JAZL/ChemGist-CHON huggingface dataset:
Compound: 335160-66-2
SMILES: O=C(c1c2c(cccc2)n(c1)CC3N(CCCC3)C)C45CC6CC(C4)CC(C5)C6
InChIKey: JRECAXBHMULNJQ-UHFFFAOYSA-N
Synonyms: 335160-66-2, AM-1248, AM 1248, AM1248, UNII-5EX9HEF4HK, 5EX9HEF4HK, 1-((N-Methylpiperidin-2-yl)methyl)-3-(adamant-1-oyl)indole, (1-((1-METHYLPIPERIDIN-2-YL)METHYL)-1H-INDOL-3-YL)(ADAMANTAN-1-YL)METHANONE, 1-((N-METHYL-2-PIPERIDINYL)METHYL)-3-(1-ADAMANTANECARBONYL)-1H-INDOLE, (1-((1-METHYL-2-PIPERIDINYL)METHYL)-1H-INDOL-3-YL)TRICYCLO(3.3.1.13,7)DEC-1-YLMETHANONE, METHANONE, (1-((1-METHYL-2-PIPERIDINYL)METHYL)-1H-INDOL-3-YL)TRICYCLO(3.3.1.13,7)DEC-1-YL-, 1-[(N-Methylpiperidin-2-yl)Methyl]-3-(adaMant-1-oyl)indole, 1-[(N-Methyl-2-piperidinyl)methyl]-3-(1-adamantanecarbonyl)-1H-indole, RefChem:111786, Adamantan-1-yl(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone, CHEMBL4467282, MFCD20921981, 1-adamantyl-[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]methanone, SCHEMBL2914461, SCHEMBL29387837, DTXSID101017326, BDBM50518025, AKOS015999098, FA155609, NS00017675, Q4652485, 1-(N-Methyl-2-piperidinyl)methyl-3-(1-adamantanecarbonyl)-1H-indole, AM -1248, 1-[(N-Methylpiperidin-2-yl)Methyl]-3-(adaMant-1-oyl)indole, (Adamantan-1-yl){1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}methanone
Theoretical properties:
molecular_formula: C26H34N2O
molecular_weight: 390.6 g/mol
exact_mass: 390.267113712 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:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: AM-1248 is a drug that acts as a moderately potent agonist for both the cannabinoid receptors CB1 and CB2, but with some dispute between sources over its exact potency and selectivity. Replacing the 3-(1-naphthoyl) group found in many indole derived cannabinoid ligands, with an adamantoyl group, generally confers significant CB2 selectivity, but reasonable CB1 affinity and selectivity is retained when an N-methylpiperidin-2-ylmethyl substitution is used at the indole 1-position. The related compound 1-pentyl-3-(1-adamantoyl)indole was identified as having been sold as a cannabinoid designer drug in Hungary in 2011, along with another synthetic cannabinoid AM-679.
Compound: 3,5-Dinitro-o-cresol
SMILES: O=[N+]([O-])c1c(c(O)cc(c1)[N+](=O)[O-])C
InChIKey: KSHJAFFDLKPUMT-UHFFFAOYSA-N
Synonyms: 3,5-Dinitro-o-cresol, 2-Methyl-3,5-dinitrophenol, 497-56-3, o-Cresol, 3,5-dinitro-, Phenol, 2-methyl-3,5-dinitro-, CCRIS 3141, NSC 8734, AI3-00158, DTXSID2075423, RefChem:855226, DTXCID8040721, Phenol, 2-methyl-3,5-dinitro-(9CI), 623-007-6, 3,5-Dinitro-ortho-cresol, 4,6-Dinitro-2-hydroxytoluene, GZL54GG8S5, NSC-8734, Phenol,2-methyl-3,5-dinitro-, NSC8734, o-Cresol,5-dinitro-, UNII-GZL54GG8S5, WLN: WNR CQ B1 ENW, 2-methyl-3,5-dinitro-phenol, SCHEMBL3132904, 2-Methyl-3,5-dinitrophenol #, SCHEMBL29577133, KSHJAFFDLKPUMT-UHFFFAOYSA-N, MFCD00024482, AKOS024333791, MSK176579-100M, BS-28894, NS00015273, EN300-1826349, AE-562/43461422, 3,5-Dinitro-o-cresol Solution in Methanol, 100ug/mL
Theoretical properties:
molecular_formula: C7H6N2O5
molecular_weight: 198.13 g/mol
exact_mass: 198.02767130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dinitro-ortho-cresol (DNOC) is an organic compound with the structural formula CH3C6H2(NO2)2OH.  It is a yellow solid that is only slightly soluble in water. It is extremely toxic to humans and was previously used as a herbicide and insecticide.
