JAZL/ChemGist-CHON huggingface dataset:
Compound: ANTHRONE
SMILES: O=C1c2c(cccc2)Cc3c1cccc3
InChIKey: RJGDLRCDCYRQOQ-UHFFFAOYSA-N
Synonyms: ANTHRONE, 90-44-8, 9(10H)-Anthracenone, Carbothrone, anthracen-9(10H)-one, Anthranone, 9-Oxoanthracene, 9,10-Dihydro-9-oxoanthracene, Anthracene, 9,10-dihydro-9-oxo-, FP0FJ7K744, DTXSID1049431, CHEBI:33835, NSC-1965, DTXCID0029391, RefChem:113082, 201-994-0, 10H-anthracen-9-one, Az-O, MFCD00001187, 9,10-DIHYDROANTHRACEN-9-ONE, CHEMBL124440, Anthracen-9(10H)-one (Anthrone), Anthrone (~90%), 10-hydroanthracen-9-one, 9-anthrone, CCRIS 3175, HSDB 2158, NSC 1965, EINECS 201-994-0, UNII-FP0FJ7K744, AI3-11256, Anthracen-9(10H)-one; Dithranol Imp. A (EP); Anthrone; Dithranol Impurity A, Anthrone, 96%, Anthrone, ACS grade, ANTHRONE [MI], (10H)-9-Anthracenone, Epitope ID:116188, SCHEMBL18143, Anthrone, analytical standard, SCHEMBL577831, Anthrone, ACS reagent, 97%, Anthracene,10-dihydro-9-oxo-, 9 10-Dihydro-9-Ketoanthracene, SCHEMBL27537566, SCHEMBL28204800, SCHEMBL29357010, SCHEMBL29448801, NSC1965, Dithranol EP Impurity A; Anthrone, STR00681, Tox21_202949, BBL019139, BDBM50060860, EBC-04122, MSK001779, SBB067201, STL199162, AKOS000118893, CS-W010654, HY-W009938, CAS-90-44-8, Anthrone(Discontinued,See C4X-25421), NCGC00260495-01, DA-01280, SY010357, DITHRANOL IMPURITY A [EP IMPURITY], A0509, NS00014375, ST50825369, EN300-19192, H10720, AP-065/41069590, F053522, Q411768, F0001-2207, InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H
Theoretical properties:
molecular_formula: C14H10O
molecular_weight: 194.23 g/mol
exact_mass: 194.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: ORTHORHOMBIC NEEDLES FROM BENZENE AND PETROLEUM ETHER
color: ORTHORHOMBIC NEEDLES FROM BENZENE AND PETROLEUM ETHER
melting_point: 155 °C
solubility: SOL IN MOST ORG SOLVENTS WITHOUT FLUORESCENCE
vapor_pressure: 0.0000183 [mmHg]
Descriptions:
pubchem: Anthrone is a member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9. It has a role as a radical scavenger. It is a tautomer of a 9-anthrol.
chebi: A member of the class of anthracenes that is  9,10-dihydroanthracene carrying an oxo group at C-9.
chembl: ANTHRONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Anthrone is a tricyclic aromatic ketone. It is used for a common cellulose assay and in the colorimetric determination of carbohydrates.
Derivatives of anthrone are used in pharmacy as laxative. They stimulate the motion of the colon and reduce water reabsorption. Some anthrone derivatives can be extracted from a variety of plants, including Rhamnus frangula, Aloe ferox, Rheum officinale, and Cassia senna. Glycosides of anthrone are also found in high amounts in rhubarb leaves, and alongside concentrated amounts of oxalic acid are the reason for the leaves being inedible.
