JAZL/ChemGist-CHON huggingface dataset:
Compound: 5-Carboxamidotryptamine
SMILES: O=C(N)c1cc2c([nH]cc2CCN)cc1
InChIKey: WKZLNEWVIAGNAW-UHFFFAOYSA-N
Synonyms: 5-Carboxamidotryptamine, 74885-09-9, 3-(2-aminoethyl)-1H-indole-5-carboxamide, 5-Carboxyamidotryptamine, 5-Carboxamide tryptamine, 1H-Indole-5-carboxamide, 3-(2-aminoethyl)-, 91H76044O0, CHEBI:48292, RefChem:102244, 5-CT, CHEMBL18840, 3-(2-azanylethyl)-1H-indole-5-carboxamide, 5-carboxamidotryptamine hydrochloride, [3H]-5-CT, 3-(2-Aminoethyl)-1H-indole-5-carboxamide Hydrochloride; 5-CT, 3-(2-Aminoethyl-1H-indole-5-carboxamide, DTXSID60996379, WKZLNEWVIAGNAW-UHFFFAOYSA-N, UNII-91H76044O0, 8K3, NCGC00024598-01, Tocris-0458, GTPL4, Lopac-C-117, Biomol-NT_000109, Lopac0_000352, [3h]-5-carboxamidotryptamine, [3H]-5-Carboxyamidotryptamine, BPBio1_001405, SCHEMBL2677791, [3H]-5-Carboxamide tryptamine, SCHEMBL29354921, BDBM21392, 3-(2-AMINO-ETHYL)-1H-INDOLE-5-CARBOXYLIC ACID AMIDE, PDSP1_000774, PDSP2_000762, AKOS027380025, CCG-204447, SDCCGSBI-0050340.P002, NCGC00015182-01, NCGC00015182-02, NCGC00015182-03, NCGC00015182-04, NCGC00015182-05, NCGC00015182-09, NCGC00024598-02, NCGC00024598-03, FA162449, PD051007, CS-0113459, 3-(2-Aminoethyl)-1H-indole-5-carboximidic acid, L000077, Q4639580, BRD-K92382976-050-01-1, BRD-K92382976-103-01-8
Theoretical properties:
molecular_formula: C11H13N3O
molecular_weight: 203.24 g/mol
exact_mass: 203.105862047 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 84.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-carboxamidotryptamine is a member of tryptamines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Carboxamidotryptamine (5-CT), also known as 5-(aminocarbonyl)tryptamine, is a tryptamine derivative closely related to the neurotransmitter serotonin.
5-CT acts as a non-selective, high-affinity full agonist at the 5-HT1A, 5-HT1B, 5-HT1D, 5-HT5A, and 5-HT7 receptors, as well as an agonist of the 5-HT2, 5-HT3, 5-HT6 receptors with lower affinity. It has negligible affinity for the 5-HT1E and 5-HT1F receptors. 5-CT binds most strongly to the 5-HT1A receptor and it was once thought to be selective for this site.
In 2018, a close derivative of 5-CT, AH-494 has been shown to function as an agonist of 5-HT7, although being more selective over 5-HT1A. Structural study indicated residue Ser5x43 might play critical roles in the selectivity of 5-CT across the serotonin receptor family.
Compound: Phenalene
SMILES: c12c3C=CCc1cccc2ccc3
InChIKey: XDJOIMJURHQYDW-UHFFFAOYSA-N
Synonyms: Phenalene, 1H-PHENALENE, 1H-Benzonaphthene, DQ27KZF2V7, 1-BENZONAPHTHENE, EINECS 205-907-7, DTXSID5075369, CHEBI:33082, RefChem:172585, DTXCID1036256, XDJOIMJURHQYDW-UHFFFAOYSA-N, 203-80-5, Perinaphthene, Peri-Naphthindene, UNII-DQ27KZF2V7, SCHEMBL7712, SCHEMBL127785, SCHEMBL129422, SCHEMBL129655, SCHEMBL130137, SCHEMBL131263, SCHEMBL132226, SCHEMBL249540, orb1910136, SCHEMBL1290066, SCHEMBL1316487, SCHEMBL1316489, SCHEMBL1664200, SCHEMBL2158950, SCHEMBL3511272, SCHEMBL6917860, SCHEMBL8508431, SCHEMBL16820850, SCHEMBL17026749, SCHEMBL29376031, SCHEMBL29555130, EX-A9571, NS00041303, G65272, Q1919807
Theoretical properties:
molecular_formula: C13H10
molecular_weight: 166.22 g/mol
exact_mass: 166.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 13
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phenalene is an ortho- and peri-fused polycyclic arene and an ortho- and peri-fused tricyclic hydrocarbon.
wikipedia: 1H-Phenalene, often called simply phenalene is a polycyclic aromatic hydrocarbon (PAH).  Like many PAHs, it is an atmospheric pollutant formed during the combustion of fossil fuels. It is the parent compound for the phosphorus-containing phosphaphenalenes.