SMILES: O1c2c(c(O)cc(c2)C(CCCCCC)(C)C)C=3CN(CC#C)CCC3C1(C)C
InChIKey: OHJTZQQBYDAYHW-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C26H37NO2
molecular_weight: 395.6 g/mol
exact_mass: 395.282429423 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 29
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 335161-19-8
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3)CCCCC#N
InChIKey: VWVAIBKHFCUSMD-UHFFFAOYSA-N
Synonyms: 335161-19-8, AM-2232, AM2232, (1-(4-Cyanobutyl)-3-(naphthalen-1-oyl)indole), 5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentanenitrile, 3-(1-naphthalenylcarbonyl)-1h-indole-1-pentanenitrile, 40KCH8YIKP, AM 2232, 5-(3-(1-naphthoyl)-1H-indol-1-yl)pentanenitrile, UNII-40KCH8YIKP, orb1473060, SCHEMBL16344147, SCHEMBL29387064, DTXSID90187157, CHEBI:186469, VWVAIBKHFCUSMD-UHFFFAOYSA-N, 5-[3-(Naphthalene-1-carbonyl)-1H-indol-1-yl]pentanenitrile, MFCD25973591, AKOS025149520, AM-2232?, CA175164, DB-242165, NS00017600, H54883, Q4652486, 1H-INDOLE-1-PENTANENITRILE, 3-(1-NAPHTHALENYLCARBONYL)-, 1H-Indole-1-pentanenitrile, 3-(1-naphthalenylcarbonyl)-; 3-(1-Naphthalenylcarbonyl)-1H-indole-1-pentanenitrile; AM 2232; AM-2232; 5-[3-(Naphthalin-1-carbonyl)-1H-indol-1-yl]pentanenitril
Theoretical properties:
molecular_formula: C24H20N2O
molecular_weight: 352.4 g/mol
exact_mass: 352.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: AM2232 is an indolecarboxamide.
wikipedia: AM-2232 (1-(4-cyanobutyl)-3-(naphthalen-1-oyl)indole) is a drug that acts as a potent but unselective agonist for the cannabinoid receptors, with a Ki of 0.28 nM at CB1 and 1.48 nM at CB2.
In the United States, all CB1 receptor agonists of the 3-(1-naphthoyl)indole class such as AM-2232 are Schedule I Controlled Substances.
Compound: JWH-198
SMILES: O=C(c1c2c(c(OC)cc1)cccc2)c3c4c(cccc4)n(c3)CCN5CCOCC5
InChIKey: QWHSUXWDDKWTOG-UHFFFAOYSA-N
Synonyms: JWH-198, 166599-76-4, JWH 198, (1-(2-Morpholin-4-ylethyl)indol-3-yl)-4-methoxynaphthalen-1-ylmethanone, UNII-J53IGM38PB, J53IGM38PB, (4-methoxynaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone, CHEMBL81473, METHANONE, (4-METHOXY-1-NAPHTHALENYL)(1-(2-(4-MORPHOLINYL)ETHYL)-1H-INDOL-3-YL)-, Methanone, (4-methoxy-1-naphthalenyl)[1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl]-, SCHEMBL14455693, SCHEMBL29388155, DTXSID40168133, CHEBI:184071, BDBM50032599, (4-methoxynaphthalen-1-yl)(1-(2-morpholinoethyl)-1H-indol-3-yl)methanone, AKOS040745920, CJ175143, DS-017479, NS00017628, Q6109212, (4-methoxy-1-naphthyl)-[1-(2-morpholinoethyl)indol-3-yl]methanone, (4-Methoxy-naphthalen-1-yl)-[1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-methanone, (4-Methoxynaphthalen-1-yl){1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methanone, Methanone,(4-methoxy-1-naphthalenyl)[1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl]-
Theoretical properties:
molecular_formula: C26H26N2O3
molecular_weight: 414.5 g/mol
exact_mass: 414.19434270 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: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methanone, (4-methoxy-1-naphthalenyl)[1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl]- is an indolecarboxamide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JWH-198 is a drug from the aminoalkylindole and naphthoylindole families which acts as a cannabinoid receptor agonist. It was invented by the pharmaceutical company Sanofi-Winthrop in the early 1990s. JWH-198 has a binding affinity at the CB1 receptor of 10 nM, binding around four times more tightly than the parent compound JWH-200, which has no substitution on the naphthoyl ring. It has been used mainly in molecular modelling of the cannabinoid receptors.