Compound: Emylcamate
SMILES: O=C(OC(CC)(CC)C)N
InChIKey: SLWGJZPKHAXZQL-UHFFFAOYSA-N
Synonyms: Emylcamate, 78-28-4, 3-methylpentan-3-yl carbamate, Emilcamato, KABI-925, 3-Methyl-3-pentanol carbamate, MK-250, Emylcamatum, KABI 925, NSC-169882, KCJ747D3R4, DTXSID40228645, RefChem:136733, DTXCID90151136, N05BC03, 201-101-4, Emylcamat, Nuncital, Striatran, Statran, Psicoplegil, Restetal, Stratran, Striatan, 1-Ethyl-1-methylpropyl carbamate, tert-Hexanol carbamate, Kabi-295, Diethyl methyl carbinol urethan, tert-Hexyl carbamate, Methyl diethyl carbinol urethan, 91 JD, JD-91, 3-Pentanol, 3-methyl-, carbamate, Carbamic acid, tert-hexyl ester, NSC 169882, CARBAMIC ACID, 1-ETHYL-1-METHYLPROPYL ESTER, terc.Hexylester kyseliny karbaminove, Emylcamate (INN), 3-Pentanol, carbamate, EMYLCAMATE [INN], WLN: ZVOX2&2&1, Emylcamate [INN:BAN], KAB 1925, Emylcamatum [INN-Latin], Emilcamato [INN-Spanish], EINECS 201-101-4, BRN 1755436, UNII-KCJ747D3R4, Stratan, terc.Hexylester kyseliny karbaminove [Czech], EMYLCAMATE [MI], EMYLCAMATE [WHO-DD], SCHEMBL387718, orb1697320, SCHEMBL2012116, CHEMBL2104208, SCHEMBL11655382, CHEBI:134769, AAA07828, EBC-48060, NSC169882, NSC169917, (1-ethyl-1-methyl-propyl) carbamate, AKOS006273433, DB13572, NSC-169917, DA-63179, HY-121340, CS-0081492, NS00037982, D07317, EN300-212804, Q378997, Z1198155508
Theoretical properties:
molecular_formula: C7H15NO2
molecular_weight: 145.20 g/mol
exact_mass: 145.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Emylcamate is a carbamate ester.
chembl: EMYLCAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Emylcamate (marketed as Striatran by Merck) is an anxiolytic and muscle relaxant. It was patented in the US in 1961 (US Patent 2,972,564) and advertised for the treatment of anxiety and tension. It was claimed to be superior to meprobamate, which would eventually replace emylcamate.
A study of the drug's effects in mice was done in 1959. It concluded that at 50 mg/kg emylcamate gave a 63% decrease in motor activity compared with meprobamate's 32% decrease, a doubling in effective potency. The therapeutic index in mice was also established:

Emylcamate also has a faster intra-parenteral onset than meprobamate, 3 minutes compared with 35.
The drug has been encountered online as a novel designer drug.
SMILES: OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C
InChIKey: BOTWFXYSPFMFNR-PYDDKJGSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15.
chembl: TRANS-PHYTOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: phenprobamate
SMILES: O=C(OCCCc1ccccc1)N
InChIKey: CAMYKONBWHRPDD-UHFFFAOYSA-N
Synonyms: phenprobamate, 3-Phenylpropyl carbamate, 673-31-4, Spantol, Ansepron, Eirenal, Extacol, Actiphan, Actozine, Fenprobamato, Nelaxan, Palmita, 3-Phenyl-1-propanol carbamate, 1-Carbamoyloxy-3-phenylpropane, Phenprobamatum, HG 532, MH-532, gamma-Phenylpropyl carbamate, UJZ473TPS0, NSC-44682, NSC-50538, NSC-64270, DTXSID2046464, DTXCID0026464, NSC44682, NSC50538, NSC64270, 3-phenylpropylcarbamate, RefChem:861531, M03BA01, 211-606-1, Proformiphen, Qumamquil, Benzenepropanol, carbamate, Gamaquil, Carbamic acid, 3-phenylpropyl ester, MFCD00868163, MH 532, Phenoprobamate, 1-Propanol, 3-phenyl-, carbamate, NSC 44682, NSC 50538, .gamma.-Phenylpropyl carbamate, MLS001075792, 1-Propanol, carbamate, NCGC00164589-01, SMR000466378, WLN: ZVO3R, .gamma.