JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,2'-Bis(2-indenyl) biphenyl
SMILES: c1(-c2c(C3=Cc4ccccc4C3)cccc2)c(C5=Cc6ccccc6C5)cccc1
InChIKey: DGTWDUGCMACYFO-UHFFFAOYSA-N
Synonyms: 2,2'-Bis(2-indenyl) biphenyl, 152952-99-3, 2,2'-Di(1H-inden-2-yl)-1,1'-biphenyl, 1H-Indene, 2,2'-[1,1'-biphenyl]-2,2'-diylbis-, 1H-Indene, 2,2'-(1,1'-biphenyl)-2,2'-diylbis-, ELS3QWP43C, 2,2'-Bis(1H-inden-2-yl)-1,1'-biphenyl, 2-[2-[2-(1H-inden-2-yl)phenyl]phenyl]-1H-indene, SCHEMBL7172726, SCHEMBL29606538, DTXSID20456782, Q4596738, 1H-Indene, 2,2;-(1,1'-biphenyl)-2,2'-diylbis-, (+/-)-
Theoretical properties:
molecular_formula: C30H22
molecular_weight: 382.5 g/mol
exact_mass: 382.172150702 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 30
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,2′-Bis(2-indenyl) biphenyl is an organic compound with the formula [C6H4C9H7]2.  The compound is the precursor, upon deprotonation, to ansa-metallocene complexes within the area of transition metal indenyl complexes.  
Metals studied with 2,2′-bis(2-indenyl) biphenyl include titanium, zirconium, and hafnium.  The ligand and its complexes have been prepared by the research group of the late Brice Bosnich at The University of Chicago. Zirconium and hafnium complexes made from this ligand were found to be active catalysts for the polymerization of the smallest alkenes – compounds with carbon-carbon double bonds—namely, ethylene and propylene.  The use of such complexes in the polymerization of alkenes has since been reported, and patented by DSM Research.
Compound: 6-Methylenedihydroepoxymorphine
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1C(=C)CC[C@H]4[C@H](N(C)CC5)C3
InChIKey: LBCZKDPFDXFDTN-GGNLRSJOSA-N
Synonyms: 6-Methylenedihydroepoxymorphine, 3414-84-4, DTXSID20187741, RefChem:1050595, DTXCID80110232, (5alpha)-4,5-Epoxy-17-methyl-6-methylenemorphinan-3-ol, 6-Methylenedihydrodesoxymorphine, BRN 0039900, 4,5-alpha-Epoxy-17-methyl-6-methylene morphinan-3-ol, Morphinan-3-ol, 4,5-alpha-epoxy-17-methyl-6-methylene-, 4-27-00-02076 (Beilstein Handbook Reference), SCHEMBL17158170, Q429449, 17-Methyl-6-methylidene-5alpha-4,5-epoxymorphinan-3-ol
Theoretical properties:
molecular_formula: C18H21NO2
molecular_weight: 283.4 g/mol
exact_mass: 283.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: GYKI 52895
SMILES: O1c2c(cc3CC(C)NN=C(c3c2)c4ccc(N)cc4)OC1
InChIKey: AQTITSBNGSVQNZ-UHFFFAOYSA-N
Synonyms: GYKI 52895, 869360-93-0, RefChem:1086350, DTXSID401053810, 113-927-1, 114460-08-1, 4-(8-Methyl-8,9-dihydro-7H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d][1,2]diazepin-5-yl)aniline, GYKI-52895, H7KSE29GCH, 1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine, 4-(8-methyl-8,9-dihydro-7h-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline, 4-(8,9-Dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)benzenamine, GYKI52895, Benzenamine, 4-(8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)-, 7H-1,3-Dioxolo[4,5-h][2,3]benzodiazepine, benzenamine deriv., 4-(8,9-Dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine, Benzenamine, 4-(8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-, AQTITSBNGSVQNZ-UHFFFAOYSA-N, UNII-H7KSE29GCH, Lopac0_000562, SCHEMBL6995439, CHEMBL1256984, SCHEMBL29389227, CHEBI:79613, DTXSID80921385, 1-(4-Aminophenyl)-4-methyl-7,8-, CCG-204652, 1-(4-AMINOPHENYL)-4-METHYL-7,8-METHYLENEDIOXY-3.4-DIHYDRO-5H-2,3-BENZODIAZEPINE, NCGC00015464-02, NCGC00015464-03, NCGC00093947-01, NCGC00093947-02, EU-0100562, G-120, SR-01000075406, Q5515085, SR-01000075406-1, methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine hydrochloride, 1-(4-aminophenyl)-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3benzodiazepine, 4-(8-Methyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
Theoretical properties:
molecular_formula: C17H17N3O2
molecular_weight: 295.34 g/mol
exact_mass: 295.132076794 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 68.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: GYKI 52895 is a member of benzodioxoles.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: GYKI-52895 is a drug which is a 2,3-benzodiazepine derivative that also shares the 3,4-methylenedioxyamphetamine pharmacophore. Unlike other similar drugs, GYKI 52895 is a selective dopamine reuptake inhibitor (DRI), which appears to have an atypical mode of action compared to other DRIs. Its DRI activity is shared by numerous addictive drugs including amphetamine and its derivatives (e.g. dextromethamphetamine), cocaine, and methylphenidate and its derivatives (e.g. ethylphenidate). However, dopaminergic drugs are also prone to producing emetic effects such as in the case of apomorphine.