The name was proposed by German chemists in 1922 as a contraction of periphenonaphthalene.
It has been discovered in interstellar space in the Taurus Molecular cloud (TMC-1) as part of the QUIJOTE survey.
SMILES: O=C(OC1C(CC2C3=CCC4C5(C(C(C(OC6OC(C(=O)O)C(OC7OC(C(O)C(C7O)O)CO)C(C6OC8OC(C(O)C(C8O)O)CO)O)CC5)(CO)C)CCC4(C3(C)CC(C2(C1OC(=O)C)CO)O)C)C)(C)C)/C(=C/C)/C
InChIKey: AXNVHPCVMSNXNP-AUEPDCJTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Mellitic trianhydride
SMILES: O=c1oc(=O)c2c1c3c(=O)oc(c3c4c2c(=O)oc4=O)=O
InChIKey: NNYHMCFMPHPHOQ-UHFFFAOYSA-N
Synonyms: Mellitic trianhydride, benzo[1,2-c:3,4-c':5,6-c'']trifuran-1,3,4,6,7,9-hexone, Benzo(1,2-c:3,4-c':5,6-c'')trifuran-1,3,4,6,7,9-hexone, RefChem:810898, 962-638-4, 4253-24-1, Benzenehexacarboxylic trianhydride, Mellitic anhydride, MFCD07783306, NSC 80679, 4,9,14-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),7(11)-triene-3,5,8,10,13,15-hexone, Benzo[1,2-c:3,4-c':5,6-c'']trifuran-1,3,4,6,7,9-hexaone, mellitic acid trianhydride, benzene-1,2:3,4:5,6-hexacarboxylic trianhyride, SCHEMBL11846290, SCHEMBL29519655, DTXSID40292184, NSC80679, NSC-80679, STL453694, SY253567, CS-0170650, G90066, Q420390, 4,9,14-trioxatetracyclo[10.3.0.0?,?.0?,??]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone, 5069-95-4, Benzo[1,2-c:3,4-c inverted exclamation mark :5,6-c inverted exclamation mark  inverted exclamation mark ]trifuran-1,3,4,6,7,9-hexaone, Benzo[1,2-c:3,4-c inverted exclamation marka:5,6-c inverted exclamation marka inverted exclamation marka]trifuran-1,3,4,6,7,9-hexone
Theoretical properties:
molecular_formula: C12O9
molecular_weight: 288.12 g/mol
exact_mass: 287.95423157 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Mellitic anhydride, the anhydride of mellitic acid, is an organic compound with the formula C12O9.
Containing no other elements (e.g., hydrogen) besides carbon and oxygen, mellitic anhydride is an oxide of carbon  (oxocarbon), and, along with CO2, CO, and C3O2, is one of the only four that are reasonably stable under standard conditions.  It is a white sublimable solid, apparently obtained by Justus Liebig and Friedrich Wöhler in 1830 in their study of mellite ("honey stone") and has the empirical formula C4O3. The substance was properly characterized in 1913 by H. Meyer and K. Steiner. It retains the aromatic character of the benzene ring.
