JAZL/ChemGist-CHON huggingface dataset:
Compound: DTXSID401045758
SMILES: n1c(nc2ccccc2c1NC(c3ccccc3)c4ccccc4)-c5ccccc5
InChIKey: LJIQXEUCYVPWRY-UHFFFAOYSA-N
Synonyms: DTXSID401045758, 4-((diphenylmethyl)amino)-2-phenylquinazoline, RefChem:96885, SoRI9804, DTXCID901527688, Benzhydryl-(2-phenyl-quinazolin-4-yl)-amine, SoRI-9804, CHEMBL305876, SCHEMBL18388787, GLXC-03457, BDBM50116317, N-benzhydryl-2-phenylquinazolin-4-amine, PD181965, Q15633965, 434326-29-1
Theoretical properties:
molecular_formula: C27H21N3
molecular_weight: 387.5 g/mol
exact_mass: 387.173547683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 37.8 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: SoRI-9804 is a positive allosteric modulator of dopamine transporters. Unlike others in its series & traditional DRI ligands, it inhibits the release of dopamine in addition to inhibiting the reuptake of released dopamine back into the transporter.
SMILES: O=C(/C=C/c1ccc(O)cc1)/C=C/C=C/c2ccc(O)cc2
InChIKey: PALMCMYYFAHUGA-BPTNNVFMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A  diarylheptanoid that is 1,4,6-heptatrien-3-one substituted by 4-hydroxypheny group at positions 1 and 7 respectively. It has been isolated from the rhizomes of <em>Curcuma domestica</em> and <em>Etlingera elatior</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Prorenone
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@]5(OC(=O)CC5)CC4)(C)CC3)[C@H]6[C@@H]2C6)(C)CC1
InChIKey: RRHHMFQGHCFGMH-LAPLKBAYSA-N
Synonyms: Prorenone, 49848-04-6, Y7BZ8ZY6TJ, SC-24441, 3'H-Cyclopropa(6,7)pregna-4,6-diene-21-carboxylic acid, 6,7-dihydro-17-hydroxy-3-oxo-, gamma-lactone, (6beta,7beta,17alpha)-, 3'H-Cyclopropa[6,7]pregna-4,6-diene-21-carboxylic acid, 6,7-dihydro-17-hydroxy-3-oxo-, gamma-lactone, (6beta,7beta,17alpha)-, RefChem:176572, SC-23133, UNII-Y7BZ8ZY6TJ, SCHEMBL29886655, DTXSID50964446, RRHHMFQGHCFGMH-LAPLKBAYSA-N, (1'R,2'S,4'S,5R,10'R,11'S,14'S,18'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione, 3-(17beta-Hydroxy-6beta,7beta-methylene-3-oxo-4-androsten-17alpha-yl)propionic acid gamma-lactone, Q15708274, (1aS,2'R,5aR,5bS,7aS,10aS,10bR,10cS)-5a,7a-Dimethyl-1,1a,4,5,5a,5b,6,7,7a,9,10,10a,10b,10c-tetradecahydro-3H-spiro[cyclopenta[a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'-dione, 5a,7a-Dimethyl-1,1a,4,5,5a,5b,6,7,7a,9,10,10a,10b,10c-tetradecahydro-3H-spiro[cyclopenta[a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'-dione, 6beta,7beta-Dihydro-17-hydroxy-3-oxo-3'H-cyclopropa[6,7]-17alpha-pregna-4,6-diene-21-carboxylic acid gamma-lactone
Theoretical properties:
molecular_formula: C23H30O3
molecular_weight: 354.5 g/mol
exact_mass: 354.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 26
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Prorenone (developmental code name SC-23133) is a steroidal antimineralocorticoid of the spirolactone group related to spironolactone that was never marketed. It is the lactonic form of prorenoic acid (prorenoate), and prorenoate potassium (SC-23992), the potassium salt of prorenoic acid, also exists. Prorenoate potassium is about 8 times more potent than spironolactone as an antimineralocorticoid in animals, and it may act as a prodrug to prorenone. In addition to the mineralocorticoid receptor, prorenone also binds to the glucocorticoid, androgen, and progesterone receptors. The antiandrogenic potency of prorenone in vivo in animals is close to that of spironolactone. Similarly to spironolactone, prorenone is also a potent inhibitor of aldosterone biosynthesis.