Egis Pharmaceuticals began clinical development of the drug in 1997 for major depressive disorder and Parkinson's disease, but it was discontinued in 2001.
Compound: Nerisopam
SMILES: O(c1c(OC)cc2CC(C)=NN=C(c2c1)c3ccc(N)cc3)C
InChIKey: WWQDEXGFYVSTCX-UHFFFAOYSA-N
Synonyms: Nerisopam, 102771-12-0, EGIS-6775, GYKI-52322, 1-(4-Aminophenyl)-4-methyl-7,8-dimethoxy-5H-2,3-benzodiazepine, EGIS6775, GYKI52322, 18Q4O339AG, DTXSID90145499, nerisopamum, GYKI 52 322, RefChem:165499, DTXCID3067990, Nerisopam [INN], 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline, 1-(p-Aminophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine, Gyki 52322, Benzenamine, 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)-;Benzenamine, 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)-, UNII-18Q4O339AG, 1-(4-Aminophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine, orb1699843, SCHEMBL1004757, CHEMBL2104732, WWQDEXGFYVSTCX-UHFFFAOYSA-N, 4-(7,8-dimethoxy-4-methyl-5H-benzo[d][1,2]diazepin-1-yl)aniline, 5H-2,3-Benzodiazepine, 1-(4-aminophenyl)-7,8-dimethoxy-4-methyl-, Benzenamine, 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)-, AKOS040749015, TS-08507, HY-113726, CS-0063041, NS00126496, Q6996288
Theoretical properties:
molecular_formula: C18H19N3O2
molecular_weight: 309.4 g/mol
exact_mass: 309.147726857 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 69.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NERISOPAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nerisopam (GYKI-52322, EGIS-6775) is a drug which is a 2,3-benzodiazepine derivative, related to tofisopam. It has potent anxiolytic and neuroleptic effects in animal studies.
Compound: Feprosidnine
SMILES: o1n[n+](C(Cc2ccccc2)C)cc1[NH-]
InChIKey: HFLCEELTJROKMJ-UHFFFAOYSA-N
Synonyms: Feprosidnine, 22293-47-6, Feprosidnina, Feprosidninum, 1G4W8NR1PT, 1,2,3-oxadiazolium, 5-amino-3-(1-methyl-2-phenylethyl)-, inner salt, DTXSID801027235, RefChem:1051979, DTXCID601511509, Feprosidnine [INN], 3-(1-phenylpropan-2-yl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine, Sydnophen, [3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium-5-yl]azanide, UNII-1G4W8NR1PT, Feprosidninum [INN-Latin], Feprosidnina [INN-Spanish], 3-(alpha-Methylphenethyl)sydnone imine, SCHEMBL728995, CHEMBL2104320, MFCD00868768, SBB080780, AKOS005267148, 3-(.ALPHA.-METHYLPHENETHYL)SYDNONE IMINE, Q4482905, 3-(1-methyl-2-phenylethyl)-1,2,3-oxadiazole-5-ylamine, 3-(1-Methyl-2-phenylethyl)sydnone imine, monohydrochloride, 5-azanidyl-3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium
Theoretical properties:
molecular_formula: C11H13N3O
molecular_weight: 203.24 g/mol
exact_mass: 203.105862047 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 37.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FEPROSIDNINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Feprosidnine, sold under the brand name Sydnophen, is a stimulant drug which was developed in the USSR in the 1970s. It is structurally related to another Russian drug mesocarb but unlike mesocarb, was withdrawn earlier from production. In comparison with mesocarb it has own antidepressant activity, which makes it useful in treating depressions. Indications of feprosidnine included apathic, asthenic depressions, fatigue, apathic syndrome, narcolepsy and other similar conditions. Therapeutic range of doses: 10-50mg a day.
