JAZL/ChemGist-CHON huggingface dataset:
Compound: Rapastinel
SMILES: O=C(N1[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CCC1)[C@H]2N(C(=O)[C@@H](N)[C@H](O)C)CCC2
InChIKey: GIBQQARAXHVEGD-BSOLPCOYSA-N
Synonyms: Rapastinel, 117928-94-6, TPPT-amide, GLYX-13, Rapastinelum, GLYX-13 peptide, L-Threoninamide, L-threonyl-L-prolyl-L-prolyl-, 6A1X56B95E, DTXSID501030481, RefChem:178642, DTXCID001515565, (2S,3R)-2-(((2S)-1-((2S)-1-((2S,3R)-2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl)pyrrolidin-2-yl)formamido)-3-hydroxybutanamide, GLYX 13, GLYX13, (S)-N-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)-1-((S)-1-((2S,3R)-2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide, (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide, UNII-6A1X56B95E, MFCD20527320, Rapastinel [USAN:INN], GLYX13;Rapastinel, RAPASTINEL [INN], RAPASTINEL [USAN], Rapastinel (GLYX-13), Rapastinel(GLYX-13)?, RAPASTINEL [WHO-DD], orb1695663, SCHEMBL1668190, CHEMBL3544917, EX-A794, GIBQQARAXHVEGD-BSOLPCOYSA-N, C18H31N5O6, MFCD12912477, s6907, AKOS024457610, CS-5507, DB11801, NCGC00485669-01, AC-32874, AS-55920, HY-16728, NS00072942, L-THREONYL-L-PROLYL-L-PROLYL-L-THREONINAMIDE, Q5513673, BRD-K02206208-001-01-4, (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]pyrrolidine-2-carboxamide
Theoretical properties:
molecular_formula: C18H31N5O6
molecular_weight: 413.5 g/mol
exact_mass: 413.22743373 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 7
heavy_atom_count: 29
topological_polar_surface_area: 179 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: RAPASTINEL is a protein listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Rapastinel (INNTooltip International Nonproprietary Name) (former developmental code name GLYX-13) is a novel antidepressant that was under development by Allergan (previously Naurex) as an adjunctive therapy for the treatment of treatment-resistant depression. It is a centrally active, intravenously administered (non-orally active) amidated tetrapeptide that acts as a novel and selective modulator of the NMDA receptor. The drug is a rapid-acting and long-lasting antidepressant as well as robust cognitive enhancer by virtue of its ability to enhance NMDA receptor-mediated signal transduction and synaptic plasticity.
Compound: 68592-15-4
SMILES: O(c1c(cc(-c2c(O)ccc(c2)CC=C)cc1)CC=C)C
InChIKey: OQFHJKZVOALSPV-UHFFFAOYSA-N
Synonyms: 68592-15-4, 4-methoxyhonokiol, 4'-O-Methylhonokiol, TUH6B83HJW, NSC-293101, DTXSID50218693, (1,1'-Biphenyl)-2-ol, 4'-methoxy-3',5-di-2-propenyl-, [1,1'-Biphenyl]-2-ol, 4'-methoxy-3',5-di-2-propenyl-, RefChem:912652, DTXCID00141184, 4-O-Methylhonokiol, 4-O-Methyl honokiol, METHYLHONOKIOL, 4'-Methoxy-3',5-di-2-propen-1-yl[1,1'-biphenyl]-2-ol, 2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol, NSC293101, 4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL, CHEMBL89700, 4'-methoxy-3',5-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2-ol, 4-allyl-2-(3-allyl-4-methoxy-phenyl)phenol, HONOKIOL MONO-METHYL ETHER, Magreth-14a, 4-methoxy honokiol, 4-methoxyl-honokiol, UNII-TUH6B83HJW, 4'-O-methylhonokiol, MH, orb1710555, SCHEMBL12391677, SCHEMBL29997213, SCHEMBL31046735, GLXC-02283, TCA59215, BDBM50295926, HY-U00450, MFCD19705288, AKOS028111321, EBC-618568, NSC 293101, AC-34332, MS-23982, 3,5'-diallyl-2'-hydroxy-4-methoxybiphenyl, 5,3''-Diallyl-4''-methoxy-biphenyl-2-ol, CS-0035406, F87297, T10153, Q4637186, [1,1'-Biphenyl]-2-ol, 4'-methoxy-3',5-di-2-propen-1-yl-, 4'-Methoxy-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2-ol, 2-(4-METHOXY-3-PROP-2-ENYL-PHENYL)-4-PROP-2-ENYL-PHENOL, 131845-16-4, 4 inverted exclamation marka-Methoxy-3 inverted exclamation marka,5-di-2-propen-1-yl[1,1 inverted exclamation marka-biphenyl]-2-ol