Compound: Mexrenone
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@]5(OC(=O)CC5)CC4)(C)CC3)[C@@H](C2)C(=O)OC)(C)CC1
InChIKey: ADZYJDJNIBFOQE-RGKMBJPFSA-N
Synonyms: Mexrenone, 41020-65-9, SC-25152, 16FTD41OAV, AC1MIZ0H, 17-Hydroxy-3-oxo-17 alpha-pregn-4-ene-7 alpha,21-dicarboxylic acid 7-methylester gamma-lactone, DTXSID101045761, ZK-32055, RefChem:158439, DTXCID601527691, PREGN-4-ENE-7,21-DICARBOXYLIC ACID, 17-HYDROXY-3-OXO-, GAMMA-LACTONE, 7-METHYL ESTER, (7ALPHA,17ALPHA)-, Eplerenone EP Impurity G, UNII-16FTD41OAV, SC 25152, ZK 32055, 17-Hydroxy-3-oxo-17alpha-pregn-4-ene-7alpha,21-dicarboxylic acid 7-methylester gamma-lactone, methyl (7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-carboxylate, methyl (7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate, Pregn-4-ene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone, methyl ester, (7alpha,17alpha)-, SCHEMBL20553, CHEMBL3546308, 7.ALPHA.-(METHOXYCARBONYL)CANRENONE, EPLERENONE IMPURITY G [EP IMPURITY], 7.ALPHA.-(METHOXYCARBONYL)-3-OXO-17.ALPHA.-PREGN-4-ENE-21,17-CARBOLACTONE, 17-HYDROXY-7.ALPHA.-(METHOXYCARBONYL)-3-OXO-17.ALPHA.-PREGN-4-ENE-21-CARBOXYLIC ACID LACTONE, PREGN-4-ENE-7,21-DICARBOXYLIC ACID, 17-HYDROXY-3-OXO-, .GAMMA.-LACTONE, 7-METHYL ESTER, (7.ALPHA.,17.ALPHA.)-
Theoretical properties:
molecular_formula: C24H32O5
molecular_weight: 400.5 g/mol
exact_mass: 400.22497412 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 29
topological_polar_surface_area: 69.7 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: Mexrenone (code names ZK-32055, SC-25152) is a steroidal antimineralocorticoid of the spirolactone group related to spironolactone that was never marketed. It is the lactonic form of mexrenoic acid (mexrenoate), and mexrenoate potassium (SC-26714), the potassium salt of mexrenoic acid, also exists. In addition to the mineralocorticoid receptor, mexrenone also binds to the glucocorticoid, androgen, and progesterone receptors. Relative to spironolactone, it has markedly reduced antiandrogen activity (approximately one-tenth of the antimineralocorticoid dosage equivalent antiandrogen activity of spironolactone). Eplerenone is the 9-11α-epoxy analogue of mexrenone.