Sydnophen has multiple mechanisms of action, the relative importance of which has not been clearly established. Effects on the body include reversible monoamine oxidase inhibition, cholinergic, adrenergic, opioid and nitric oxide donating actions, all of which may contribute to its pharmacological effects to some extent.
Compound: Necopidem
SMILES: O=C(N(Cc1n2c(ccc(c2)C)nc1-c3ccc(CC)cc3)C)CC(C)C
InChIKey: YRMLUAGKHYADKJ-UHFFFAOYSA-N
Synonyms: Necopidem, 103844-77-5, Necopidem [INN], UNII-G4N2F166MN, G4N2F166MN, DTXSID50146109, N-((2-(p-Ethylphenyl)-6-methylimidazo(1,2-a)pyridin-3-yl)methyl)-N,3-dimethylbutyramide, necopidemum, RefChem:164956, DTXCID0068600, N-[[2-(4-ethylphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]methyl]-N,3-dimethylbutanamide, Imidazo[1,2-a]pyridine, butanamide deriv., N-{[2-(4-ethylphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N,3-dimethylbutanamide, SCHEMBL1061121, CHEMBL2105143, NS00127017, Q6985623, N-((2-(p-Ethylphenyl)-6-methylimidazo(1,2-a)pyridin-3-yl)methyl)-N,3-dimethyl-butyramide.
Theoretical properties:
molecular_formula: C23H29N3O
molecular_weight: 363.5 g/mol
exact_mass: 363.231062557 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: 37.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NECOPIDEM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Necopidem is a drug in the imidazopyridine family, which is related to the better known drugs zolpidem and alpidem. It is therefore considered a nonbenzodiazepine and as such may have sedative and anxiolytic effects, given its structural similarity to other nonbenzodiazepine hypnotics.
Compound: N-Amyl-N-methylnitrosamine
SMILES: O=NN(CCCCC)C
InChIKey: KSFCDINBDBFFSI-UHFFFAOYSA-N
Synonyms: N-Amyl-N-methylnitrosamine, 13256-07-0, Methylamylnitrosamine, N-Methyl-N-nitrosopentylamine, Methylamylnitrosamin, Methyl-N-pentylnitrosamine, N-Nitroso-N-methyl-n-amylamine, Pentylamine, N-methyl-N-nitroso-, U9D5PXJ785, N-METHYL-N-NITROSO-1-PENTANAMINE, DTXSID30157617, AMNTSAN, RefChem:162876, DTXCID1080108, N-nitrosomethylamylamine, N-methyl-N-pentylnitrous amide, Methyl-N-amylnitrosamine, 1-Pentanamine, N-methyl-N-nitroso-, N-Methyl-N-pentylnitrosamine, Nitrosomethyl-n-amylamine, Nitrosomethyl-n-pentylamine, N-Nitrosomethyl-N-amylamine, AMN, Methylamylnitrosamin [German], CCRIS 3059, Methylpentylnitrosoamine, BRN 1925624, MNAN, Methylpentylnitrosamine, N-Nitroso-N-methylamylamine, UNII-U9D5PXJ785, CHEMBL352469, SCHEMBL4540276, Ibandronate Nitroso Impurity 46, N-methyl-N-pentyl-nitrous amide, CHEBI:140674, KSFCDINBDBFFSI-UHFFFAOYSA-N, MFCD00869711, 1-Methyl-2-oxo-1-pentylhydrazine #, AKOS015913828, METHYL-N-PENTYLNITROSAMINE, N-, N-NITROSO-N-METHYL-N-PENTYLAMINE, AS-85557, NS00115917, G71704, Q6823932
Theoretical properties:
molecular_formula: C6H14N2O
molecular_weight: 130.19 g/mol
exact_mass: 130.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-methyl-N-pentylnitrosamine is a nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent.
chebi: A nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl-n-amylnitrosamine (MNAN) is a potential carcinogen  It is metabolized in the liver by the enzyme CYP2A6.