Theoretical properties:
molecular_formula: C19H20O2
molecular_weight: 280.4 g/mol
exact_mass: 280.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: METHYLHONOKIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-O-Methylhonokiol is a neolignan, a type of phenolic compound. It is found in the bark of Magnolia grandiflora and in M. virginiana flowers. Recent studies shows the presence of 4-O-Methylhonokiol in a few other Magnolia species such as; Magnolia officinalis, Magnolia obovata, and Magnolia garrettii. 
4-O-Methylhonokiol is a CB2 receptor ligand (Ki = 50 nM), showing inverse agonism and partial agonism via different pathways (cAMP and Ca2+), which potently inhibits osteoclastogenesis. 4-O-Methylhonokiol further attenuates memory impairment in presenilin 2 mutant mice through reduction of oxidative damage and inactivation of astrocytes and the ERK pathway. The different neuroprotective effects reported in rodent models may be mediated via CB2 receptors. 4-O-Methylhonokiol activates CB2 receptors and also inhibits the oxygenation of the major endocannabinoid 2-AG via COX-2 in a substrate-selective manner, thus leading to potential synergistic effects at CB receptors. The same study also provided data that 
4-O-methylhonokiol can readily pass the blood–brain barrier.
Compound: 2-Methylaziridine
SMILES: N1C(C)C1
InChIKey: OZDGMOYKSFPLSE-UHFFFAOYSA-N
Synonyms: 2-Methylaziridine, PROPYLENEIMINE, Aziridine, 2-methyl-, Propylenimine, 75-55-8, Methylaziridine, 1,2-Propylenimine, 2-Methylethylenimine, Methylethylenimine, Propylene imine, 1,2-Propyleneimine, 2-Methylazacyclopropane, Propilenimina, RCRA waste number P067, NSC 20655, DL-2-Methylaziridine, DTXSID8024286, ULC972Q7TZ, NSC-20655, DTXCID604286, NSC20655, 2-methylethyleneimine, Propylene imine (inhibited), RefChem:869846, 200-878-7, 2-Methyl aziridine, Propyleneimine, inhibited, Propilenimina [Spanish], CCRIS 539, HSDB 739, EINECS 200-878-7, UN1921, RCRA waste no. P067, UNII-ULC972Q7TZ, BRN 0102386, AI3-50325, 2-methylaziridine (propylenimine), 2-methyl-aziridine, EC 200-878-7, WLN: T3MTJ B1, SCHEMBL25163, PROPYLENEIMINE [HSDB], 5-20-01-00150 (Beilstein Handbook Reference), UN 1921 (Salt/Mix), SCHEMBL409272, SCHEMBL517550, SCHEMBL984049, CHEMBL3183775, CHEBI:82340, OZDGMOYKSFPLSE-UHFFFAOYSA-, 2-METHYLAZIRIDINE [IARC], 2-?Methylaziridine (Propylenimine), Tox21_202944, MFCD00005118, STL168051, 2-METHYLAZIRIDINE, (+/-)-, AKOS005366679, CAS-75-55-8, NCGC00260490-01, 2-Methylaziridine, technical grade, 90%, DB-016804, NS00003777, C19257, Q7250470, InChI=1/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3, Propyleneimine, inhibited [UN1921]  [Flammable liquid]
Theoretical properties:
molecular_formula: C3H7N
molecular_weight: 57.09 g/mol
exact_mass: 57.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 21.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, oily liquid
color: Colorless, oily liquid
odor: Odor like aliphatic amines
boiling_point: 151 to 153 °F at 760 mmHg (EPA, 1998)
melting_point: -85 °F (EPA, 1998)
density: 0.8039 to 0.807 at 77 °F (EPA, 1998)
solubility: greater than or equal to 100 mg/mL at 66 °F (NTP, 1992)
flash_point: 25 °F (EPA, 1998)
vapor_pressure: 112 mmHg at 68 °F (EPA, 1998)
Descriptions:
pubchem: 2-Methylaziridine (Propyleneimine) can cause cancer according to an independent committee of scientific and health experts.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propyleneimine (or propylene imine) is the organic compound with the formula CH3CH(NH)CH2.  It is a secondary amine and the smallest chiral aziridine (ring containing C2N).  It is a flammable colorless liquid.  Its derivatives, copolymers and oligomers, are of commercial interest.
