50228488, EBC-06184, EBC-44135, SBB000103, AKOS003368184, AKOS015896933, AKOS028109333, 9H-Purine-2,6-diamine0.5M H2SO4, AC-8693, CS-W014347, FD04050, GS-3048, HY-W013631, BP-13206, SMR000112503, ST012425, SY036886, TS-00060, DB-015922, D1625, NS00026227, C22439, EN300-101012, AC-907/34116038, F037181, Q4596802, Z1255486094
Theoretical properties:
molecular_formula: C5H6N6
molecular_weight: 150.14 g/mol
exact_mass: 150.06539422 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 9H-purine-2,6-diamine is a member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has a role as an antineoplastic agent. It is a member of 2,6-diaminopurines and a primary amino compound. It is functionally related to an adenine.
chebi: A member of the class of 2,6-diaminopurines that is 9<em>H</em>-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups.
chembl: 2,6-DIAMINOPURINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,6-diaminopurine (2,6-DAP, also known as 2-aminoadenine, standard IUPAC symbol n2A) is a compound once used in the treatment of leukemia. It is found instead of adenine (A) in the genetic material of some bacteriophage viruses,
In August 2011, a report, based on NASA studies with meteorites found on Earth, was published suggesting 2,6-diaminopurine and related organic molecules, including the DNA and RNA components adenine and guanine, may have been formed extraterrestrially in outer space.
Compound: Isobornyl cyclohexanol
SMILES: OC1CC(C2C3C(C(C)(C)C(C2)C3)C)CCC1
InChIKey: BWVZAZPLUTUBKD-UHFFFAOYSA-N
Synonyms: Isobornyl cyclohexanol, DTXSID5044817, DTXCID3024817, RefChem:791572, 3407-42-9, Sandenol, 3-(5,5,6-Trimethyl-2-norbornyl)cyclohexanol, SANDELA, Cyclohexanol, 3-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)-, 3-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanol, 3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol, 3-[5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl]cyclohexan-1-ol, 3-(5,5,6-Trimethylbicyclo(2.2.1)hept-2-yl)cyclohexanol, 3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol, 3-(5,5,6-Trimethylbicyclo[2.2.1]heptan-2-yl)cyclohexanol, Cyclohexanol, 3-(5,5,6-trimethylbicyclo(2.2.1)hept-2-yl)-, 3-(5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl)cyclohexan-1-ol, 3-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol, 3-Isocamphylcyclohexanol, trans-, 3-(5,5,6-Trimethylbicyclo(2.2.1)hept-2-yl)cyclohexan-1-ol, 34UP96K73Z, UNII-34UP96K73Z, EINECS 222-294-1, 3-Isocamphylcyclohexanol, EC 222-294-1, Cyclohexanol, (5,5,6-trimethyl-2-norbornyl)-, SCHEMBL891473, CHEMBL3182308, BWVZAZPLUTUBKD-UHFFFAOYSA-N, CHEBI:171884, (1S*,3S*)-(1alpha,2alpha,4alpha,6alpha)-3-(5,5,6-Trimethylbicyclo(2.2.1)hept-2-yl)cyclohexan-1-ol, EINECS 223-879-4, Tox21_301776, NCGC00256284-01, CAS-3407-42-9, (5,5,6-trimethyl-2-norbornyl)-Cyclohexanol, NS00005981, 3-(5,5,6-trimethylnorbornan-2-yl)cyclohexanol, 1-(5,5,6-Trimethyl-2-norbornyl)cyclohexanol, 8CI, Q4407886, 3-(5,5,6-Trimethylbicyclo(2.2.1)hept-2-yl)-Cyclohexanol, 3-[5,5,6-trimethylbicyclo[2.2.1]hept-2-yl ]cyclohexan-1-ol, 4-(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl )cyclohexan-1-ol, Cyclohexanol, 3-(5,5,6-trimethylbicyclo(2.2.1)hept-2-yl)-, (1alpha,2alpha(1S,3S),4alpha,6alpha)-
Theoretical properties:
molecular_formula: C16H28O
molecular_weight: 236.39 g/mol
exact_mass: 236.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol is a monoterpenoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isobornyl cyclohexanol (IBCH, Sandenol) is an organic compound used primarily as a fragrance because of its aroma which is similar to sandalwood oil ("sandalwood, clean, sweet, woody").  Its chemical structure is closely related to that of both α-santalol and β-santalol, which are the primary constituents of sandalwood oil.
