JAZL/ChemGist-CHON huggingface dataset:
Compound: damnacanthal
SMILES: O=C1c2c(OC)c(c(O)cc2C(=O)c3c1cccc3)C=O
InChIKey: IPDMWUNUULAXLU-UHFFFAOYSA-N
Synonyms: damnacanthal, 477-84-9, 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde, WUC3CB63CD, DTXSID10197253, 2-Anthraquinonecarboxaldehyde, 3-hydroxy-1-methoxy-, RefChem:130854, DTXCID20119744, 3-Hydroxy-1-methoxyanthraquinone-2-aldehyde, 3-hydroxy-1-methoxy-9,10-dioxo-9,10-dihydroanthracene-2-carbaldehyde, Damnacantal, 9,10-Dihydro-3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde, 3-hydroxy-1-methoxy-9,10-dioxo-anthracene-2-carbaldehyde, 3-hydroxy-1-methoxy-9,10-dioxo-9,10-dihydro-2-anthracenecarbaldehyde, CCRIS 6443, BiomolKI_000022, UNII-WUC3CB63CD, BiomolKI2_000030, CBiol_001879, BSPBio_000985, KBioGR_000325, KBioSS_000325, SCHEMBL147246, BMK1-C10, CHEMBL212948, orb1684666, SCHEMBL29356591, BCBcMAP01_000230, CHEBI:93633, KBio2_000325, KBio2_002893, KBio2_005461, KBio3_000649, KBio3_000650, Bio1_000165, Bio1_000654, Bio1_001143, Bio2_000323, Bio2_000803, GLXC-02506, HMS1362A07, HMS1792A07, HMS1990A07, HMS3403A07, HMS3753K05, Damnacanthal - CAS 477-84-9, BDBM50366492, EX-A14276, MFCD00674209, AKOS024456868, CCG-100626, IDI1_002078, QTL1_000028, NCGC00163375-01, NCGC00163375-02, NCGC00163375-03, MS-24004, HY-108485, CS-0028962, G12637, K00034, AO-229/41747043, Q5212724, BRD-K93325701-001-03-0, 2-Anthraldehyde, 9,10-dihydro-3-hydroxy-1-methoxy-9,10-dioxo-, 3-Hydroxy-1-methoxy-9,10-dioxo-9,10-dihydro-anthracene-2-carbaldehyde
Theoretical properties:
molecular_formula: C16H10O5
molecular_weight: 282.25 g/mol
exact_mass: 282.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 80.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde is an aldehyde and a monohydroxyanthraquinone.
chembl: DAMNACANTHAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Damnacanthal is an anthraquinone isolated from the root of Morinda citrifolia, using water or organic solvents.
Compound: Zethrene
SMILES: c12c3c4c(c5c6c(ccc5)cccc6c4)cc1cccc2ccc3
InChIKey: UXUXNGMSDNTZEC-UHFFFAOYSA-N
Synonyms: Zethrene, Dibenzo[de,mn]naphthacene, 214-63-1, Dibenzo(hi,qr)naphthacene, 6N75LDD37Q, Dibenzo(de,mn)naphthacene, UNII-6N75LDD37Q, Dibenzo[de,mn]tetracene, SCHEMBL4848771, SCHEMBL29543611, DTXSID40498508, Q3576544
Theoretical properties:
molecular_formula: C24H14
molecular_weight: 302.4 g/mol
exact_mass: 302.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Zethrene (dibenzo[de,mn]naphthacene) is a polycyclic aromatic hydrocarbon consisting of two phenalene units fused together. According to Clar's rule, the two exterior naphthalene units are truly aromatic and the two central double bonds are not aromatic at all. For this reason the compound is of some interest to academic research. Zethrene has a deep-red color and it is light sensitive - complete decomposition under a sunlight lamp occurs within 12 hours. The melting point is 262 °C.