Compound: 4-Nitropyridine N-oxide
SMILES: O=[N+]([O-])c1cc[n+]([O-])cc1
InChIKey: RXKNNAKAVAHBNK-UHFFFAOYSA-N
Synonyms: 4-Nitropyridine N-oxide, 1124-33-0, 4-Nitropyridine 1-oxide, p-Nitropyridine N-oxide, PYRIDINE, 4-NITRO-, 1-OXIDE, 4-Nitropyridine oxide, NSC-5079, NSC-130895, ULB29Z652D, Avitrol 100, EPA Pesticide Chemical Code 597300, AI3-25256, RefChem:870693, 214-395-4, 4-Nitropyridine-N-oxide, 4-Nitropyridine-1-oxide, 4-nitropyridin-1-ium-1-olate, 4-nitro-1-oxidopyridin-1-ium, MFCD00006206, DTXSID9041524, 4-nitropyridin-1-ol, NSC130895, 4-nitro-1-oxido-pyridin-1-ium, 4-Nitropyridine 1-Oxide; 4-Nitropyridine Oxide; NSC 130895; NSC 5079; p-Nitropyridine N-Oxide;, 4-nitropyridin-1-oxide, 4-nitro-pyridine N-oxide, 4-nitro-pyridine-N-oxide, 4-Nitropyridine-d4N-Oxide, WLN: T6NJ AO DNW, pyridine 1-oxide, 4-nitro-, Pyridine-1-oxide, 4-nitro-, SCHEMBL768956, pyridine, 1-oxide, 4-nitro-, SCHEMBL9513737, CHEMBL3187617, DTXCID7021524, SCHEMBL11734100, NSC5079, RXKNNAKAVAHBNK-UHFFFAOYSA-N, STR00842, Tox21_300690, BBL009979, SBB056870, STK801375, 4-Nitro-1-oxo-1lambda~5~-pyridine, AKOS000281983, AB00617, AC-5155, EBC-153088, NCGC00248141-01, NCGC00254598-01, CAS-1124-33-0, DB-000244, CS-0128813, N0410, NS00023641, ST50186515, EN300-16691, PYRIDINE, 4-NITRO-, 1-OXIDE [HSDB], 4-(Hydroxy(oxido)amino)-1lambda~5~-pyridin-1-ol, AB-323/25048155, AC-907/25014048, Q230018, Z56755636, F1905-6987, 65506-72-1
Theoretical properties:
molecular_formula: C5H4N2O3
molecular_weight: 140.10 g/mol
exact_mass: 140.02219199 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 71.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 160.5 °C
vapor_pressure: 0.000594 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Nitropyridine-N-oxide is a chemical compound, crystallizing in space group Pnma. 
It is highly toxic when consumed orally.
It is also weakly carcinogenic, requiring a pre-existing oncovirus infection to have any effect.