Sandalwood trees are endangered due to overharvesting, leading to a high cost for the natural oil.  IBCH is therefore produced as an economical alternative to the natural product.
Compound: Celivarone
SMILES: O=C(OC(C)C)c1cc2c(c(CCCC)oc2cc1)C(=O)c3ccc(CCCN(CCCC)CCCC)cc3
InChIKey: ZCENNVQCOZQSGH-UHFFFAOYSA-N
Synonyms: Celivarone, 401925-43-7, celivarona, K45001587E, DTXSID50960620, propan-2-yl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-1-benzofuran-5-carboxylate, ISOPROPYL 2-BUTYL-3-(4-(3-(DIBUTYLAMINO)PROPYL)BENZOYL)-1-BENZOFURAN-5-CARBOXYLATE, Propan-2-yl 2-butyl-3-{4-[3-(dibutylamino)propyl]benzoyl}-1-benzofuran-5-carboxylate, celivaronum, propan-2-yl 2-butyl-3-(4-(3-(dibutylamino)propyl)benzoyl)-1-benzofuran-5-carboxylate, RefChem:124295, ATI2042, DTXCID501388468, 2-Benzofuranacetic acid, 3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)-, 1-methylpropyl ester, Celivarone [INN], UNII-K45001587E, SSR 149744, 5-Benzofurancarboxylic acid, 2-butyl-3-(4-(3-(dibutylamino)propyl)benzoyl)-, 1-methylethyl ester, 5-Benzofurancarboxylic acid,2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-, 1-methylethyl ester, orb1819188, SCHEMBL3251183, Ssr149744, CHEMBL3707403, SCHEMBL29378821, SB17436, TS-09496, HY-106207, CS-0025256, Q5058118, Isopropyl 2-butyl-3-(4-(3-(dibutylamino)propyl)benzoyl)benzofuran-5-carboxylate
Theoretical properties:
molecular_formula: C34H47NO4
molecular_weight: 533.7 g/mol
exact_mass: 533.35050898 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 18
heavy_atom_count: 39
topological_polar_surface_area: 59.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CELIVARONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Celivarone is an experimental drug being tested for use in pharmacological antiarrhythmic therapy. Cardiac arrhythmia is any abnormality in the electrical activity of the heart. Arrhythmias range from mild to severe, sometimes causing symptoms like palpitations, dizziness, fainting, and even death. They can manifest as slow (bradycardia) or fast (tachycardia) heart rate, and may have a regular or irregular rhythm.
Compound: NS11394
SMILES: OC(c1cc2ncn(c2cc1)-c3cc(-c4c(C#N)cccc4)ccc3)(C)C
InChIKey: HLKYSQGBIIIQJN-UHFFFAOYSA-N
Synonyms: NS11394, 3'-(5-(1-hydroxy-1-methylethyl)benzoimidazol-1-yl)biphenyl-2-carbonitrile, RefChem:910438, 951650-22-9, NS 11394, NS-11394, 2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile, 3'-(5-(2-Hydroxypropan-2-yl)-1H-benzo[d]imidazol-1-yl)-[1,1'-biphenyl]-2-carbonitrile, MFCD14635200, 1PTH9FK74J, CHEMBL4476044, (1,1'-Biphenyl)-2-carbonitrile, 3'-(5-(1-hydroxy-1-methylethyl)-1H-benzimidazol-1-yl)-, 3'-[5-(1-Hydroxy-1-methylethyl)-1H-benzimidazol-1-yl][1,1'-biphenyl]-2-carbonitrile, UNII-1PTH9FK74J, 2-(3-[5-(2-Hydroxypropan-2-yl)benzimidazol-1-yl]phenyl)benzonitrile, orb1306577, SCHEMBL1668456, SCHEMBL29545529, DTXSID60587781, GLXC-06719, EX-A4543, BDBM50526865, s6755, AKOS026750336, CS-3883, 3'-[5-(1-HYDROXY-1-METHYL-ETHYL)-BENZOIMIDAZOL-1-YL]-BIPHENYL-2-CARBONITRILE, NCGC00386556-01, AC-35240, BN170836, DA-56298, HY-11048, MS-25493, NS11394?, Q6955222, 2-[3-[5-(1-hydroxy-1-methyl-ethyl)benzimidazol-1-yl]phenyl]benzonitrile, 2-{3-[5-(2-hydroxypropan-2-yl)-1H-1,3-benzodiazol-1-yl]phenyl}benzonitrile, 3'-[5-(2-Hydroxypropan-2-yl)-1H-benzimidazol-1-yl][1,1'-biphenyl]-2-carbonitrile, 3 inverted exclamation marka-[5-(1-Hydroxy-1-methylethyl)-1H-benzimidazol-1-yl][1,1 inverted exclamation marka-biphenyl]-2-carbonitrile
Theoretical properties:
molecular_formula: C23H19N3O
molecular_weight: 353.4 g/mol
exact_mass: 353.152812238 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: 61.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: NS-11394 is a drug which acts as a subtype-selective positive allosteric modulator at GABAA receptors, with selectivity for the α3 and α5 subtypes. It has been researched as an analgesic for use in chronic or neuropathic pain.