In the United States, all CB1 receptor agonists of the 3-(1-naphthoyl)indole class such as JWH-198 are Schedule I Controlled Substances.
Compound: JWH-193
SMILES: O=C(c1c2c(c(C)cc1)cccc2)c3c4c(cccc4)n(c3)CCN5CCOCC5
InChIKey: ICKWPPYMDARCKJ-UHFFFAOYSA-N
Synonyms: JWH-193, 133438-58-1, JWH 193, (1-(2-Morpholin-4-ylethyl)indol-3-yl)-4-methylnaphthalen-1-ylmethanone, (4-methylnaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone, WB1TIJ1IO9, CHEMBL80214, (4-methyl-1-naphthalenyl)[1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]-methanone, UNII-WB1TIJ1IO9, METHANONE, (4-METHYL-1-NAPHTHALENYL)(1-(2-(4-MORPHOLINYL)ETHYL)-1H-INDOL-3-YL)-, Methanone, (4-methyl-1-naphthalenyl)[1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl]-, SCHEMBL16922129, SCHEMBL29388191, DTXSID70158108, CHEBI:184072, BDBM50032565, (4-methylnaphthalen-1-yl)(1-(2-morpholinoethyl)-1H-indol-3-yl)methanone, AKOS040745919, CJ175118, NS00017603, Q6109209, (4-methyl-1-naphthyl)-[1-(2-morpholinoethyl)indol-3-yl]methanone, (4-Methyl-naphthalen-1-yl)-[1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-methanone, (4-Methylnaphthalen-1-yl){1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methanone
Theoretical properties:
molecular_formula: C26H26N2O2
molecular_weight: 398.5 g/mol
exact_mass: 398.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 34.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methanone, (4-methyl-1-naphthalenyl)[1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl]- is an indolecarboxamide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JWH-193 is a drug from the aminoalkylindole and naphthoylindole families which acts as a cannabinoid receptor agonist. It was invented by the pharmaceutical company Sanofi-Winthrop in the early 1990s. JWH-193 has a binding affinity at the CB1 receptor of 6 nM, binding around seven times more tightly than the parent compound JWH-200, though with closer to twice the potency of JWH-200 in activity tests.
In the United States, all CB1 receptor agonists of the 3-(1-naphthoyl)indole class such as JWH-193 are Schedule I Controlled Substances.
Compound: DAZOXIBEN
SMILES: O=C(O)c1ccc(OCCn2cncc2)cc1
InChIKey: XQGZSYKGWHUSDH-UHFFFAOYSA-N
Synonyms: DAZOXIBEN, 78218-09-4, Dazoxibene, Dazoxibenum, 4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid, 4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid, p-(2-Imidazol-1-ylethoxy)benzoic acid, Benzoic acid, 4-(2-(1H-imidazol-1-yl)ethoxy)-, DTXSID9045639, 09ZFC7974Q, DTXCID7025639, UK-37,248, RefChem:585214, UK-37248, 4-(2-imidazol-1-ylethoxy)benzoic acid, Dazoxiben free base, 103735-00-8, 4-(2-(1-Imidazolyl)ethoxy)benzoic acid, CHEMBL267473, Dazoxiben [INN-Spanish], NCGC00018938-03, Dazoxibene [INN-French], Dazoxibenum [INN-Latin], Dazoxiben [INN:BAN], AH-P 719 (9CI), 4-(2-(1-Imidazolyl)ethoxy)benzoesaeure, UK 37248, UNII-09ZFC7974Q, AH-P719, AH-P 719, AH-P-719, 1-[2-(4-carboxyphenoxy)ethyl]imidazole, DAZOXIBEN [INN], Imidazole N-1 deriv. 13, Oprea1_249918, SCHEMBL11554, CBDivE_009681, MLS006010101, BDBM7962, GTPL5175, orb1705042, XQGZSYKGWHUSDH-UHFFFAOYSA-N, Tox21_110859, MFCD00866791, AKOS005872303, DB03052, FD35137, NCGC00018938-01, NCGC00018938-02, NCGC00023830-02, AS-14224, SMR000059716, 4-(2-Imidazol-1-yl-ethoxy)-benzoic acid, 4-[2-(imidazol-1-yl)ethoxy]benzoic acid, CAS-78218-09-4, DB-056294, CS-0024779, NS00073492, Q5243688, BRD-K82767007-001-01-1, 4-(2-Imidazol-1-yl-ethoxy)-benzoic acid; hydrochloride
Theoretical properties:
molecular_formula: C12H12N2O3
molecular_weight: 232.23 g/mol
exact_mass: 232.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 64.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DAZOXIBEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dazoxiben is an orally active thromboxane synthase inhibitor. It has shown a significant clinical improvement in patients with Raynaud's syndrome.