Compound: Pempidine
SMILES: N1(C(CCCC1(C)C)(C)C)C
InChIKey: XULIXFLCVXWHRF-UHFFFAOYSA-N
Synonyms: Pempidine, 1,2,2,6,6-Pentamethylpiperidine, 79-55-0, Pyrilene, Perolysen, Tenormal, PIPERIDINE, 1,2,2,6,6-PENTAMETHYL-, Pempidina, Pempidinum, M+B 4486, N5I18JI9D6, DTXSID7046962, NSC-758448, RefChem:170733, pirilenum (for the tosilate), DTXCID5026962, 201-211-2, MFCD00006493, 1,2,2,6,6-Pentamethyl-piperidine, N-Methyl-2,2,6,6-Tetramethylpiperidine, Pempidina [DCIT], Pempidine [INN:BAN], Pempidinum [INN-Latin], EINECS 201-211-2, UNII-N5I18JI9D6, 2,2,6,6,N-Pentamethylpiperidine; M&B 4486; N,2,2,6,6-Pentamethylpiperidine; N-Methyl-2,2,6,6-tetramethylpiperidine; Pempidine; Pyrilene, PEMPIDINE [INN], PEMPIDINE [MI], PEMPIDINE [WHO-DD], MLS004734620, SCHEMBL217663, SCHEMBL588998, orb1710727, SCHEMBL3971301, SCHEMBL4142846, SCHEMBL4798468, CHEMBL1617409, SCHEMBL10473055, SCHEMBL29824530, CHEBI:94718, XULIXFLCVXWHRF-UHFFFAOYSA-, HMS3886G20, HY-B1382, 1,2,2,6,6-penta-methylpiperidine, BBL102663, s5725, STL556467, AKOS005259835, CCG-205020, CS-4858, NSC 758448, NCGC00178703-01, NCGC00178703-02, DS-15962, M&B 4486, SMR001550603, SY106910, 1,2,2,6,6-Pentamethylpiperidine, 97%, SBI-0050913.P003, DB-056374, AB00053781, NS00020234, ST50824522, D78083, AB00053781_08, F237038, Q1438667, BRD-K71075093-001-01-7, BRD-K71075093-045-14-7, Pempidine, Pempidine (1,2,2,6,6-pentamethylpiperidine), piperidine, 1,2,2,6,6-pentamethyl-, monohydrochloride, 1,2,2,6,6-Pentamethylpiperidine, purum, >=99.0% (GC), InChI=1/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3
Theoretical properties:
molecular_formula: C10H21N
molecular_weight: 155.28 g/mol
exact_mass: 155.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2,2,6,6-pentamethylpiperidine is a member of piperidines.
chembl: PEMPIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pempidine is a nicotinic antagonist drug, first reported in 1958 by two research groups working independently, and introduced as an oral treatment for hypertension.
Compound: Bmim
SMILES: [n+]1(cn(C)cc1)CCCC
InChIKey: IQQRAVYLUAZUGX-UHFFFAOYSA-N
Synonyms: Bmim, 1-butyl-3-methyl-1H-imidazol-3-ium, Butylmethylimidazolium, C4mim, 1-Butyl-3-methylimidazolium, 1-Methyl-3-butylimidazolium, 3-Butyl-1-methylimidazolium, 80432-08-2, 1H-Imidazolium, 3-butyl-1-methyl-, 02N2G4U2OV, CHEBI:61333, Pbmim compound, C4MIM compound, RefChem:907532, 1-butyl-3-methylimidazol-3-ium, Butylmethylimidazolium [MI], UNII-02N2G4U2OV, [bmim], [C4mim], N-butyl-N'-methylimidazolium, BM0, 3-Butyl-1-methyl-1H-imidazol-3-ium, SCHEMBL34968, SCHEMBL34969, 1-butyl-3-methyl-imidazolium, CHEMBL1198608, DTXSID6047238, STL185698, AKOS025264493, NCGC00166274-01, NCGC00166274-02, NCGC00166274-03, NCGC00166274-04, NS00073860, Q5008232
Theoretical properties:
molecular_formula: C8H15N2+
molecular_weight: 139.22 g/mol
exact_mass: 139.123523487 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 8.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-butyl-3-methylimidazolium is a 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is butyl.
chebi: A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is butyl.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Butyl-3-methylimidazolium hexafluorophosphate, also known as BMIM-PF6, is a viscous, colourless, hydrophobic and non-water-soluble ionic liquid with a melting point of −8 °C. Together with 1-butyl-3-methylimidazolium tetrafluoroborate, BMIM-BF4, it is one of the most widely studied ionic liquids. It is known to very slowly decompose in the presence of water.