-Phenylpropylcarbamat, MH532, Quamaquil, Benzenepropanol carbamate, Fenprobamato [INN-Spanish], Phenprobamatum [INN-Latin], CAS-673-31-4, carbamic acid 3-phenylpropyl ester, gamma-Phenylpropylcarbamat [German], Phenprobamate [INN:BAN:DCF:JAN], gamma-Phenylpropylcarbamat, EINECS 211-606-1, NSC 64270, UNII-UJZ473TPS0, BRN 1959273, Phenprobamat, Spantol (TN), Phenprobamate (JAN/INN), PHENPROBAMATE [MI], PHENPROBAMATE [INN], PHENPROBAMATE [JAN], cid_4770, NCIOpen2_000174, MLS000759511, MLS001075579, MLS001075598, MLS001424080, PHENPROBAMATE [MART.], SCHEMBL134496, PHENPROBAMATE [WHO-DD], orb1741456, SCHEMBL3743093, SCHEMBL6421172, CHEMBL1079576, BDBM66801, CHEBI:31992, Phenprobamate - Bio-X trade mark, HMS2051J03, HMS2235C09, HMS3369F14, HMS3393J03, HMS3715H22, MSK11054, Tox21_112215, AKOS006273141, Tox21_112215_1, CCG-100915, DB13354, FP35153, KS-5236, NC00165, NCGC00164589-02, AC-32475, BP166013, DA-76811, SY308272, NS00003087, C76122, D01824, Q7181402, BRD-K22009844-001-09-1, BRD-K22009844-001-12-5
Theoretical properties:
molecular_formula: C10H13NO2
molecular_weight: 179.22 g/mol
exact_mass: 179.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 13
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phenprobamate is a member of benzenes.
chembl: PHENPROBAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Phenprobamate (Gamaquil, Isotonil, Actozine) is a centrally acting skeletal muscle relaxant, with additional sedative and anticonvulsant effects. Its mechanism of action is probably similar to meprobamate. Phenprobamate has been used in humans as an anxiolytic, and is still sometimes used in general anesthesia and for treating muscle cramps and spasticity.  Phenprobamate is still used and available OTC in some European countries, but it has generally been replaced by newer drugs. It has been sold labeled as a nootropic. Phenprobamate is metabolized by oxidative degradation of the carbamate group and ortho-hydroxylation of the benzene ring, and is eliminated in urine by the kidneys.
Doses range from 400 to 800 mg, up to 3 times a day.
Compound: metharbital
SMILES: O=C1N(C(=O)C(CC)(CC)C(N1)=O)C
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Synonyms: metharbital, Metharbitone, Gemonil, 50-11-3, Metarbital, Endiemal, 5,5-Diethyl-1-methylbarbituric acid, Metharbitalum, 5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione, Metharbital ciii, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-1-methyl-, NSC-27156, DTXSID6023280, 02OS7K758T, DTXCID103280, 5,5-diethyl-6-hydroxy-3-methyl-2,3,4,5-tetrahydropyrimidine-2,4-dione, methobarbitone, RefChem:57479, N03AA30, 200-011-2, Methylbarbital, Metabarbital, N-Methylbarbital, Endiemalum, Metharbutal, 1-Methylbarbital, Gemonit, Sch 412, AN 23, NSC 27156, Barbituric acid, 5,5-diethyl-1-methyl-, Methabarbital, Methabarbitone, Metarbitale [DCIT], METHARBITAL CIII (200 MG), Metarbital [INN-Spanish], NCGC00181148-01, Metarbitale, Metharbitalum [INN-Latin], Gemonil (TN), Methylbarbital (1.0mg/ml in Acetonitrile), Metharbital (JAN/INN), 5,5-Diethyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione, EINECS 200-011-2, BRN 0184688, UNII-02OS7K758T, 5,5-diethyl-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione, Metharbital [USP:INN:BAN:JAN], METHARBITAL [MI], METHARBITAL [INN], METHARBITAL [JAN], CHEMBL450, METHARBITAL [VANDF], METHARBITAL [MART.], SCHEMBL78867, METHARBITAL [WHO-DD], 5-24-09-00144 (Beilstein Handbook Reference), GTPL7230, SCHEMBL22556220, CHEBI:31827, METHARBITAL [ORANGE BOOK], AAA05011, Metharbital 1.0 mg/ml in Methanol, NSC27156, Tox21_112752, Barbituric acid,5-diethyl-1-methyl-, 1-Methyl-5,5-diethyl barbituric acid, AKOS006239548, WLN: T6VMVNV FHJ D1 F2 F2, DB00463, CAS-50-11-3, NS00016843, D01382, Q1176294, BRD-K88143662-001-01-5, 5,5-Diethyl-1-methyl-2,4,6-trioxo-hexahydropyrimidine, 2,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-1-methyl-, 5,5-Diethyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione #, pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-, VOK
Theoretical properties:
molecular_formula: C9H14N2O3
molecular_weight: 198.22 g/mol
exact_mass: 198.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metharbital is an organic molecular entity.