Compound: AMMONIUM OXALATE
SMILES: O=C([O-])C(=O)[O-].[NH4+].[NH4+]
InChIKey: VBIXEXWLHSRNKB-UHFFFAOYSA-N
Synonyms: AMMONIUM OXALATE, 1113-38-8, Diammonium oxalate, Ethanedioic acid diammonium salt, Ethanedioic acid, diammonium salt, Oxalic acid, diammonium salt, 0PB8MO5U0H, Ethanedioic acid, ammonium salt (1:2), CHEBI:91241, DTXSID50889443, UN 2811, UN-2811, RefChem:112189, DTXCID501028696, 214-202-3, diazanium;oxalate, diammonium ethanedioate, MFCD00013308, 14258-49-2, Caswell No. 046A, C2H8N2O4, HSDB 1424, EINECS 214-202-3, UNII-0PB8MO5U0H, AI3-25348, di-ammonium oxalate, Oxalic acid ammonium, bisammonium ethanedioate, Oxalic acid,ammonium salt, AMMONIUM OXALATE [MI], AMMONIUM OXALATE [HSDB], BAA11338, AKOS016009443, SY113114, DB-040964, DB-318618, NS00093544, Q419626, 1113-38-8(hydratedsalt2:1); 5972-73-6(monohydrates, 1113-38-8(hydratedsalt2:1); 5972-73-6(monohydratesalt); 6009-70-7(monohydrate); 14258-49-2(salt2:1)
Theoretical properties:
molecular_formula: C2H8N2O4
molecular_weight: 124.10 g/mol
exact_mass: 124.04840674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 82.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 3
Physical properties:
density: 1.5 at 65.3 °F (USCG, 1999) - Denser than water; will sink
solubility: ORTHORHOMBIC CRYSTALS OR GRANULES; ODORLESS; AQ SOLN IS PRACTICALLY NEUTRAL; PH OF 0.1 MOLAR SOLN: 6.4; 1 G SOL IN 20 ML H2O, 2.6 ML BOILING H2O; SLIGHTLY SOL IN ALCOHOL /MONOHYDRATE/
Descriptions:
pubchem: Ammonium oxalate is an ammonium salt consisting of ammonium and oxalate ions in a 2:1 ratio. It is an ammonium salt and an oxalate salt. It contains an oxalate(2-).
chebi: An ammonium salt consisting of ammonium and oxalate ions in a 2:1 ratio.
wikipedia: Ammonium oxalate is a chemical compound with the chemical formula [NH4]2C2O4. Its formula is often written as (NH4)2C2O4 or (COONH4)2. It is an ammonium salt of oxalic acid. It consists of ammonium cations ([NH4]+) and oxalate anions (C2O2−4). The structure of ammonium oxalate is ([NH4]+)2[C2O4]2−. Ammonium oxalate sometimes comes as a monohydrate ([NH4]2C2O4·H2O). It is a colorless or white salt under standard conditions and is odorless and non-volatile. It occurs in many plants and vegetables.