Compound: REMACEMIDE
SMILES: O=C(NC(c1ccccc1)(Cc2ccccc2)C)CN
InChIKey: YSGASDXSLKIKOD-UHFFFAOYSA-N
Synonyms: REMACEMIDE, 128298-28-2, 2-amino-N-(1,2-diphenylpropan-2-yl)acetamide, PR-934-423, FPL-12944AA, 2-amino-N-(1-methyl-1,2-diphenylethyl)acetamide, AR-R-12924, EH6763C1IC, FPL-12924, PR-934423A, DTXSID6048250, RefChem:879225, DTXCID7028225, Ramacemide, Remacemide [INN], Remacemida, FPL 12924, 118754-12-4, PR 934-423, 135252-01-6, Remacemide, (+)-, Remacemide, (-)-, (+)-2-Amino-N-(1-methyl-1,2-diphenylethyl)acetamide, SVE7VVM49X, Y65K7HQ8FU, Acetamide, 2-amino-N-(1-methyl-1,2-diphenylethyl)-, (+)-, Acetamide, 2-amino-N-(1-methyl-1,2-diphenylethyl)-, (-)-, N-(1,2-diphenylpropan-2-yl)glycinamide, Remacemidum, N-(1-Methyl-1,2-diphenylethyl)glycinamide, Remacemidum [INN-Latin], 118754-14-6, Remacemida [INN-Spanish], FPL 14144, FPL 14145, PR1032-646, PR 1032-644, UNII-EH6763C1IC, (-)-2-Amino-N-(1-methyl-1,2-diphenylethyl)acetamide, (+-)-2-Amino-N-(1-methyl-1,2-diphenylethyl)acetamide, (+/-)-2-Amino-N-(1-methyl-1,2-diphenylethyl)acetamide, REMACEMIDE [MI], UNII-SVE7VVM49X, (.+/-.)-Remacemide, UNII-Y65K7HQ8FU, REMACEMIDE [WHO-DD], (+/-)-REMACEMIDE, CHEMBL25843, SCHEMBL151148, orb1737525, CHEBI:91654, YSGASDXSLKIKOD-UHFFFAOYSA-N, DTXSID601030460, Acetamide, 2-amino-N-(1-methyl-1,2-diphenylethyl)-, (+-)-, FPL-14144, FPL-14145, STL371204, AKOS025247578, AR-R 12924, DB06458, DA-12969, PR-1032-644, PR-1032-646, 2-amino-n-(1,2-diphenyl-1-methylethyl)acetamide, Q7311505, Acetamide, 2-amino-N-(1-methyl-1,2-diphenylethyl)-, BRD-A36074203-003-03-5, BRD-A36074203-003-07-6, 2-AMINO-N-(1,2-DI(PHENYL)PROPAN-2-YL)ACETAMIDE, ACETAMIDE, 2-AMINO-N-(1-METHYL-1,2-DIPHENYLETHYL)-, (+/-)-
Theoretical properties:
molecular_formula: C17H20N2O
molecular_weight: 268.35 g/mol
exact_mass: 268.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-amino-N-(1,2-diphenylpropan-2-yl)acetamide is a stilbenoid.
chembl: REMACEMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Remacemide is a drug which acts as a low-affinity NMDA antagonist with sodium channel blocking properties.  It has been studied for the treatment of acute ischemic stroke, epilepsy, Huntington's disease, and Parkinson's disease.
Because remacemide has only a modest effect on seizure frequency and causes dizziness, it is no longer believed that remacemide will be an effective treatment for epilepsy. Although no such statement has been made about remacemide's potential for treating stroke, Huntington's, or Parkinson's, remacemide is no longer being developed for these conditions.
Remacemide is also known as remacemide hydrochloride, (±)-2-amino-N-(1-methyl-1,2-diphenylethyl)-acetamide hydrochloride, or FPL 12924AA.