chembl: METHARBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Metharbital was patented in 1905 by Emil Fischer working for Merck. It was marketed as Gemonil by Abbott Laboratories. It is a barbiturate anticonvulsant, used in the treatment of epilepsy. It has similar properties to phenobarbital.
SMILES: O(c1c(/N=N/c2c(O)ccc3c2cccc3)cccc1)C
InChIKey: ALLOLPOYFRLCCX-VHEBQXMUSA-N
Theoretical properties:
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: 1-(Methylamino)anthraquinone
SMILES: O=C1c2c(NC)cccc2C(=O)c3c1cccc3
InChIKey: SVTDYSXXLJYUTM-UHFFFAOYSA-N
Synonyms: 1-(Methylamino)anthraquinone, 82-38-2, Disperse red 9, Supracet Pink R, Waxoline Red MP, Methane quinone, Celliton Pink R, Macrolex Red G, Kayaset Red G, C.I. Disperse Red 9, Duranol Red GN, Oracet Red G, Celanthrene Red Y, Waxoline Red MAA, Solvent Red 111, Macrolex Red GS, Amaplast Red AAP, Smoke Red M, Serilene Fast Pink BT, N-Methyl-1-anthraquinonylamine, 1-(Methylamino)-9,10-anthraquinone, Anthraquinone, 1-(methylamino)-, Solvaperm Red PFS, C.I. 60505, 9,10-Anthracenedione, 1-(methylamino)-, alpha-Methylaminoanthraquinone, 5O1807MLL1, NSC-3721, DTXSID2052570, RefChem:135111, DTXCID9031143, 201-417-2, 1-(methylamino)anthracene-9,10-dione, 1-(N-Methylamino)anthraquinone, C.I. Solvent Red 111, Diacelliton Fast Pink R, Macro-lex Red G, 1-(N-Methylamino)-9,10-anthraquinone, .alpha.-Methylaminoanthraquinone, 1-(Methylamino)-9,10-anthracenedione, NSC 3721, 1-(methylamino)-9,10-dihydroanthracene-9,10-dione, MFCD00001197, MLS000402447, NSC3721, 1-(Methylamino)anthra-9,10-quinone, SMR000263676, 1-METHYLAMINOANTHRAQUINONE, EINECS 201-417-2, BRN 1973186, AI3-18871, DIARESIN RED S, 1-methylaminoanthrachinon, KP PLAST RED G, 9, 1-(methylamino)-, SANDOPLAST RED PFS, TRANSPARENT RED GS, WAXOLINE RED MP-FW, cid_6706, OPLAS RED 330, SOLVAPERM RED 111, Anthraquinone, 1-methylamine, BIDD:GT0779, UNII-5O1807MLL1, SCHEMBL1050030, CHEMBL1370390, SCHEMBL29361322, BDBM51054, MSK5896, HMS2516K17, STR04992, 1-(Methylamino)anthraquinone, 98%, STK238274, AKOS000120989, CCG-242557, EBC-559190, FD34645, 1-(Methylamino)anthra-9,10-quinone #, NCGC00246029-01, AC-11724, CS-0010137, M0255, NS00020709, ST51016187, EN300-16914, D95310, AE-641/00206002, Z56821896, InChI=1/C15H11NO2/c1-16-12-8-4-7-11-13(12)15(18)10-6-3-2-5-9(10)14(11)17/h2-8,16H,1H
Theoretical properties:
molecular_formula: C15H11NO2
molecular_weight: 237.25 g/mol
exact_mass: 237.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 46.2 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: Disperse Red 9, or 1-(methylamino)anthraquinone, is a red dye derived from anthraquinone. Disperse Red 9 is used in some older red and violet-red colored smoke formulations. It was used in the M18 colored smoke grenade and also often in dye packs. Its smoke-producing properties can be improved by coating the dye particles with an inert material, e.g. an epoxy resin.