Compound: 5,5-Dimethyl-2-phenylmorpholine
SMILES: O1C(c2ccccc2)CNC(C1)(C)C
InChIKey: KJUOROGOOZJYAI-UHFFFAOYSA-N
Synonyms: 5,5-Dimethyl-2-phenylmorpholine, 42013-48-9, 2-phenyl-5,5-dimethyltetrahydro-1,4-oxazine, Morpholine, 5,5-dimethyl-2-phenyl-, 785F2C727T, DTXSID401032153, RefChem:478087, DTXCID001391101, 988-531-2, 5,5-DIMETHYL-2-PHENYL-MORPHOLINE, G-130, GP 130, MFCD01713893, 2-phenyl-5,5-dimethylmorpholine, GP130, NSC-30362, G 130, NSC 30362, BRN 0509957, 2-Phenyl-5-dimethyltetrahydro-1,4-oxazine, GP-130, SCHEMBL3361906, UNII-785F2C727T, NSC30362, SBA01348, AKOS008127850, NS-01801, DS-001458, CS-0137694, EN300-66498, F52706, Q5511869, Z405744174
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Phenyl-3,5-dimethylmorpholine is a drug with stimulant and anorectic effects, related to phenmetrazine. Based on what is known from other phenylmorpholines with similar structure, it likely acts as a norepinephrine-dopamine releasing agent and may produce effects similar or slightly different to phenmetrazine.
Compound: 2-Phenyl-3,6-dimethylmorpholine
SMILES: O1C(c2ccccc2)C(NCC1C)C
InChIKey: FZEIVUHEODGHML-UHFFFAOYSA-N
Synonyms: 2-Phenyl-3,6-dimethylmorpholine, 3,6-dimethyl-2-phenylmorpholine, 92903-00-9, 6-Methylphenmetrazine, 6-Mpm, T043FM5H3Q, Morpholine, 3,6-dimethyl-2-phenyl-, UNII-T043FM5H3Q, SCHEMBL29358829, DTXSID20655677, DTXSID601029673, DB-240800, NS00067992, Q4596914
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Phenyl-3,6-dimethylmorpholine is a drug with stimulant and anorectic effects, related to phenmetrazine. Based on what is known from other phenylmorpholines with similar structure, it likely acts as a serotonin reuptake inhibitor and may produce antidepressant-like effects. Anecdotal reports suggest, however, that the compound is inactive aside from anorectic effects.
Compound: 3-(Diphenylmethyl)morpholine
SMILES: O1CC(NCC1)C(c2ccccc2)c3ccccc3
InChIKey: OVLYYUBKZWEOEQ-UHFFFAOYSA-N
Synonyms: 3-(Diphenylmethyl)morpholine, 93406-27-0, 3-Benzhydrylmorpholine, ZMZ9TR3HUR, DTXSID60726714, Morpholine, 3-(diphenylmethyl)-, EN300-1861388
Theoretical properties:
molecular_formula: C17H19NO
molecular_weight: 253.34 g/mol
exact_mass: 253.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Benzhydrylmorpholine is a drug that was developed by American Home Products in the 1950s. It has stimulant and anorectic effects and is related to both pipradrol and phenmetrazine.
Compound: Glyceollin III
SMILES: O1c2c(cc3C[C@H](Oc3c2)C(=C)C)[C@@H]4Oc5c([C@@]4(C1)O)ccc(c5)O
InChIKey: MIYTVBARXCVVHZ-RYGJVYDSSA-N
Synonyms: Glyceollin III, 61080-23-7, 629FG6XLLL, CHEBI:52086, (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol, (2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol, (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo(11.7.0.02,10.04,8.014,19)icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol, (2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-(1)benzofuro(3,2-c)furo(3,2-g)chromene-6a,9(11aH)-diol, RefChem:143769, 6H-Benzofuro(3,2-c)furo(3,2-g)(1)benzopyran-6a,9(11aH)-diol, 1,2-dihydro-2-(1-methylethenyl)-, (2S-(2alpha,6aalpha,11aalpha))-, UNII-629FG6XLLL, 6H-Benzofuro(3,2-c)furo(3,2-g)(1)benzopyran-6a,9(11aH)-diol, 1,2-dihydro-2-(1-methylethenyl)-, (2S-(2alpha,6aalpha,11aalpha))-, SCHEMBL367178, CHEMBL2229450, SCHEMBL29928871, DTXSID20976571, Q5572524, (2S,6aS,11aS)-2-(Prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6a,9(11aH)-diol, (2S,6aS,11aS)-2-Isopropenyl-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol, 6H-BENZOFURO(3,2-C)FURO(3,2-G)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 1,2-DIHYDRO-2-(1-METHYLETHENYL)-, (2S,6AS,11AS)-, 6H-BENZOFURO(3,2-C)FURO(3,2-G)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 1,2-DIHYDRO-2-(1-METHYLETHENYL)-, (2S-(2.ALPHA.,6A.BETA.,11A.BETA.))-
Theoretical properties:
molecular_formula: C20H18O5
molecular_weight: 338.4 g/mol
exact_mass: 338.11542367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Glyceollin III is a benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group. It has a role as a phytoalexin, an antifungal agent and an anti-estrogen.