E. coli bacteria struggle to sense quorum in the presence of para-nitropyridine oxide, 
and the compound physically prevents P. aeruginosa from adhering to surfaces.
para-Nitropyridine oxide also forms cocrystals.  The cocrystal with mercuric chloride links together the molecular π systems, generating a large third harmonic response.  
The 1:1 cocrystal with nitrophenol also exhibits nonlinear optical effects, presumably due to strong hydrogen bonding.
Compound: Altoqualine
SMILES: O=C1O[C@H]([C@@H]2N(CCc3c2c(OC)c(OC)c(OC)c3)C)c4c1c(N)c(OCC)c(OCC)c4OCC
InChIKey: FPSZSEINEGCRIJ-IRLDBZIGSA-N
Synonyms: Altoqualine, 121029-11-6, Altoqualine [INN], 56G228IW9Q, (3S)-7-amino-4,5,6-triethoxy-3-[(1R)-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one, (3S)-7-Amino-4,5,6-triethoxy-2-methyl-1-isoquinoly)phthalide, (3S)-7-Amino-4,5,6-triethoxy-3-((1R)-1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl-1-isoquinolyl)phthalide, Altocualina, UNII-56G228IW9Q, orb1698516, SCHEMBL1814745, CHEMBL2104645, SCHEMBL29387626, DTXSID601030484, AKOS040750364, 458-L, NS00121389, Q4736958, 1(3H)-Isobenzofuranone, 7-amino-4,5,6-triethoxy-3-(1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl-1-isoquinolinyl)-, [S-(R*,S*)]-
Theoretical properties:
molecular_formula: C27H36N2O8
molecular_weight: 516.6 g/mol
exact_mass: 516.24716611 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 10
heavy_atom_count: 37
topological_polar_surface_area: 111 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ALTOQUALINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Altoqualine is an isoquinoline once studied for its potential use as an antihistamine and antiallergic, but it was never a marketed drug.  It is an inhibitor of histidine decarboxylase. It was only tested in men, not women.
Compound: 70445-33-9
SMILES: O(CC(O)CO)CC(CCCC)CC
InChIKey: NCZPCONIKBICGS-UHFFFAOYSA-N
Synonyms: 70445-33-9, Ethylhexylglycerin, Octoxyglycerin, 3-(2-ethylhexyloxy)propane-1,2-diol, 3-[(2-Ethylhexyl)oxy]-1,2-propanediol, 147D247K3P, 3-((2-ethylhexyl)oxy)-1,2-propanediol, LADY GOONG, RefChem:57651, Ethylhexylglycerin 0.5%, GZE SELF TAN ERASER, 408-080-2, 3-[2-(Ethylhexyl)oxyl]-1,2-propandiol, 3-(2-ethylhexoxy)propane-1,2-diol, 3-((2-Ethylhexyl)oxy)propane-1,2-diol, 3-(2-ethylhexyloxy)-1,2-propanediol, MFCD03790878, 3-[(2-ethylhexyl)oxy]propane-1,2-diol, 1,2-Propanediol, 3-((2-ethylhexyl)oxy)-, C11H24O3, Glycerol alpha-(2-Ethylhexyl) Ether, UNII-147D247K3P, ethyl hexyl glycerine, EC 408-080-2, SCHEMBL99276, orb2664738, DTXSID80990652, ETHYLHEXYLGLYCERIN [MART.], ETHYLHEXYLGLYCERIN [WHO-DD], 2-ethyl-1-hexyl monoglyceryl ether, AKOS030240472, DB14557, AS-63022, FE151191, SY055478, CS-0152371, E1044, NS00001816, D71207, F689668, Q5404486, 1,2-Propanediol,3-(2-ethylhexyl)oxy;2-propanediol,3-[(2-ethylhexyl)oxy]-1
Theoretical properties:
molecular_formula: C11H24O3
molecular_weight: 204.31 g/mol
exact_mass: 204.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 14
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ethylhexylglycerin, or octoxyglycerin, is a glyceryl ether that is commonly used as part of a preservative system in cosmetic preparations.