Compound: amedalin
SMILES: O=C1N(c2ccccc2)c3ccccc3C1(CCCNC)C
InChIKey: HBGWAZBZXJBYQD-UHFFFAOYSA-N
Synonyms: amedalin, 22136-26-1, Amedalin [INN], 3-methyl-3-[3-(methylamino)propyl]-1-phenylindol-2-one, UNII-2OWK6X9N16, 2OWK6X9N16, 3-Methyl-3-[3-(methylamino)propyl]-1-phenyl-2-indolinone, 3-methyl-3-(3-(methylamino)propyl)-1-phenyl-2-indolinone, Amedalina, Amedaline, orb1698481, CHEMBL2110769, SCHEMBL29388118, DTXSID40865034, AKOS040750401, Q4742086, 3-methyl-3-[3-(methylamino)propyl]-1-phenyl-1,3-dihydro-2H-indol-2-one, 2H-INDOL-2-ONE, 1,3-DIHYDRO-3-METHYL-3-(3-(METHYLAMINO)PROPYL)-1-PHENYL-, Amedalin;3-Methyl-3-[3-(methylamino)propyl]-1-phenylindolin-2-one;Amedalin [inn];Unii-2owk6X9N16
Theoretical properties:
molecular_formula: C19H22N2O
molecular_weight: 294.4 g/mol
exact_mass: 294.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMEDALIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amedalin (UK-3540-1) is an antidepressant which was synthesized in the early 1970s but was never marketed. It is a selective norepinephrine reuptake inhibitor, with no significant effects on the reuptake of serotonin and dopamine, and no antihistamine or anticholinergic properties.
Compound: Daledalin
SMILES: N1(c2ccccc2)c3c(cccc3)C(C1)(CCCNC)C
InChIKey: YFAIJBZEDDOCAN-UHFFFAOYSA-N
Synonyms: Daledalin, 22136-27-2, Daledalina, Daledaline, Daledalinum, IT56261A5A, 3-Methyl-3-(3-(methylamino)propyl)-1-phenylindoline, DTXSID00865035, 3-Methyl-3-(3-methylaminopropyl)-1-phenylindoline, RefChem:908629, DTXCID00813490, 2,3-Dihydro-N,3-dimethyl-1-phenyl-1H-indole-3-propanamine, methyl(3-(3-methyl-1-phenyl-2,3-dihydro-1H-indol-3-yl)propyl)amine, Daledalin [INN], N-methyl-3-(3-methyl-1-phenyl-2H-indol-3-yl)propan-1-amine, Daledaline [INN-French], Daledalinum [INN-Latin], Daledalina [INN-Spanish], UNII-IT56261A5A, UK 3557, orb1739692, SCHEMBL2110363, CHEMBL2110924, SCHEMBL29528225, 1H-Indole-3-propanamine, 2,3-dihydro-N,3-dimethyl-1-phenyl-, DB09189, Q5210732, (+/-)-3-METHYL-3-(3-(METHYLAMINO)PROPYL)-1-PHENYLINDOLINE, 1H-INDOLE-3-PROPANAMINE, 2,3-DIHYDRO-N,3-DIMETHYL-1-PHENYL, N-Methyl-3-(3-methyl-1-phenyl-2,3-dihydro-1H-indol-3-yl)propan-1-amine
Theoretical properties:
molecular_formula: C19H24N2
molecular_weight: 280.4 g/mol
exact_mass: 280.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DALEDALIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Daledalin (UK-3557-15) is an antidepressant which was synthesized and trialed for depression in the early 1970s, but was never marketed. It is a selective norepinephrine reuptake inhibitor, with no significant effects on the reuptake of serotonin and dopamine, and no antihistamine or anticholinergic properties.
Compound: Ansoxetine
SMILES: O=c1c2c(oc(c1)-c3ccccc3)ccc(c2)OC(c4ccccc4)CCN(C)C
InChIKey: JDQWJVUVMKPZLU-UHFFFAOYSA-N
Synonyms: Ansoxetine, 79130-64-6, Ansoxetine [INN], 6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenylchromen-4-one, 3LY71185IQ, Ansoxetina, UNII-3LY71185IQ, SCHEMBL2110221, CHEMBL2104191, DTXSID00868501, DA-36879, NS00122474, Q4770756, (+-)-6-((alpha-(2-(Dimethylamino)ethyl)benzyl)oxy)flavone, (+/-)-6-((.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)OXY)FLAVONE, 6-[3-(Dimethylamino)-1-phenylpropoxy]-2-phenyl-4H-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C26H25NO3
molecular_weight: 399.5 g/mol
exact_mass: 399.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 30
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ANSOXETINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ansoxetine is the trade name of a type of antidepressant medication. It was never marketed.