chebi: A benzofuropyranochromene that is 1,2-dihydro-6<em>H</em>-[1]benzofuro[3,2-<em>c</em>]furo[3,2-<em>g</em>]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group.
chembl: GLYCEOLLIN III is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glyceollin III is a glyceollin, a type of pterocarpan, found in the soybean (Glycine max). It has an antiestrogenic effect in vivo. In soil, it has an antifungal activity against Aspergillus sojae.
Compound: RTI-120
SMILES: O=C(Oc1ccccc1)[C@H]2[C@@H](c3ccc(C)cc3)C[C@H]4N([C@@H]2CC4)C
InChIKey: HIQHQNWJRSNELD-KCLUMXDGSA-N
Synonyms: RTI-120, 146145-20-2, Phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo(3.2.1)octane-2-carboxylate, Phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate, 532Y5K4NMA, BDBM85417, DTXSID80569584, 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-methyl-3-(4-methylphenyl)-, phenyl ester, (1R,2S,3S,5S)-, 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-methyl-3-(4-methylphenyl)-, phenyl ester, (1R-(exo,exo))-
Theoretical properties:
molecular_formula: C22H25NO2
molecular_weight: 335.4 g/mol
exact_mass: 335.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: RTI-120 ((–)-2β-carbophenoxy-3β-(p-tolyl)tropane or RTI-4229-120) is a phenyltropane derivative which acts as a reasonably selective dopamine reuptake inhibitor, along with weaker inhibition of noradrenaline and serotonin reuptake. It has a reasonably fast rate of occupancy of dopamine transporters in the brain, though slower than that of cocaine itself. RTI-120 has a short duration of action, along with other p-methyl substituted phenyltropanes such as RTI-150, RTI-171 and RTI-199, giving it a more similar pharmacological profile to cocaine compared to longer acting analogues like RTI-121 and RTI-177.
SMILES: O=C(OC(C(=O)O)C(O)C(=O)O)/C=C/c1cc(OC)c(O)cc1
InChIKey: XIWXUSFCUBAMFH-HWKANZROSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cinnamate ester obtained by formal condensation of the carboxy group of <i>cis</i>-ferulic acid with one of the hydroxy groups of <small>L</small>-tartaric acid.
SMILES: O=C(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)/C=C/c1ccc(O)cc1
InChIKey: INYJZRKTYXTZHP-NNPIPJJVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cinnamate ester obtained by formal condensation of the carboxy group of <i>trans</i>-coumaric acid with one of the hydroxy groups of <i>meso</i>-tartaric acid.
Compound: 78998-15-9
SMILES: N12N3N4N5N3N1N5N24
InChIKey: QKLIVIBCUWQEME-UHFFFAOYSA-N
Synonyms: 78998-15-9, Nitrogen, mol. (N8), RefChem:1092466, Octaazacubane, SCHEMBL29740072, DTXSID80726751, Q10892263, Pentacyclo[4.2.0.0~2,5~.0~3,8~.0~4,7~]octaazane
Theoretical properties:
molecular_formula: N8
molecular_weight: 112.05 g/mol
exact_mass: 112.02459203 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 25.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Octaazacubane is a hypothetical explosive allotrope of nitrogen with formula N8, whose molecules have eight atoms arranged into a cube. (By comparison, nitrogen usually occurs as the diatomic molecule N2.) It can be regarded as a cubane-type cluster, where all eight corners are nitrogen atoms bonded along the edges.  It is predicted to be a metastable molecule, in which despite the thermodynamic instability caused by bond strain, and the high energy of the N–N single bonds, the molecule remains kinetically stable for reasons of orbital symmetry.