Compound: Ameltolide
SMILES: O=C(Nc1c(cccc1C)C)c2ccc(N)cc2
InChIKey: HZIWGOAXOBPQGY-UHFFFAOYSA-N
Synonyms: Ameltolide, 4-Amino-N-(2,6-dimethylphenyl)benzamide, 787-93-9, Ameltolida, Ameltolidum, LY-201116, LY 201116, F83240ZOVE, DTXSID7052860, DTXCID4031271, RefChem:556929, 804-885-1, 4-Amino-2',6'-benzoxylidide, Ameltolidum [INN-Latin], Ameltolida [INN-Spanish], LY201116, Benzamide,4-amino-N-(2,6-dimethylphenyl)-, 2',6'-BENZOXYLIDIDE, 4-AMINO-, MFCD00865288, LY 201116;ADD 75073, Ameltolide [USAN:INN:BAN], ADD 75073, ADD-75073, BRN 2734562, UNII-F83240ZOVE, Benzamide, 4-amino-N-(2,6-dimethylphenyl)-, AMELTOLIDE [INN], Ameltolide (USAN/INN), AMELTOLIDE [USAN], CHEMBL22916, SCHEMBL635392, CHEBI:6342, orb1703751, HZIWGOAXOBPQGY-UHFFFAOYSA-N, AAA78793, Tox21_113872, EBC-03721, STK360030, AKOS000136947, NCGC00253759-01, BS-36184, CAS-787-93-9, 4-amino-N-(2,6-dimethylphenyl) benzamide, HY-114705, 4-Amino-N-(2,6-dimethyl-phenyl)-benzamide, CS-0064135, NS00122134, D02892, F87563, EN300-14405055, SR-01000944824, Q4742349, SR-01000944824-1, 4-AMINO-N-(2,6-DIMETHYLPHENYL)BENZAMIDE 95%, BRD-K48173020-001-01-8, Z111686304
Theoretical properties:
molecular_formula: C15H16N2O
molecular_weight: 240.30 g/mol
exact_mass: 240.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: LY201116 is a member of benzamides.
chembl: AMELTOLIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ameltolide, a 4-aminobenzamide derivative, is an experimental anticonvulsant agent, effective at inhibiting seizures in animal models. It is non-toxic at dosing levels and no undesirable side effects are attributable to its application.
Compound: Aderbasib
SMILES: O=C(OC)N1[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)CC4(C1)CC4
InChIKey: DJXMSZSZEIKLQZ-IRXDYDNUSA-N
Synonyms: Aderbasib, 791828-58-5, INCB7839, Aderbasib [USAN:INN], V9YL6NEJ3G, Aderbasib [USAN], INCB 007839, INCB-007839, INCB007839, ADERBASIB [INN], ADERBASIB [WHO-DD], DTXSID701000327, 5-Azaspiro(2.5)octane-5-carboxylic acid, 7-((hydroxyamino)carbonyl)-6-((4-phenyl-1-piperazinyl)carbonyl)-, methyl ester, (6S,7S)-, Methyl (6S,7S)-7-((hydroxyamino)carbonyl)-6-((4-phenylpiperazin-1-yl)carbonyl)-5-azaspiro(2.5)octane-5-carboxylate, aderbasibum, methyl (6s,7s)-7-[(hydroxyamino)carbonyl]-6-[(4-phenylpiperazin-1-yl)carbonyl]-5-azaspiro[2.5]octane-5-carboxylate, RefChem:553036, DTXCID401427291, Methyl (6S,7S)-7-(Hhydroxyamino)carbonyl)-6-((4-phenylpiperazin-1-yl)carbonyl)-5-azaspiro(2.5)octane-5-carboxylate, (6S,7S)-Methyl 7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate, UNII-V9YL6NEJ3G, methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate, MFCD13195569, (6S,7S)-7-[(Hydroxyamino)carbonyl]-6-[(4-phenyl-1-piperazinyl)carbonyl]-5-azaspiro[2.5]octane-5-carboxylic Acid Methyl Ester, Methyl (6S,7S)-7-[(hydroxyamino)carbonyl]-6-[(4-phenyl-1-piperazinyl)carbonyl]-5-azaspiro[2.5]octane-5-carboxylate, C21H28N4O5, Aderbasib (USAN/INN), INCB-007839;INCB007839;INCB 007839, SCHEMBL206421, orb2695152, CHEMBL2103790, EX-A10724, AKOS016006558, INCB 00  7839, FA17224, NCGC00498399-01, AS-35272, HY-10293, SY260574, DB-336155, CS-0002535, D09320, Q4682355, (6S,7S)-METHYL7-(HYDROXYCARBAMOYL)-6-(4-PHENYLPIPERAZINE-1-CARBONYL)-5-AZASPIRO[2.5]OCTANE-5-CARBOXYLATE, Aderbasib;(6S,7S)-7-[(Hydroxyamino)carbonyl]-6-[(4-phenyl-1-piperazinyl)carbonyl]-5-azaspiro[2.5]octane-5-carboxylic acid methyl ester