Compound: AZALOXAN
SMILES: O=C1N(C2CCN(CC[C@@H]3Oc4c(cccc4)OC3)CC2)CCN1
InChIKey: CDFTVVPIMLXJRX-HNNXBMFYSA-N
Synonyms: AZALOXAN, 72822-56-1, Azaloxan [INN], UNII-0O653FA999, 0O653FA999, 1-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-4-yl]imidazolidin-2-one, Azaloxano, SCHEMBL121065, CHEMBL2110640, DTXSID10993616, (S)-1-(1-(2-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)ethyl)piperidin-4-yl)imidazolidin-2-one, Q4832155, (S)-1-(1-(2-(1,4-BENZODIOXAN-2-YL)-ETHYL)-4-PIPERIDYL)-2-IMIDAZOLIDINONE, 1-(1-{2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]ethyl}piperidin-4-yl)imidazolidin-2-one, 2-IMIDAZOLIDINONE, 1-(1-(2-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)ETHYL)-4-PIPERIDINYL)-, (S)-
Theoretical properties:
molecular_formula: C18H25N3O3
molecular_weight: 331.4 g/mol
exact_mass: 331.18959167 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 54 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AZALOXAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Azaloxan (CGS-7135A) is a drug which was patented as an antidepressant by Ciba-Geigy in the early 1980s, but was never marketed.
Compound: Imafen
SMILES: N1=C2N(CCN2)C(C1)c3ccccc3
InChIKey: VVLJQSJNPKNTAT-UHFFFAOYSA-N
Synonyms: Imafen, Deximafen, 42116-77-8, 59198-18-4, Racemic Imafen, 5-phenyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]imidazole, Imafen [INN], 60719-87-1, Imafen, (-)-, A7C289N0LK, 43S5D07K8G, 5-phenyl-1H,2H,3H,5H,6H-imidazo[1,2-a]imidazolidine, 2,3,5,6-tetrahydro-3-phenyl-1h-imidazo[1,2-a]imidazole, 1V5135S169, Deximafene, Deximafeno, 53361-23-2, 1H-Imidazo(1,2-a)imidazole, 2,3,5,6-tetrahydro-3-phenyl-, (+)-, 1H-Imidazo(1,2-a)imidazole, 2,3,5,6-tetrahydro-3-phenyl-, (-)-, 1H-Imidazo(1,2-a)imidazole, 2,3,5,6-tetrahydro-5-(or-3)-phenyl-, (+)-, 53361-26-5, Deximafenum, Imafene, Imafeno, Inafen, 8-PHENYL-1,4,6-TRIAZABICYCLO[3.3.0]OCT-5-ENE, R 25540, DEXIMAFEN [INN], Deximafen (USAN/INN), Deximafen [USAN:INN], DEXIMAFEN [USAN], UNII-A7C289N0LK, UNII-43S5D07K8G, orb1697472, SCHEMBL1743913, SCHEMBL1816493, CHEMBL2104276, 3-Phenyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]imidazole, VVLJQSJNPKNTAT-UHFFFAOYSA-N, DTXSID801336559, UNII-1V5135S169, EBC-12575, AKOS006272294, AKOS040751538, Deximafen;D00974;Deximafen (usan/inn), DB-318462, NS00126149, D00974, EN300-6763971, Q6002025, Z1198155423, 2,3,5,6-tetrahydro-5-phenyl-1H-imidazo[1,2-a]imidazole, (+)-2,3,5,6-Tetrahydro-5-phenyl-1H-imidazol(1,2-a)imidazol, (+/-)-2,3,5,6-tetrahydro-5-phenyl-1H-imidazo[1,2-a]imidazole, (-)-2,3,5,6-tetrahydro-5-phenyl-1H-imidazo[1,2-a]-imidazole, 1H-IMIDAZO(1,2-A)IMIDAZOLE, 2,3,5,6-TETRAHYDRO-3-PHENYL-, (+)-2,3,5,6-Tetrahydro-5-(or-3-)-phenyl-1H-imidazo(1,2-a)imidazole, 2,3,5,6-TETRAHYDRO-5-(OR-3-)-PHENYL-1H-IMIDAZO(1,2-A)IMIDAZOLE, (+)-2,3,5,6-TETRAHYDRO-5-(OR-3-)-PHENYL-1H-IMIDAZO(1,2-A)IMIDAZOLE., 1H-IMIDAZO(1,2-A)IMIDAZOLE, 2,3,5,6-TETRAHYDRO-5-(OR-3-)-PHENYL-