Compound: ACIFRAN
SMILES: O=C1C=C(C(=O)O)OC1(c2ccccc2)C
InChIKey: DFDGRKNOFOJBAJ-UHFFFAOYSA-N
Synonyms: ACIFRAN, 72420-38-3, Reductol, Acifranum, AY-25712, AY-25,712, 5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid, 2-Furancarboxylic acid, 4,5-dihydro-5-methyl-4-oxo-5-phenyl-, B1X701S0MV, DTXSID9045685, DTXCID7025685, 2-methyl-2-phenyl-3(2H)furanone-5-carboxylic acid, RefChem:915041, 4,5-dihydro-5-methy1-4-oxo-5-pheny1-2-furancarboxylic acid, AY 25712, Acifran, (+)-, Acifran, (-)-, 4,5-Dihydro-5-methyl-4-oxo-5-phenyl-2-furancarboxylic acid, Acifran (+)-form [MI], Acifran (-)-form [MI], 5-methyl-4-oxo-5-phenyl-4,5-dihydrofuran-2-carboxylic acid, FP3LLW01BL, AY 25712; Acifran, CHEMBL278488, 77103-91-4, 61IZ92GN57, 77103-92-5, 2-Furancarboxylic acid, 4,5-dihydro-5-methyl-4-oxo-5-phenyl-, (+)-, 2-Furancarboxylic acid, 4,5-dihydro-5-methyl-4-oxo-5-phenyl-, (-)-, D02753, 5-Methyl-4-oxo-5-phenyl-4,5-dihydro-furan-2-carboxylic acid, Acifran [USAN:INN], Acifranum [INN-Latin], CAS-72420-38-3, UNII-FP3LLW01BL, UNII-B1X701S0MV, 2-Furancarboxylic acid,4,5-dihydro-5-methyl-4-oxo-5-phenyl-, UNII-61IZ92GN57, NCGC00025283-01, Reductol (TN), (+)-acifran, (-)-acifran, Reductol; ACIFRAN;, (+-)-4,5-Dihydro-5-methyl-4-oxo-5-phenyl-2-furoic acid, Acifran (USAN/INN), ACIFRAN [USAN], ACIFRAN [INN], ACIFRAN [MI], (R,S)-4,5-Dihydro-5-methyl-4-oxo-5-phenyl-2-furancarbonsaeure, ACIFRAN [MART.], 5-methyl-4-oxo-5-phenyl-furan-2-carboxylic acid, SCHEMBL188221, GTPL1595, orb1704710, HMS3268E04, HMS3412F16, HMS3676F16, HMS3742C11, Tox21_110958, 4,5-DIHYDRO-5-METHYL-4-OXO-5-PHENYLFURAN-2-CARBOXYLIC ACID, BDBM50208138, MFCD00865746, 2-Furancarboxylic acid, 4,5-dihydro-5-methyl-4-oxo-5-phenyl-, (+-)-, AKOS022652744, Tox21_110958_1, NCGC00025283-02, MS-23202, HY-107579, CS-0028902, NS00120961, G78305, SR-01000597500, SR-01000597500-1, BRD-A29520968-001-02-7, Q15633960, 5-methyl-4-oxo-5-phenyl-4,5-dihydro-2-furancarboxylic acid, (+/-)-4,5-DIHYDRO-5-METHYL-4-OXO-5-PHENYL-2-FUROIC ACID, 2-FURANCARBOXYLIC ACID, 4,5-DIHYDRO-5-METHYL-4-OXO-5-PHENYL-, (+/-)-
Theoretical properties:
molecular_formula: C12H10O4
molecular_weight: 218.20 g/mol
exact_mass: 218.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ACIFRAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Acifran is a niacin receptor agonist.