Compound: Disperse red 11
SMILES: O=C1c2c(N)c(OC)cc(c2C(=O)c3c1cccc3)N
InChIKey: TUXJTJITXCHUEL-UHFFFAOYSA-N
Synonyms: Disperse red 11, 9,10-Anthracenedione, 1,4-diamino-2-methoxy-, 1,4-Diamino-2-methoxyanthraquinone, CI 62015, 1,4-Diamino-2-methoxy-9,10-anthracenedione, Duranol Red X 3B, CCRIS 2784, UNII-1L6QO8D4UP, EINECS 220-703-8, 1L6QO8D4UP, BRN 2151713, NSC-81266, CI DISPERSE RED 11, DTXSID1062677, 4-14-00-00904 (Beilstein Handbook Reference), Setacyl Red P3B, RefChem:135108, 1,4DA2Moa, Celliton Fast Pink FF3BACF, 1,4Diamino2methoxyanthraquinone, DTXCID5037862, DISPERSE RED 11 [INCI], Anthraquinone, 1,4diamino2methoxy, 1,4Diamino2methoxy9,10anthracenedione, 9,10Anthracenedione, 1,4diamino2methoxy, TUXJTJITXCHUEL-UHFFFAOYSA-N, 2872-48-2, Acetate Fast Pink 3B, 1,4-diamino-2-methoxyanthracene-9,10-dione, Solvent Violet 26, Amacel cerise B, Nacelan Pink 3B, Teraprint Red 6B, Seriplas Red X3B, Palanil Violet 6R, Setacyl Red P-3B, Celliton Rose FF3B, Dispersol Red B 3B, Interchem Acetate Pink 3B, C.I. DISPERSE RED 11, C.I. Solvent Violet 26, Disperse Brilliant Pink, Cilla Fast Pink FF3B, Supracet Fast Pink 3B, Fenacet Fast Pink 3BE, Duranol Red X3B, Perliton Red Violet FFB, Samaron Red Violet F3B, Celanthrene Fast Pink 3B, Celliton Fast Pink FF3B, Miketon Fast Pink FF 3B, Artisil brilliant rose 5BP, Cibacet Brilliant Pink 4BN, Terasil Brilliant Pink 4BN, Cibacete Brilliant Pink 4BN, Serisol Brilliant Red X 3B, Disperse Brilliant Rose, Celliton Fast Pink FF3BA-CF, 1,4-Da-2-moa, 1,4-Diamino-2-methoxyanthroquinone, Cerven disperzni 11, Anthraquinone, 1,4-diamino-2-methoxy-, Violet rozpoustedlova 26, C.I. 62015, NSC 81266, C.I. 11/52015, 1,4-diamino-2-methoxy-9,10-dihydroanthracene-9,10-dione, MFCD00055696, Cerven disperzni 11 [Czech], 1,4-DA-2-Moa [Russian], Violet rozpoustedlova 26 [Czech], Miketon Fast Pink FF3B, Disperse red, 1,4-diamino-2-methoxy-9,10-anthraquinone, 1,4-diamino-2-methoxy-anthracene-9,10-dione, Serisol Brilliant Red X3B, Disperse Red 11 100 microg/mL in Acetonitrile, SCHEMBL460432, orb2893594, 9, 1,4-diamino-2-methoxy-, MSK5848, Anthraquinone,4-diamino-2-methoxy-, HY-D0341, NSC81266, AKOS003631318, WLN: L C666 BV IVJ DZ EQ GZ, AS-66472, FD182038, CS-0010346, DISPERSE RED 11 (C.I. 62015), NS00013639, 1,4-Diamino-2-methoxyanthra-9,10-quinone #, G66949, Q5282569
Theoretical properties:
molecular_formula: C15H12N2O3
molecular_weight: 268.27 g/mol
exact_mass: 268.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 95.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Disperse Red 11, or 1,4-diamino-2-methoxyanthraquinone, is a red disperse dye derived from anthraquinone. It is water insoluble. 