SMILES: O=C1Nc2ccccc2[C@]13[C@H]4N(C[C@H](CC)[C@H](C4)/C(/C(=O)OC)=C\OC)CC3
InChIKey: DAXYUDFNWXHGBE-KAXDATADSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: RHYNCHOPHYLLINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: AKOS015967236
SMILES: N(CCC[C@@]1(c2ccccc2)[C@]3(C(C)(C)[C@@H](C1)CC3)C)(C)C
InChIKey: NTGJQFUKCCRUPP-HMXCVIKNSA-N
Synonyms: AKOS015967236
Theoretical properties:
molecular_formula: C21H33N
molecular_weight: 299.5 g/mol
exact_mass: 299.261300057 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Binospirone
SMILES: O=C1N(C(=O)CC2(C1)CCCC2)CCNCC3Oc4c(cccc4)OC3
InChIKey: BVMYCHKQPGEOSI-UHFFFAOYSA-N
Synonyms: Binospirone, 102908-59-8, binospirona, T3M5D109V5, DTXSID50861284, 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione, binospironum, 8-(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl)-8-azaspiro(4.5)decane-7,9-dione, RefChem:119838, DTXCID30197275, Binospirone [INN], UNII-T3M5D109V5, 8-(2-(((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)amino)ethyl)-8-azaspiro[4.5]decane-7,9-dione, NCGC00024574-02, Biomol-NT_000113, SCHEMBL244369, BPBio1_000045, orb2276851, CHEMBL1487115, SCHEMBL29822565, BDBM82518, CHEBI:91740, MDL 73005 EF, HMS3742G03, PDSP1_000562, PDSP2_000560, 8-(2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino}ethyl)-8-azaspiro[4.5]decane-7,9-dione, CAS_124756-23-6, CS-0473719, L002036, Q4914499, BRD-A50764878-001-01-4, BRD-A50764878-003-01-0, BRD-A50764878-003-02-8, (+/-)-N-(2-((1,4-BENZODIOXAN-2-YLMETHYL)AMINO)ETHYL)-1,1-CYCLOPENTANEDIACETIMIDE, 8-AZASPIRO(4.5)DECANE-7,9-DIONE, 8-(2-(((2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)METHYL)AMINO)ETHYL)-, (+/-)-
Theoretical properties:
molecular_formula: C20H26N2O4
molecular_weight: 358.4 g/mol
exact_mass: 358.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 67.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione is an azaspiro compound.
chembl: BINOSPIRONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Binospirone (MDL-73,005-EF) is a drug which acts as a partial agonist at 5-HT1A somatodendritic autoreceptors but as an antagonist at postsynaptic 5-HT1A receptors. It has anxiolytic effects.
Compound: Tilisolol
SMILES: O=c1n(cc(OCC(O)CNC(C)(C)C)c2c1cccc2)C
InChIKey: TWVUMMQUXMYOOH-UHFFFAOYSA-N
Synonyms: Tilisolol, 85136-71-6, Tilisololum, QUF41MF56G, DTXSID0043846, 4-(3(tert-butylamino)-2-hydroxypropoxy)-N-methylisocarbostyril, 1(2H)-Isoquinolinone, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-2-methyl-, RefChem:190015, DTXCID8023846, Tilisolol [INN], 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one, Tilisolol (INN), Tilisololum [Latin], UNII-QUF41MF56G, TILISOLOL [MI], 4-(3-tert-Butylamino-2-hydroxypropoxy)-2-methyl-1-isoquinolinone, TILISOLOL [WHO-DD], SCHEMBL49651, CHEMBL1742457, CHEBI:135291, KDA13671, (+-)-4-(3-(tert-Butylamino)-2-hydroxypropoxy)-2-methylisocarbostyril, AKOS025311458, NCGC00538146-01, DB-315753, NS00125536, D08598, L004336, Q7802167, 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1(2H)-one
Theoretical properties:
molecular_formula: C17H24N2O3
molecular_weight: 304.4 g/mol
exact_mass: 304.17869263 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 61.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tilisolol is a member of isoquinolines.
chembl: TILISOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tilisolol (INN, trade name Selecal) is a beta blocker.
SMILES: O=C(c1c(OCC(=O)O)cc(OCC=C(C)C)cc1)/C=C/c2ccc(OCC=C(C)C)cc2
InChIKey: GFWRVVCDTLRWPK-KPKJPENVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of chalcones that is benzene in which the hydrogens at positions 1,2 and 5 are replaced by carboxymethoxy, (1<i>E</i>)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-oxoprop-1-en-3-yl, and (3-methylbut-2-en-1-yl)oxy groups, respectively. It is a gastrointestinal drug currently used for treatment of gastritis and gastric ulcers in Japan and South Korea.