Theoretical properties:
molecular_formula: C21H28N4O5
molecular_weight: 416.5 g/mol
exact_mass: 416.20597001 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ADERBASIB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Aderbasib (codenamed INCB7839) is a sheddase inhibitor that may suppress tumor cell proliferation. Acting on multiple receptor classes and subclasses, aderbasib is observed to regulate the tumor necrosis factor of cancer cells.
Aderbasib was being developed by Incyte as a potential adjunctive treatment for metastatic breast cancer. Development was halted in 2011 after positive findings from Phase II trials were contradicted by further research.
More specifically, aderbasib is an inhibitor of ADAM10 and ADAM17.
Compound: Lythranidine
SMILES: O(c1c2-c3c(O)ccc(c3)CCC(O)CC4CCCC(CC(CCc(c2)cc1)O)N4)C
InChIKey: IMHNVGKPQLKSHM-UHFFFAOYSA-N
Synonyms: Lythranidine, (+-)-Lythranidine, 70832-04-1, Lythranidine, (+-)-, DTXSID50991090, 23-Methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol, CHEBI:36284, 23-methoxy-25-azatetracyclo(18.3.1.12,6.111,15)hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol, RefChem:154820, DTXCID301418176, Q6710338
Theoretical properties:
molecular_formula: C26H35NO4
molecular_weight: 425.6 g/mol
exact_mass: 425.25660860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 31
topological_polar_surface_area: 82 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lythranidine is a piperidine alkaloid that was first isolated from the plant Lythrum anceps. It contains a 17-membered cyclophane ring.
Several laboratory syntheses have been reported.
Compound: Rotundone
SMILES: O=C1C2=C(C[C@H](C(=C)C)CC[C@@H]2C)[C@H](C1)C
InChIKey: NUWMTBMCSQWPDG-SDDRHHMPSA-N
Synonyms: Rotundone, 18374-76-0, (-)-Rotundone, Fema No. 4867, U33H52BQ0P, Guaia-1(5),11-dien-2-one, (-)-, DTXSID301030485, (3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, 3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)-, RefChem:198139, DTXCID101515568, UNII-U33H52BQ0P, Rotundone - 30%, Rotundone - 90%, SCHEMBL180456, CHEBI:191710, NUWMTBMCSQWPDG-SDDRHHMPSA-N, 3,4,5,6,7,8-Hexahydro-3alpha,8alpha-dimethyl-5alpha-(1-methylethenyl)azulene-1(2H)-one, FR165899, XR175543, Q15424773, (3s,5r,8s)-5-isopropenyl-3,8-dimethyl-3,4,5,6,7,8-hexahydro-1(2h)-azulenone
Theoretical properties:
molecular_formula: C15H22O
molecular_weight: 218.33 g/mol
exact_mass: 218.167065321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rotundone is a sesquiterpenoid.
wikipedia: Rotundone is a sesquiterpene originally discovered in the tubers of Java grass (Cyperus rotundus).  Rotundone is also present in the essential oils of black pepper, marjoram, oregano, rosemary, basil, thyme, and geranium, as well as in some Syrah wines.  It imparts a peppery aroma.