SMILES: O=C(O)CCCCCCC/C=C\C=C\C=C\C=C/CC
InChIKey: IJTNSXPMYKJZPR-ZSCYQOFPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The (9<i>Z</i>,11<i>E</i>,13<i>E</i>,15<i>Z</i>)-isomer of parinaric acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: PHENETOLE
SMILES: O(c1ccccc1)CC
InChIKey: DLRJIFUOBPOJNS-UHFFFAOYSA-N
Synonyms: PHENETOLE, Ethoxybenzene, 103-73-1, Ethyl phenyl ether, Benzene, ethoxy-, Phenetol, Phenyl ethyl ether, Benzene, ethoxy, Phenoxyethane, Ether, ethyl phenyl, RB8LU2C57F, NSC-406706, DTXSID7059278, CHEBI:67129, RefChem:929009, DTXCID7032767, 203-139-7, MFCD00009090, Ether, ethyl phenyl-, A Phenoxyethane, 1-Ethoxybenzene, Ethoxybenzene; Ethyl phenyl ether; NSC 406706; Phenetol; Phenoxyethane; Phenyl ethyl ether, HSDB 112, EINECS 203-139-7, UNII-RB8LU2C57F, NSC 406706, aphenoxyethane, ethoxy-benzene, Phenylcthylether, AI3-05616, Ethoxybenzene, 99%, PHENETOLE [MI], PHENETOLE [HSDB], SCHEMBL932, SCHEMBL933, EC 203-139-7, WLN: 2OR, SCHEMBL18492, SCHEMBL21151, SCHEMBL49802, SCHEMBL128508, SCHEMBL526347, CHEMBL499585, orb1306896, SCHEMBL1177660, SCHEMBL1374744, SCHEMBL3185030, SCHEMBL5584069, SCHEMBL5584447, SCHEMBL6719289, SCHEMBL8728092, SCHEMBL8729232, SCHEMBL19020086, SCHEMBL22734442, NSC406706, STL282470, AKOS000120160, FP16118, PB47848, LS-13425, CS-0017190, E0043, NS00002877, EN300-16115, D78866, F051203, Q419340, F1908-0060, InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H
Theoretical properties:
molecular_formula: C8H10O
molecular_weight: 122.16 g/mol
exact_mass: 122.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: OILY LIQ
color: OILY LIQ
odor: DISTINCTIVE ODOR
boiling_point: 171-173 °C
melting_point: -30.0 °C
density: 0.967 @ 20 °C/4 °C
solubility: SOL IN ETHANOL, ETHER, CARBON TETRACHLORIDE
flash_point: 145 °F (63 °C)OC
vapor_pressure: 1.53 [mmHg]
Descriptions:
pubchem: Phenetole is an aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group.
chebi: An aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group.
chembl: PHENETOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl phenyl ether (or phenetole) is an organic compound that belongs to a class of compounds called ethers. Ethyl phenyl ether has the same properties as some other ethers, such as volatility, explosive vapors, and the ability to form peroxides. It will dissolve in less polar solvents such as ethanol or diethyl ether, but not in polar solvents such as water.
Compound: derrubone
SMILES: O=c1c2c(O)c(c(O)cc2occ1-c3cc4OCOc4cc3)CC=C(C)C
InChIKey: FTBGFGQPUMCUSC-UHFFFAOYSA-N
Synonyms: derrubone, EVN8G9T8C6, 22044-58-2, 5,7-Dihydroxy-3',4'-methylenedioxy-6-prenylisoflavone, RefChem:132091, UNII-EVN8G9T8C6, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one, Isoflavone, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-3',4'-(methylenedioxy)-, 3-(1,3-Benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)- (, KBio2_007443, Spectrum_001813, Spectrum2_000048, Spectrum3_000230, Spectrum4_000946, Spectrum5_001728, BSPBio_001879, KBioGR_001532, KBioSS_002309, SPECTRUM201650, SPBio_000175, CHEMBL412010, orb2813871, SCHEMBL24075574, SCHEMBL29702083, SCHEMBL29929616, KBio2_002307, KBio2_004875, KBio3_001379, CHEBI:107656, DTXSID601027239, BDBM50477802, CCG-40042, LMPK12050239, SDCCGMLS-0066443.P001, NCGC00095513-01, NCGC00095513-02, NCGC00178932-01, SR-05000002621, Q5263162, SR-05000002621-1, BRD-K59272984-001-02-6, 3-(1,3-Benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C21H18O6
molecular_weight: 366.4 g/mol
exact_mass: 366.11033829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 85.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-1-benzopyran-4-one is a member of isoflavanones.
chembl: DERRUBONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Derrubone is a prenylated isoflavone, a type of flavonoid. It was originally isolated from the Indian tree Derris robusta. Recent research indicates that it acts as an inhibitor of Hsp90 to its function as a chaperone protein.