chembl: SOFALCONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Neramexane
SMILES: NC1(CC(CC(C1)(C)C)(C)C)C
InChIKey: OGZQTTHDGQBLBT-UHFFFAOYSA-N
Synonyms: Neramexane, 219810-59-0, 1,3,3,5,5-pentamethylcyclohexan-1-amine, 1,3,3,5,5-Pentamethylcyclohexanamine, neramexano, MRZ 2-579, 856DX0KJ84, Cyclohexanamine, 1,3,3,5,5-pentamethyl-, DTXSID40176399, MRZ-2579, MRZ 2 579, NERAMEXANUM, RefChem:165488, DTXCID5098890, 606-881-3, Neramexane [INN], NERAMEXANE HYDROCHLORIDE, Neramexane HCl, Neramexane Free Base, NERAMEXANE [WHO-DD], SCHEMBL466073, UNII-856DX0KJ84, orb1739666, CHEMBL2110954, OGZQTTHDGQBLBT-UHFFFAOYSA-N, EBC-46161, AKOS006328361, DB04926, FN35074, 1-amino-1,3,3,5,5-pentamethylcyclohexane, DB-111029, CS-0173539, NS00027008, 1,3,3,5,5-Pentamethylcyclohexan-1-amine HCl, EN300-298364, G83789, Q6995889
Theoretical properties:
molecular_formula: C11H23N
molecular_weight: 169.31 g/mol
exact_mass: 169.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NERAMEXANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Neramexane is a drug related to memantine, which acts as an NMDA antagonist and has neuroprotective effects. It is being developed for various possible applications, including treatment of tinnitus, Alzheimer's disease, drug addiction and as an analgesic. Animal studies have also suggested antidepressant and nootropic actions so that this drug may be used for a wide range of potential applications. It also acts as a nicotinic acetylcholine receptor antagonist.
A clinical trial found that doses of 50 mg and above safely improved tinnitus scores over 16 weeks.
Compound: N-Formylpiperidine
SMILES: O=CN1CCCCC1
InChIKey: FEWLNYSYJNLUOO-UHFFFAOYSA-N
Synonyms: N-Formylpiperidine, 2591-86-8, piperidine-1-carbaldehyde, 1-Piperidinecarboxaldehyde, Formylpiperidine, Piperidinoformamide, PIPERIDINE, 1-FORMYL-, ZIQ29H6CZG, DTXSID8043941, NSC-1066, NSC-404158, DTXCID6023941, RefChem:830052, 219-986-0, 1-Formylpiperidine, N-Formylpiperidin, 1-Piperidinecarbaldehyde, Piperidine-N-carbaldehyde, Piperidine-1-carboxaldehyde, N-Piperidinecarboxaldehyde, N-Formylpiperidin [German], 1-formyl-piperidine, N-Carbaldehyde piperidine, MFCD00006483, WLN: T6NTJ AVH, N-Formylpiperidin (german), FPI, N-Formyl piperdine, 1-Formyl piperidine, NSC 1066, EINECS 219-986-0, UNII-ZIQ29H6CZG, NSC 404158, AI3-15238, n-formylpiperdine, Formyl piperidine, N- formylpiperidine, N-formyl piperidine, N-formyl-piperidine, piperidinecarbaldehyde, FORMYLPIPERIDIDE, piperidinecarboxaldehyde, 1-Formylpiperidine, 99%, 1-Piperidinecarbaldehyde #, SCHEMBL2637, SCHEMBL2638, SCHEMBL295019, SCHEMBL1208064, SCHEMBL1208195, SCHEMBL1521924, SCHEMBL7285604, CHEMBL1232817, NSC1066, CHEBI:193610, Tox21_302107, EBC-47391, NSC404158, SBB004316, AKOS000297086, CS-W016610, DB04113, MSK161437-100A, SB42936, MSK161437-1000A, NCGC00255934-01, PS-11953, CAS-2591-86-8, DB-004071, F0234, NS00003291, D77795, EN300-133690, F208647, Q6951369, N-Formylpiperidine Solution in Acetonitrile, 100ug/mL, F1984-0370, N-Formylpiperidine Solution in Acetonitrile, 1000ug/mL, Z1255415437, InChI=1/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H
Theoretical properties:
molecular_formula: C6H11NO
molecular_weight: 113.16 g/mol
exact_mass: 113.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: -30.8 °C
Descriptions:
pubchem: 1-Piperidinecarboxaldehyde is a member of piperidines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Formylpiperidine is an organic compound with the formula C6H11NO. It is the amide of formic acid and piperidine. It can be used as a polar aprotic solvent, with better hydrocarbon solubility than other amide solvents such as dimethylformamide (DMF). It has also been used to transfer the formyl group to a Grignard reagent:

PhCH2CH2MgCl + C6H11NO → PhCH2CH2CHO
In some formylation reaction of alkyllithium compounds, N-formylpiperidine gives higher yields than the DMF.