Compound: N-Methylpyridinium
SMILES: [n+]1(ccccc1)C
InChIKey: PQBAWAQIRZIWIV-UHFFFAOYSA-N
Synonyms: N-Methylpyridinium, 1-Methylpyridinium, 694-56-4, CHEBI:15761, RefChem:927273, 1-methylpyridin-1-ium, CHEMBL302326, Pyridinium, 1-methyl-, SCHEMBL27002, SCHEMBL266612, SCHEMBL267796, SCHEMBL1155751, SCHEMBL2808000, SCHEMBL9487009, DTXSID70989212, PQBAWAQIRZIWIV-UHFFFAOYSA-N, BDBM50147102, NSC807082, AKOS030239191, NSC-807082, NS00004361, C02724, AF-960/00443054, Q6824050, InChI=1/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+
Theoretical properties:
molecular_formula: C6H8N+
molecular_weight: 94.13 g/mol
exact_mass: 94.065674259 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 3.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-methylpyridinium is a member of methylpyridines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methylpyridinium is an ion with the formula C5H5NCH+3.  It is the N-methylated derivative of pyridine.  It confers no color to its salts.  The ion is classified as a quaternary ammonium ion.
Compound: Allyl phenyl ether
SMILES: O(c1ccccc1)CC=C
InChIKey: POSICDHOUBKJKP-UHFFFAOYSA-N
Synonyms: Allyl phenyl ether, 1746-13-0, Allyloxybenzene, Phenyl allyl ether, Benzene, (2-propenyloxy)-, Ether, allyl phenyl, Phenylpropenyl ether, Phenyl 2-propenyl ether, Benzene, (2-propen-1-yloxy)-, 26S07OSX4O, NSC-4746, DTXSID6061943, RefChem:110887, phenyl 2-propen-1-yl ether, DTXCID7035561, 217-125-3, (allyloxy)benzene, 3-Phenoxypropene, Allyl phenoxylate, USAF DO-23, prop-2-enoxybenzene, (2-Propenyloxy)benzene, NSC 4746, (prop-2-en-1-yloxy)benzene, MFCD00008644, allylphenyl ether, phenol allyl ether, 3-phenoxy-1-propene, (2-propenyloxy)-benzen, EINECS 217-125-3, phenyl (2-propenyl) ether, BRN 1905622, UNII-26S07OSX4O, phenylallylether, AI3-03143, phenol allyl-ether, Benzene, 2-propenyloxy-, (prop-2-enyloxy)-benzene, 2-Propen-1-yloxy-benzene, Allyl phenyl ether, 99%, WLN: 1U2OR, SCHEMBL88417, 1-PHENOXY-2-PROPENE, 4-06-00-00562 (Beilstein Handbook Reference), SCHEMBL134591, SCHEMBL482463, SCHEMBL482465, SCHEMBL910954, SCHEMBL5709101, SCHEMBL9398764, SCHEMBL9598358, SCHEMBL13158917, [(Prop-2-en-1-yl)oxy]benzene, NSC4746, 1-(2-PROPENYLOXY)BENZENE, (allyloxy)benzene; Allyl phenyl ether, AKOS002710534, CS-W013371, FA35956, DB-050490, A0234, NS00025738, Allyl phenyl ether, puriss., >=98.5% (GC), D77750, EN300-113483, F242682, Q4733437, InChI=1/C9H10O/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H
Theoretical properties:
molecular_formula: C9H10O
molecular_weight: 134.17 g/mol
exact_mass: 134.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Allyl phenyl ether is an organic compound with the formula C6H5OCH2CH=CH2. It is a colorless solid.