Compound: Katanosin
SMILES: O=C1OC(c2ccccc2)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(NC(C(NCC(NC(C(NC1CO)=O)C(O)C(=O)N)=O)=O)C(O)C)=O)C(CC)C)CCCN=C(N)N)CC(C)C)C(O)C(C)C
InChIKey: KQMKBWMQSNKASI-UHFFFAOYSA-N
Synonyms: Katanosin, SCHEMBL29711780, GTPL10970, TEA37447, Q910540
Theoretical properties:
molecular_formula: C58H97N15O17
molecular_weight: 1276.5 g/mol
exact_mass: 1275.71868669 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 18
hydrogen_bond_acceptor_count: 19
rotatable_bond_count: 23
heavy_atom_count: 90
topological_polar_surface_area: 532 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Katanosins are a group of antibiotics (also known as lysobactins). They are natural products with strong antibacterial potency. So far,  katanosin A and katanosin B (lysobactin) have been described.
Compound: BM 06002
SMILES: O=C1N=C(N)C2N1C2
InChIKey: BIXBBIPTYBJTRY-UHFFFAOYSA-N
Synonyms: BM 06002, Ceruloplasmin human, Imexon [INN], Imexon [USAN:INN], Imexonum [INN-Latin], IMEXON [USAN], IMEXON [WHO-DD], IMEXON [MART.], UNII-8F63U28T2V, BIXBBIPTYBJTRY-UHFFFAOYSA-N, GLXC-05149, JAA03137, EINECS 261-838-2, CS-6825, NSC 313425, DA-54278, HY-15385, Q6003924, (5rs)-4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one, 1,3-DIAZABICYCLO(3.1.0)HEX-3-EN-2-ONE, 4-AMINO-
Theoretical properties:
molecular_formula: C4H5N3O
molecular_weight: 111.10 g/mol
exact_mass: 111.043261792 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 56 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: IMEXON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: l-Arctigenin
SMILES: O=C1OCC(C1Cc2cc(OC)c(O)cc2)Cc3cc(OC)c(OC)cc3
InChIKey: NQWVSMVXKMHKTF-UHFFFAOYSA-N
Synonyms: l-Arctigenin, 4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one, NSC659370, ARCTIGENIN,(L), SCHEMBL381821, CHEMBL1966556, SCHEMBL29929562, NQWVSMVXKMHKTF-UHFFFAOYSA-N, NSC24871, NSC-24871, AKOS015960491, 2(3H)-Furanone,4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-,(3R,4R), AC-11096, NCI60_001985, 4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone, 4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone #, Dihydrofuran-2-one, 4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)-
Theoretical properties:
molecular_formula: C21H24O6
molecular_weight: 372.4 g/mol
exact_mass: 372.15728848 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 74.2 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: Arctigenin is a lignan found in certain plants of the Asteraceae, including the greater burdock (Arctium lappa) and Saussurea heteromalla. It has shown antiviral and anticancer effects in vitro. It is the aglycone of arctiin.
The use of arctigenin has been shown to be effective in a mouse model of Japanese encephalitis.
It has been found to act as an agonist of adiponectin receptor 1 (AdipoR1).
Compound: ATAMESTANE
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@](C(=O)CC4)(C)CC3)CC2)(C)C(=C1)C
InChIKey: PEPMWUSGRKINHX-TXTPUJOMSA-N
Synonyms: ATAMESTANE, 96301-34-7, Atamestano, Atamestanum, 1-Methylandrosta-1,4-diene-3,17-dione, SH-489, Androsta-1,4-diene-3,17-dione, 1-methyl-, 62GA3K28B6, 1-methyl-1,4-androstadiene-3,17-dione, DTXSID30869268, SH489, RefChem:115401, DTXCID901519069, (1S,2S,10R,11S,15S)-2,3,15-trimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-3,6-diene-5,14-dione, Atamestane [INN], Atamestanum [Latin], Atamestano [Spanish], CCRIS 6528, UNII-62GA3K28B6, (8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione, Biomed-777, ATAMESTANE [WHO-DD], SCHEMBL59128, CHEMBL2105987, PEPMWUSGRKINHX-TXTPUJOMSA-N, DB12194, (8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione, 1-Methyl-androsta-1,4-diene-3,17-dione, 1-Methyl-androsta-1,4 -diene-3,17-dione, CS-0007167, NS00069848, Q4812727
Theoretical properties:
molecular_formula: C20H26O2
molecular_weight: 298.4 g/mol
exact_mass: 298.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ATAMESTANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Atamestane (developmental code name SH-489), also known as metandroden, as well as 1-methylandrosta-1,4-diene-3,17-dione, is a steroidal aromatase inhibitor that was studied in the treatment of cancer. It blocks the production of estrogen in the body. The drug is selective, competitive, and irreversible in its inhibition of aromatase.