Disperse Red 11 can be used in plastics and textiles industry to dye polyvinylchloride, polyester, polyamide, and polyurethane materials, such as synthetic fibers and foams. It is also used in cosmetics and in some red and violet-red colored smoke formulations.
Compound: 1H-Inden-1-one, 3-hydroxy-2-(2-quinolinyl)-
SMILES: O=C1C(=C2Nc3c(cccc3)C=C2)C(=O)c4c1cccc4
InChIKey: NRANXTWANPHZAU-UHFFFAOYSA-N
Synonyms: 1H-Inden-1-one, 3-hydroxy-2-(2-quinolinyl)-, 5662-02-2, 5662-03-3, 3-Hydroxy-2-quinolin-2-yl-inden-1-one, 59804-80-7, 2-(1H-quinolin-2-ylidene)indene-1,3-dione, 3-hydroxy-2-(quinolin-2-yl)-1H-inden-1-one, NSC31293, Indone, 3-hydroxy-2-(2-quinolyl)-, Quinolinium, 1,3-dihydro-1,3-dioxo-2H-inden-2-ylide, 3-hydroxy-2-(2-quinolyl)inden-1-one, 3-Hydroxy-2-(2-quinolinyl)-1H-inden-1-one, 2-(quinolin-2(1H)-ylidene)-1H-indene-1,3(2H)-dione, SCHEMBL341087, orb2564514, CHEMBL1594124, SCHEMBL11964734, DTXSID00208544, DTXSID90972060, YHBPQYQLMJZJPI-UHFFFAOYSA-N, HY-D2337, NSC 31293, NSC-31293, NSC367957, STL455079, AKOS002378478, AKOS004909998, NSC-367957, ST021652, CS-1050024, 2-(1H-Quinolin-2-ylidene)-indan-1,3-dione, SR-01000028505, SR-01000028505-1, Quinolinium,1,3-dihydro-1,3-dioxo-2H-inden-2-ylide, Z56785083
Theoretical properties:
molecular_formula: C18H11NO2
molecular_weight: 273.3 g/mol
exact_mass: 273.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 50.2 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: Solvent blue 35
SMILES: O=C1c2c(C(=O)c3c1cccc3)c(NCCCC)ccc2NCCCC
InChIKey: OCQDPIXQTSYZJL-UHFFFAOYSA-N
Synonyms: Solvent blue 35, 9,10-Anthracenedione, 1,4-bis(butylamino)-, C.I. Solvent Blue 35, ZVT4Q30OQY, 1,4-Bis(butylamino)anthraquinone, CI 61554, EINECS 241-379-4, Anthraquinone, 1,4-bis(butylamino)-, C.I. 61554, 1,4-Bis(n-butylamino)-9,10-anthracenedione, 9,10-Anthracenedione, 1,4-di(butylamino)-, 1,4-BIS(BUTYLAMINO)-9,10-ANTHRACENEDIONE, 1,4-Di(butylamino)-9,10-anthracenedione, RefChem:572789, SOLVENT BLUE 35 [INCI], 17354-14-2, 1,4-bis(butylamino)anthracene-9,10-dione, Sudan Blue II, Sudan Blue 2, 12769-17-4, DTXSID5044605, UNII-ZVT4Q30OQY, MFCD00011714, Sudan Blue II;Oil Blue 35, Sudan blue _, SCHEMBL156500, orb1307162, CHEMBL3561395, DTXCID3024605, SCHEMBL29364149, SCHEMBL29368479, Solvent blue 35,CI 61554, MSK2408, 1,4-di(butylamino)-anthraquinone, Sudan Blue II, analytical standard, 1,4-BIS(BUTYLAMINO)-9,10-DIHYDROANTHRACENE-9,10-DIONE, HY-D0516, Sudan Blue II, Dye content 98 %, Tox21_303986, s6101, SBB057328, AKOS002134522, CS-6262, NCGC00357014-01, 1,4-bis(butylamino)anthra-9,10-quinone, AS-17198, DA-67691, SY066644, CAS-17354-14-2, EU-0066568, NS00019427, ST50997657, D97860, AE-641/00783026, Q7081287, 9,10-anthracenedione, 1,4-bis(butylamino)-;1,4-bis(butylamino)anthraquinone;1,4-bis(butylamino)anthracene-9,10-dione;colouringagentci61554(solventblue35);anthraquinone, 1,4-bis(butylamino)-