Compound: Acolbifene
SMILES: O1c2c(C(C)=C([C@@H]1c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5)ccc(c2)O
InChIKey: DUYNJNWVGIWJRI-LJAQVGFWSA-N
Synonyms: Acolbifene, 182167-02-8, EM-652, acolbifeno, SCH-57068, 815LJ9X0D1, SCH57068, DTXSID501318411, SCH 57068, ACOLBIFENUM, RefChem:109291, DTXCID501748222, (2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-2h-1-benzopyran-7-ol, (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol, (S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2H-chromen-7-ol, 2H-1-Benzopyran-7-ol,3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidinyl)ethoxy]phenyl]-,hydrochloride (1:1), (2S)-, Acolbifene [INN:BAN], UNII-815LJ9X0D1, EM-343;(Rac)-EM-652, MFCD09837712, 182167-02-8 (free base), EM 652, ACOLBIFENE [INN], EM-652 (hydrochloride); SCH 57068 (hydrochloride), CHEMBL68055, SCHEMBL406183, orb1310023, SCHEMBL29351361, GLXC-03103, BDBM50471255, HY-16023A, AKOS040732377, DA-70555, MS-28355, CS-0007143, G13588, T10239, Q15633957, (+)-(2S)-3-(4-Hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2H-1-benzopyran-7-ol, (2S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-[2-(1-PIPERIDYL)ETHOXY]PHENYL]-2H-CHROMEN-7-OL, (2S)-3-(4-Hydroxyphenyl)-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-1-benzopyran-7-ol, (s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidinyl)ethoxy]-phenyl]-2h-1-benzopyran-7-ol, 2H-1-BENZOPYRAN-7-OL, 3-(4-HYDROXYPHENYL)-4-METHYL-2-(4-(2-(1-PIPERIDINYL)ETHOXY)PHENYL)-, (2S)-, 2H-1-Benzopyran-7-ol, 3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-, (S)-, 2S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-(4-(2-PIPERIDIN-1-YL-ETHOXY)PHENYL)-2H-CHROMEN-7-OL
Theoretical properties:
molecular_formula: C29H31NO4
molecular_weight: 457.6 g/mol
exact_mass: 457.22530847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ACOLBIFENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Acolbifene (INNTooltip International Nonproprietary Name) (developmental code names EM-652, SCH-57068) is a nonsteroidal selective estrogen receptor modulator (SERM) which, as of 2015, is in phase III clinical trials for the treatment of breast cancer.
SMILES: O=C(N/N=C/c1c(OCC(=O)O)cccc1)c2ccncc2
InChIKey: MDFXJBQEWLCGHP-RQZCQDPDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ACONIAZIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Acronine
SMILES: O=c1c2c(n(C)c3c1cccc3)c4c(OC(C)(C)C=C4)cc2OC
InChIKey: SMPZPKRDRQOOHT-UHFFFAOYSA-N
Synonyms: Acronine, ACRONYCINE, 7008-42-6, Compound 42339, Acronina, Acroninum, NSC-403169, NSC403169, COMPOUND-42339, CHEBI:2437, 6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one, QE0G097358, 3,12-Dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano(2,3-c)acridin-7-one, 6-Methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one, DTXSID0020026, 3,12-dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one, 7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6-methoxy-3,3,12-trimethyl-, 7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6-methoxy-3,3,12-trimethyl-, Acronycin, 6-methoxy-3,3,12-trimethylpyrano(2,3-c)acridin-7-one, 6-Methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano(2,3-c)acridin-7-one, RefChem:109424, DTXCID4026, Acromycine, NCI-C01536, NSC 403169, Acronycine (Acronine), MLS003171532, Acronine [USAN:INN], Acroninum [INN-Latin], Acronina [INN-Spanish], CCRIS 6, HSDB 7073, BRN 0312954, Acronycine;, UNII-QE0G097358, ACRONINE [HSDB], ACRONINE [USAN], Acronine (USAN/INN), ACRONINE [INN], 7H-Pyrano[2,3-c]acridin-7-one,3,12-dihydro-6-methoxy-3,3,12-trimethyl-, SCHEMBL11499, 4-27-00-03622 (Beilstein Handbook Reference), CHEMBL285852, orb1989943, SMPZPKRDRQOOHT-UHFFFAOYSA-N, BDBM50480253, 3,12-Dihydro-6-methoxy-6,6,12-trimethyl-7H-pyrano(2,3-c)acridin-7-one, 3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one, AKOS040740281, NCI60_003795, SMR001875415, NS00125353, D02378, AM-331/20711033, 3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one, 3,6,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one, Q15633955, 6-methoxy-3,3,12-trimethyl-pyrano[2,3-c]acridin-7-one, 7H-Pyrano[2, 3,12-dihydro-6-methoxy-3,3,12-trimethyl-, 7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6-methoxy-3,3,12-trimethyl, 3,12-dihydro-6-methoxy-3,3,12-trimethyl-7h -pyrano-[2,3-c]acridine-7-one
Theoretical properties:
molecular_formula: C20H19NO3
molecular_weight: 321.4 g/mol
exact_mass: 321.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow needles from ethanol
color: Yellow needles from ethanol
melting_point: 347 to 349 °F (NTP, 1992)
solubility: less than 1 mg/mL at 64 °F (NTP, 1992)
Descriptions:
pubchem: Acronycine is an alkaloid antineoplastic agent isolated from Acronychia baueri. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid and a member of acridone derivatives.