Compound: Diphenylcyclopropenone
SMILES: O=c1c(-c2ccccc2)c1-c3ccccc3
InChIKey: HCIBTBXNLVOFER-UHFFFAOYSA-N
Synonyms: Diphenylcyclopropenone, 886-38-4, Diphencyprone, 2,3-Diphenylcycloprop-2-en-1-one, 2,3-Diphenylcyclopropenone, 2-Cyclopropen-1-one, 2,3-diphenyl-, DPCP, I7G14NW5EC, NSC-57541, DTXSID2046545, CHEBI:53074, DTXCID0026545, NSC57541, RefChem:134675, 212-948-4, 2,3-Diphenylcycloprop-2-enone, 1,2-Diphenylcyclopropen-3-one, Cyclopropenone, diphenyl-, 2,3-Diphenyl-2-cyclopropen-1-one, MFCD00001311, Cyclopropenone, 2,3-diphenyl-, DIPHENYLCYCLOPENONE, NCGC00166113-01, CAS-886-38-4, SMR000449319, diphenylcycloprop-2-en-1-one, EINECS 212-948-4, NSC 57541, UNII-I7G14NW5EC, 2,3-Bis[(~2~H_5_)phenyl]cycloprop-2-en-1-one, 40736-43-4, CPD000449319, Maybridge1_002005, DIPHENCYPRONE [MI], Cyclopropenone,3-diphenyl-, Epitope ID:113236, 2,3-diphenyl cyclopropenone, Diphenylcyclopropenone, 98%, MLS000758252, MLS001424007, DIPHENCYPRONE [MART.], SCHEMBL105663, DIPHENCYPRONE [WHO-DD], orb1306359, CHEMBL1373467, HMS547D03, 2-Cyclopropen-1-one,3-diphenyl-, HMS2051I09, HMS2231A10, HMS3393I09, Tox21_112322, 2,3-Diphenyl-2-cyclopropene-1-one, 2,3-diphenyl-cycloprop-2-en-1-one, CCG-55613, GEO-01240, SBB059194, STK289679, AKOS005257686, Tox21_112322_1, CS-W015321, DB12173, FD06273, HY-W014605, NC00029, PS-4199, SB17263, NCGC00166113-02, NCGC00166113-04, SY061804, DB-364349, NS00039282, ST50319444, F17153, AD-310/30361065, Diphenylcyclopropenone, purum, >=98.0% (HPLC), F050911, Q5279743, SR-01000644630-1, BRD-K51730347-001-05-6, BRD-K51730347-001-06-4, InChI=1/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10
Theoretical properties:
molecular_formula: C15H10O
molecular_weight: 206.24 g/mol
exact_mass: 206.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Diphenylcyclopropenone is a cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has a role as a photosensitizing agent, a hapten and a drug allergen.
chebi: A cyclopropenone compound having phenyl substituents at the 2- and 3-positions.
chembl: DIPHENCYPRONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Diphenylcyclopropenone (diphencyprone) is a topically administered experimental drug intended for treating alopecia areata and alopecia totalis. Topical immunotherapy using diphenylcyclopropenone may also be an effective treatment option for recalcitrant warts.  It is not approved by either the Food and Drug Administration or the European Medicines Agency.