Theoretical properties:
molecular_formula: C22H26N2O2
molecular_weight: 350.5 g/mol
exact_mass: 350.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 26
topological_polar_surface_area: 58.2 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: Fuel dyes are dyes added to fuels, as in some countries it is required by law to dye a low-tax fuel to deter its use in applications intended for higher-taxed ones. Untaxed fuels are referred to as "dyed", while taxed ones are called "clear" or "white".
Aviation gasoline is dyed, both for tax reasons (avgas is typically taxed to support aviation infrastructure) as well as safety (due to the consequences of fuelling an aircraft with the wrong kind of fuel).
Compound: Solvent Blue 36
SMILES: O=C1c2c(C(=O)c3c1cccc3)c(NC(C)C)ccc2NC(C)C
InChIKey: BLFZMXOCPASACY-UHFFFAOYSA-N
Synonyms: Solvent Blue 36, 14233-37-5, 1,4-Bis(isopropylamino)anthraquinone, C.I. Solvent Blue 36, C.I. Disperse Blue 134, Anthraquinone, 1,4-bis(isopropylamino)-, NEH7L3Y1P1, NSC-58039, 9,10-Anthracenedione, 1,4-bis((1-methylethyl)amino)-, 9,10-Anthracenedione, 1,4-bis[(1-methylethyl)amino]-, RefChem:888115, 1,4-bis((1-methylethyl)amino)-9,10-anthracenedione, 238-101-9, 1,4-Bis(isopropylamino)anthracene-9,10-dione, Unisol Blue AS, 1,4-Bis(N-isopropylamino)anthraquinone, Duranol Blue PP, Waxoline Blue AP, Disperse Blue 134, C.i.solvent blue 36, 1,4-bis(propan-2-ylamino)anthracene-9,10-dione, 1,4-Bis(isopropylamino)-9,10-anthracenedione, NSC 58039, DTXSID2041250, MFCD00045353, UNII-NEH7L3Y1P1, EINECS 238-101-9, BLUE AP-FW, NCIOpen2_007594, CI SOLVENT BLUE 36, SCHEMBL92040, Oil blue A - Technical grade, CI DISPERSE BLUE 134, Unisol Blue AS, for microscopy, CHEMBL3182568, DTXCID0021250, SCHEMBL29351322, SCHEMBL30039621, NSC58039, Tox21_300781, Anthraquinone,4-bis(isopropylamino)-, AKOS016014215, 9, 1,4-bis[(1-methylethyl)amino]-, FO40703, NCGC00248166-01, NCGC00254685-01, CI 61551, CAS-14233-37-5, C.I. 61551, CS-0010592, NS00019548, 1,4-Bis(isopropylamino)anthra-9,10-quinone #, H10786, F869047, 1,4-Bis[(propan-2-yl)amino]anthracene-9,10-dione, Q7081288, 12226-73-2
Theoretical properties:
molecular_formula: C20H22N2O2
molecular_weight: 322.4 g/mol
exact_mass: 322.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 58.2 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: Oil Blue A is a blue anthraquinone dye used for colouring certain plastics such as polystyrene and acrylic resins, as well as other materials such as petroleum and inks. It has good resistance to light.