chebi: An alkaloid antineoplastic agent isolated from <em>Acronychia baueri</em>.
chembl: ACRONINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Acronine is an anti-tumor chemical that has yielded synthetic anti-tumor derivatives.
Compound: ACTISOMIDE
SMILES: O=C1N=C(N2CCCC[C@@H]2[C@]1(c3ccccc3)CCN(C(C)C)C(C)C)C
InChIKey: QAHRRCMLXFLZTF-FYYLOGMGSA-N
Synonyms: ACTISOMIDE, 96914-39-5, Actisomidum, Actisomida, IJQ29N87NR, SC-36602, DTXSID001026019, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-3H-pyrido(1,2-c)pyrimidin-3-one, RefChem:915111, DTXCID201510266, (4R,4aR)-4-[2-[di(propan-2-yl)amino]ethyl]-1-methyl-4-phenyl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-3-one, Actisomide [USAN:INN], Actisomidum [INN-Latin], Actisomida [INN-Spanish], UNII-IJQ29N87NR, ACTISOMIDE [INN], Actisomide (USAN/INN), ACTISOMIDE [USAN], SCHEMBL121854, CHEMBL561826, orb3134790, (+-)-cis-4-(2-(Diisopropylamino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-3H-pyrido(1,2-c)pyrimidin-3-one, (4R)-4-[2-[Di(propan-2-yl)amino]ethyl]-1-methyl-4-phenyl-5,6,7,8-tetrahydro-4ah-pyrido[2,1-f]pyrimidin-3-one, (4R,4aR)-4-(2-(diisopropylamino)ethyl)-1-methyl-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-3-one, HY-121598, D02762, Q15633951, (+/-)-CIS-4-(2-(DIISOPROPYLAMINO)ETHYL)-4,4A,5,6,7,8-HEXAHYDRO-1-METHYL-4-PHENYL-3H-PYRIDO(1,2-C)PYRIMIDIN-3-ONE, 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, cis-(+-)-, 3H-PYRIDO(1,2-C)PYRIMIDIN-3-ONE, 4-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-4,4A,5,6,7,8-HEXAHYDRO-1-METHYL-4-PHENYL-, CIS-(+/-)-, 3H-Pyrido[1,2-c]pyrimidin-3-one, 4-[2-[bis(1-methylethyl)amino]ethyl]-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, (4R,4aR)-rel-
Theoretical properties:
molecular_formula: C23H35N3O
molecular_weight: 369.5 g/mol
exact_mass: 369.278012748 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: 35.9 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: Actisomide is an antiarrhythmic drug that is made from disopyramide.