Theoretical properties:
molecular_formula: C11H13N3
molecular_weight: 187.24 g/mol
exact_mass: 187.110947427 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 27.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: IMAFEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Imafen (R25540) is an antidepressant which was patented in the mid-1970s by Janssen, but was never marketed.
SMILES: O/N=C/1\C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: QNTASHOAVRSLMD-FCARAQADSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Terbequinil
SMILES: O=c1c(C(=O)NCCC)cn(COC)c2c1cccc2
InChIKey: RIPDGZHPNKQLDC-UHFFFAOYSA-N
Synonyms: Terbequinil, Terbequinilo, Terbequinil [INN], Terbequinilum, Terbequinilum [INN-Latin], Terbequinilo [INN-Spanish], UNII-0DH9WUS03O, 0DH9WUS03O, SR 25776, 1,4-Dihydro-1-(methoxymethyl)-4-oxo-N-propyl-3-quinolinecarboxamide, DTXSID50150281, 1-Methoxymethyl-4-oxo-1,4-dihydroquinoline 3-(N-propyl)carboxamide, 3-Quinolinecarboxamide, 1,4-dihydro-1-(methoxymethyl)-4-oxo-N-propyl-, Terbequinilum (INN-Latin), Terbequinilo (INN-Spanish), RefChem:187922, DTXCID0072772, 113079-82-6, 1-(methoxymethyl)-4-oxo-N-propylquinoline-3-carboxamide, 1-(methoxymethyl)-4-oxo-N-propyl-1,4-dihydroquinoline-3-carboxamide, SCHEMBL195149, CHEMBL2105466, DB-390355, NS00124987, Q7701656
Theoretical properties:
molecular_formula: C15H18N2O3
molecular_weight: 274.31 g/mol
exact_mass: 274.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TERBEQUINIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Terbequinil (SR-25776) is an experimental chemical compound that has been investigated for modulation of the GABAA receptor.  
Public drug and chemistry databases describe it as a quinoline derivative with carboxamide and ether functional groups.
The compound has been the subject of preclinical and early clinical investigations but is not approved for medical use and has no active marketed indications.
Compound: [14]annulene
SMILES: c1ccccccccccccc1
InChIKey: RYQWRHUSMUEYST-UHFFFAOYSA-N
Synonyms: [14]annulene, CHEBI:33849, (14)Annulene, RefChem:1049346, (14)annulene;cyclotetradeca-1,3,5,7,9,11,13-heptaene, Cyclotetradecaheptaene, 2873-14-5, cyclotetradeca-1,3,5,7,9,11,13-heptaene, (1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene, (1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene, CHEBI:37523, [14]-annulene, SCHEMBL817483, SCHEMBL1112772, SCHEMBL30829387, CHEBI:37524, DTXSID20475276, Q5199059, Q27117177, (1Z,3E,5Z,7E,9E,11Z,13E)-1,3,5,7,9,11,13-Cyclotetradecaheptaene
Theoretical properties:
molecular_formula: C14H14
molecular_weight: 182.26 g/mol
exact_mass: 182.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: [14]annulene is an aromatic annulene.