SMILES: O=C(O)/C=C/c1ccc(-c2cc(c(O)cc2)C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cc1
InChIKey: QAWBIEIZDDIEMW-RXJOCBMKSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Adelmidrol
SMILES: O=C(NCCO)CCCCCCCC(=O)NCCO
InChIKey: PAHZPHDAJQIETD-UHFFFAOYSA-N
Synonyms: Adelmidrol, 1675-66-7, N,N'-bis(2-hydroxyethyl)nonanediamide, NSC-27132, 1BUC3685QU, DTXSID10168302, adelmidrolum, RefChem:109672, DTXCID1090793, AdelMitrol, Adelmidrol [INN], Adelmidrol?, N1,N9-Bis(2-hydroxyethyl)nonanediamide, MFCD00868853, UNII-1BUC3685QU, Nonanediamide, N,N'-bis(2-hydroxyethyl)-, ADELMIDROL [WHO-DD], SCHEMBL636771, orb1303520, CHEMBL2105967, GLXC-10414, EX-A1239, HY-B1026, NSC27132, NSC 27132, s6551, AKOS028111150, CCG-213729, CS-4543, AS-56183, NS00124271, N~1~,N~9~-Bis(2-hydroxyethyl)nonanediamide, C73226, AB01563184_01, SR-01000944279, SR-01000944279-1, BRD-K78097265-001-01-6, Q15633949
Theoretical properties:
molecular_formula: C13H26N2O4
molecular_weight: 274.36 g/mol
exact_mass: 274.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 12
heavy_atom_count: 19
topological_polar_surface_area: 98.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ADELMIDROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Adelmidrol is an anti-inflammatory ethanolamide derivative of azelaic acid.
Compound: Adibendan
SMILES: O=C1Nc2cc3[nH]c(-c4ccncc4)nc3cc2C1(C)C
InChIKey: TVLQBBHUNDMTEC-UHFFFAOYSA-N
Synonyms: Adibendan, 100510-33-6, Adibendanum, E87N3L27KX, BM 14478, BM-14478, DTXSID30143358, Pyrrolo(2,3-f)benzimidazol-6(1H)-one, 5,7-dihydro-7,7-dimethyl-2-(4-pyridinyl)-, 7,7-dimethyl-2-(4-pyridyl)-6,7-dihydro-3H,5H pyrrolo (2,3-f)benz-imidazol-6-one, RefChem:109782, DTXCID1065849, Adibendan [INN], 7,7-dimethyl-2-(pyridin-4-yl)-3H,5H,6H,7H-imidazo[4,5-f]indol-6-one, 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one, 5,7-Dihydro-7,7-dimethyl-2-(4-pyridyl)pyrrolo(2,3-f)benzimidazol-6(3H)-one, UNII-E87N3L27KX, Adibendanum [Latin], ADIBENDAN [MART.], CHEMBL25931, SCHEMBL613156, orb1703822, SCHEMBL9832050, TVLQBBHUNDMTEC-UHFFFAOYSA-N, AEA51033, AKOS040745489, EBC-611373, 5,7-Dihydro-7,7-dimethyl-2-(pyridin-4-yl)pyrrolo[2,3-f]benzimidazol-6(1H)-one, TS-08347, HY-106098, CS-0024848, NS00125516, EN300-18567985, Q15633948, 7,7-Dimethyl-2-(pyridin-4-yl)-5,7-dihydroimidazo[4,5-f]indol-6(1H)-one, 7,7-dimethyl-2-(4-pyridyl)-6,7-dihydro-3H,5H-pyrrolo[2,3-f]benzimidazol-6-one, 7,7-dimethyl-2-(4-pyridyl)-6,7-dihydro-3h,5h-pyrrolo[2,3-f]benzimidazole-6-one, 7,7-dimethyl-6,7-dihydro-2-(pyridin-4-yl)-3H,5H-pyrrolo[2,3-f]benzimidazol-6-one
Theoretical properties:
molecular_formula: C16H14N4O
molecular_weight: 278.31 g/mol
exact_mass: 278.11676108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 70.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ADIBENDAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Adibendan is an inhibitor of phosphodiesterase 3. It has been tested in dogs for its effects on heart output and dilation of blood vessels.
Compound: Aditoprim
SMILES: O(c1c(N(C)C)c(OC)cc(c1)Cc2c(nc(N)nc2)N)C
InChIKey: QBQMXWZTRRWPGK-UHFFFAOYSA-N
Synonyms: Aditoprim, Aditoprime, 56066-63-8, Aditoprima, Aditoprimum, 2,4-Diamino-5-(4-(dimethylamino)-3,5-dimethoxybenzyl)pyrimidine, 2Z81WDX2ZH, DTXSID90204616, RefChem:915177, DTXCID20127107, Aditoprim [INN], 5-(4-(Dimethylamino)-3,5-dimethoxybenzyl)pyrimidine-2,4-diamine, 5-[[4-(dimethylamino)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine, 5-[(4-DIMETHYLAMINO-3,5-DIMETHOXY-PHENYL)METHYL]PYRIMIDINE-2,4-DIAMINE, Aditoprimum [Latin], Aditoprima [Spanish], 5-{[4-(DIMETHYLAMINO)-3,5-DIMETHOXYPHENYL]METHYL}PYRIMIDINE-2,4-DIAMINE, UNII-2Z81WDX2ZH, BRN 0697192, Aditoprime (Standard), 5-((4-(Dimethylamino)-3,5-dimethoxyphenyl)methyl)-2,4-pyrimidinediamine, 5-25-13-00395 (Beilstein Handbook Reference), CHEMBL293299, orb1689328, SCHEMBL2109578, BDBM50405954, 2,4-Pyrimidinediamine, 5-((4-(dimethylamino)-3,5-dimethoxyphenyl)methyl)-, HY-139743R, DB-358732, HY-139743, CS-0255053, NS00124605, H40092, Q15633946
Theoretical properties:
molecular_formula: C15H21N5O2
molecular_weight: 303.36 g/mol
exact_mass: 303.16952493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 99.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ADITOPRIM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Aditoprim is an antibacterial dihydrofolate reductase inhibitor.
Compound: Adolezesin
SMILES: O=C1c2[nH]cc(c2C34C(C3)CN(C4=C1)C(=O)c5[nH]c6ccc(cc6c5)NC(=O)c7oc8ccccc8c7)C
InChIKey: BYRVKDUQDLJUBX-UHFFFAOYSA-N
Synonyms: Adolezesin, N-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide, Adozelesin (USAN/INN), CHEMBL154189, orb1745197, SCHEMBL19493073, NCI60_004977, HY-106120, CS-0024896, D02773, Q15633945, N-[2-[methyl(oxo)[?]carbonyl]-1H-indol-5-yl]benzofuran-2-carboxamide
Theoretical properties:
molecular_formula: C30H22N4O4
molecular_weight: 502.5 g/mol
exact_mass: 502.16410520 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 38
topological_polar_surface_area: 111 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: Adosupine
SMILES: O=c1n(c2c(cccc2)c(c3c1cccc3NC(=O)C)=O)C
InChIKey: KLSKLNWJEDXFSD-UHFFFAOYSA-N
Synonyms: Adosupine, 10-acetamido-5-methyl-5,6-dihydro-11H-dibenzo(b,e)azepin-6,11-dione, RefChem:109819, Adosopine, 88124-26-9, Adosopina, Adosopine [INN], N-(5-Methyl-6,11-dioxo-6,11-dihydro-5H-dibenzo[b,e]azepin-10-yl)acetamide, OKB1O47Q6F, N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide, N-(6,11-Dihydro-5-methyl-6,11-dioxo-5H-dibenz(b,e)azepin-10-yl)acetamide, N-(6,11-dihydro-5-methyl-6,11-dioxo-5H-dibenz[b,e]azepin-10-yl)acetamide, Adosopinum, N-(5,6-Dihydro-5-methyl-6,11-dioxo-10-morphanthridinyl)acetamide, Adosopinum [INN-Latin], Adosopina [INN-Spanish], UNII-OKB1O47Q6F, EINECS 289-385-6, orb1698731, SCHEMBL2109279, CHEMBL2103994, DTXSID50868995, AKOS030565858, NS00066237, Q15633939, 10-acetamido-5-methyl-5,6-dihydro-11H-dibenzo(b,e)azepine-6,11-dione
Theoretical properties:
molecular_formula: C17H14N2O3
molecular_weight: 294.30 g/mol
exact_mass: 294.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ADOSOPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Adosopine is a dibenzoazepine drug that has been studied for the treatment of urinary incontinence.