wikipedia: Annulenes are monocyclic hydrocarbons that contain the maximum number of non-cumulated or conjugated double bonds ('mancude'), and their derivatives. They have the general formula CnHn (when n is an even number) or CnHn+1 (when n is an odd number). The IUPAC accepts the use of 'annulene nomenclature' in naming carbocyclic ring systems with 7 or more carbon atoms, using the name '[n]annulene' for the mancude hydrocarbon with n carbon atoms in its ring, though in certain contexts (e.g., discussions of aromaticity for different ring sizes), smaller rings (n = 3 to 6) can also be informally referred to as annulenes. Using this form of nomenclature 1,3,5,7-cyclooctatetraene is [8]annulene and benzene is [6]annulene (and occasionally referred to as just 'annulene').
The discovery that [18]annulene possesses a number of key properties associated with other aromatic molecules was an important development in the understanding of aromaticity as a chemical concept. 
In the related annulynes, one double bond is replaced by a triple bond.
SMILES: O=C1N=C2C(=NC=C2C3=CCNCC3)C=C1
InChIKey: KXFDXSLJWQLUPK-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C12H11N3O
molecular_weight: 213.23 g/mol
exact_mass: 213.090211983 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 53.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4981-66-2
SMILES: Oc1c2c(c(O)c3c1cccc3)cccc2
InChIKey: PCFMUWBCZZUMRX-UHFFFAOYSA-N
Synonyms: 4981-66-2, 9,10-Anthracenediol, DTXSID4063664, RefChem:548506, DTXCID6040749, anthracene-9,10-diol, oxanthranol, 9,10-DIHYDROXYANTHRACENE, Anthrahydroquinone, MFCD00796919, ETK5C5EZG6, UNII-ETK5C5EZG6, 9,10-ANTHRADIOL, 9,10-DIOXYANTHRACENE, SCHEMBL526630, Anthracene-9 pound not10-diol, SCHEMBL1376042, SCHEMBL10533581, SCHEMBL10911446, CHEBI:80378, AKOS016004983, DS-3830, SY114496, DB-342180, CS-0368221, NS00040844, C15862, Q4645526
Theoretical properties:
molecular_formula: C14H10O2
molecular_weight: 210.23 g/mol
exact_mass: 210.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 9,10-Dihydroxyanthracene is a member of anthracenes.
wikipedia: 9,10-Dihydroxyanthracene is an organic compound with the formula C14H10O2. It is the hydroquinone form of 9,10-anthraquinone (AQ).  It formed when AQ is hydrogenated. It is easily dissolved in alkaline solutions and is often called soluble anthraquinone (SAQ).
In the anthraquinone process, hydrogen peroxide is manufactured as one of the products in the oxygen-mediated oxidation of a substituted 9,10-dihydroxyanthracene to its corresponding anthraquinone, such as 2-ethylanthraquinone.
SMILES: O=C1NC(C)(C)OC1/C=C/c2ccccc2
InChIKey: VEZXEOWXHFHYHC-CMDGGOBGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: METHASTYRIDONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Nitromethaqualone
SMILES: O=[N+]([O-])c1cc(OC)c(-n2c(=O)c3c(cccc3)nc2C)cc1
InChIKey: RZHHDMJWDYJXAW-UHFFFAOYSA-N
Synonyms: Nitromethaqualone, Parnox, 340-52-3, 4(3H)-Quinazolinone, 3-(2-methoxy-4-nitrophenyl)-2-methyl-, 7G855468ZM, DTXSID80187601, RefChem:910929, DTXCID00110092, 3-(2-Methoxy-4-nitrophenyl)-2-methyl-4(3H)-quinazolinone, Nitrometaqualone, CHI 26, 3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4-one, 2-Methyl-3-(2-methoxy-4-nitrophenyl)quinazolin-4-one, 4(3H)-Quinazolinone, 2-methyl-3-(4-nitro-o-anisyl)-, 3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4(3H)-one, 2-Methyl-3-(2-methoxy-4-nitrophenyl)chinazolon-4, BRN 0897371, 2-Methyl-3-(2-methoxy-4-nitrophenyl)chinazolon-4 [German], 5-24-03-00145 (Beilstein Handbook Reference), SCHEMBL16334540, SCHEMBL29750298, UNII-7G855468ZM, RZHHDMJWDYJXAW-UHFFFAOYSA-N, MFCD00544618, HY-169443, 2-methyl-3-(o-methoxy-p-nitrophenyl)-4-quinazolone, Q7041485, 3-(2-methoxy-4-nitro-phenyl)-2-methyl-quinazolin-4-one, 2-methyl-3-(2'-methoxy-4'-nitrophenyl)-4(3H)-quinazolinone, 3-(2-Methoxy-4-nitrophenyl)-2-methyl-4(3H)-quinazolinone #, 4(1H)-Quinazolinone, 3-(2-methoxy-4-nitrophenyl)-2-methyl-, 2-METHYL-3-(2-METHOXY-4-NITROPHENYL)-4(3H)-QUINAZOLINONE
Theoretical properties:
molecular_formula: C16H13N3O4
molecular_weight: 311.29 g/mol
exact_mass: 311.09060590 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 87.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nitromethaqualone is an analogue of methaqualone that has similar sedative and hypnotic properties.
It is significantly more potent (10×) compared to the parent compound; the typical dose is approximately 25 mg.
Compound: Burkinabin C
SMILES: O=C(O[C@H]1[C@H](OC(=O)c2cc(OC)c(O)cc2)C[C@](O)(C(=O)O)C[C@H]1O)c3cc(OC)c(O)cc3
InChIKey: NNIPMYIDMKBMBF-ALIIGJLFSA-N
Synonyms: Burkinabin C, HZ5FJG5GK4, DTXSID501029618, 720682-39-3, (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid, (1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis((4-hydroxy-3-methoxybenzoyl)oxy)cyclohexane-1-carboxylic acid, RefChem:121939, DTXCID501514829, 4,5-o-Divanilloylquinic acid, SCHEMBL30342408, Q4999057, Benzoic acid, 4-hydroxy-3-methoxy-, (1R,2R,3R,5S)-5-carboxy-3,5-dihydroxy-1,2-cyclohexanediyl ester
Theoretical properties:
molecular_formula: C23H24O12
molecular_weight: 492.4 g/mol
exact_mass: 492.12677620 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 9
heavy_atom_count: 35
topological_polar_surface_area: 189 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Burkinabin C is a divanilloylquinic acid found in the root bark of Fagara zanthoxyloides (Zanthoxylum zanthoxyloides).
Compound: PCCG-4
SMILES: O=C(O)[C@H]1[C@H](c2ccccc2)[C@@H]1[C@H](N)C(=O)O
InChIKey: IFLWVSHRWAIVQF-KATARQTJSA-N
Synonyms: PCCG-4, (2S,1'S,2'S,3?R)-2-(2'-carboxy-3'-phenylcyclopropyl)glycine, (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid, NQ62N35HMJ, (1S,2S,3R)-2-((S)-amino(carboxy)methyl)-3-phenylcyclopropane-1-carboxylic acid, RefChem:170494, CHEMBL39573, (2S,1'S,2'S,3'R)-2-(2'Carboxy-3'-phenylcyclopropyl)glycine, GTPL3335, SCHEMBL1308759, DTXSID201029619, BDBM50076393, Q7118513, (1S,2S,3R)-2-((S)-Amino-carboxy-methyl)-3-phenyl-cyclopropanecarboxylic acid
Theoretical properties:
molecular_formula: C12H13NO4
molecular_weight: 235.24 g/mol
exact_mass: 235.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 101 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: PCCG-4 is a research drug which acts as a selective antagonist for the group II metabotropic glutamate receptors (mGluR2/3), with slight selectivity for mGluR2 although not sufficient to distinguish mGluR2 and mGluR3 responses from each other. It is used in research into the function of the group II metabotropic glutamate receptors.