JAZL/ChemGist-CHON huggingface dataset:
Compound: SPIROTRYPROSTATIN B
SMILES: O=C1N2[C@H](C(=O)N3C1=C[C@@]4(C(=O)Nc5c4cccc5)[C@@H]3C=C(C)C)CCC2
InChIKey: IWUYVKKHPNFWJG-WJPUGNRLSA-N
Synonyms: SPIROTRYPROSTATIN B, (3S,3'S,5'aS)-6-Methoxy-3'-(2-methylprop-1-enyl)spiro[1H-indole-3,2'-5a,6,7,8-tetrahydro-3H-dipyrrolo[1,2-c:1',3'-f]pyrazine]-2,5',10'-trione, (5S,6S,9S)-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-1H-indole]-2,2',8-trione, DTXSID901047585, (3S,3'S,5'aS)-6-methoxy-3'-(2-methylprop-1-enyl)spiro(1H-indole-3,2'-5a,6,7,8-tetrahydro-3H-dipyrrolo(1,2-c:1',3'-f)pyrazine)-2,5',10'-trione, (5S,6S,9S)-6-(2-methylprop-1-enyl)spiro(1,7-diazatricyclo(7.3.0.03,7)dodec-3-ene-5,3'-1H-indole)-2,2',8-trione, 182234-26-0, RefChem:184951, DTXCID301529212, CHEBI:210682
Theoretical properties:
molecular_formula: C21H21N3O3
molecular_weight: 363.4 g/mol
exact_mass: 363.15829154 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 27
topological_polar_surface_area: 69.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Spirotryprostatin B is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
wikipedia: Spirotryprostatin B is an indolic alkaloid found in the Aspergillus fumigatus fungus that belongs to a class of naturally occurring 2,5-diketopiperazines.[1]  Spirotryprostatin B and several other indolic alkaloids (including Spirotryprostatin A, as well as other tryprostatins and cyclotryprostatins) have been found to have anti-mitotic properties, and as such they have become of great interest as anti-cancer drugs.[2]  Because of this, the total syntheses of these compounds is a major pursuit of organic chemists, and a number of different syntheses have been published in the chemical literature.
Compound: spirotryprostatin A
SMILES: O=C1N2[C@@H](C=C(C)C)[C@]3(C(=O)Nc4c3ccc(c4)OC)C[C@H]2C(=O)N5[C@H]1CCC5
InChIKey: MQJKGSIAJNXSCM-ORGXJRBJSA-N
Synonyms: spirotryprostatin A, 182234-25-9, DTXSID501046361, (3S,3'S,5'aS,10'aS)-6-Methoxy-3'-(2-methylprop-1-enyl)spiro[1H-indole-3,2'-3,5a,6,7,8,10a-hexahydro-1H-dipyrrolo[1,2-c:1',4'-f]pyrazine]-2,5',10'-trione, (3S,5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione, (3S,3'S,5'aS,10'aS)-6-methoxy-3'-(2-methylprop-1-enyl)spiro(1H-indole-3,2'-3,5a,6,7,8,10a-hexahydro-1H-dipyrrolo(1,2-c:1',4'-f)pyrazine)-2,5',10'-trione, (3S,5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro(1,7-diazatricyclo(7.3.0.03,7)dodecane-5,3'-1H-indole)-2,2',8-trione, RefChem:184950, DTXCID201528180, CHEMBL549475, orb1680657, SCHEMBL2632404, CHEBI:197725, AKOS040763145, CS-0065268
Theoretical properties:
molecular_formula: C22H25N3O4
molecular_weight: 395.5 g/mol
exact_mass: 395.18450629 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 29
topological_polar_surface_area: 79 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Spirotryprostatin A is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
chembl: SPIROTRYPROSTATIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Spirotryprostatin A is an indolic alkaloid from the 2,5-Diketopiperazine class of natural products found in the Aspergillus fumigatus fungus.  Spirotryprostatin A and several other indolic alkaloids (including Spirotryprostatin B, as well as other tryprostatins and cyclotryprostatins) have been found to have anti-mitotic properties, and as such they have become of great interest as anti-cancer drugs. Because of this, the total syntheses of these compounds is a major pursuit of organic chemists, and a number of different syntheses have been published in the chemical literature.
One such total synthesis was published in 1999, which showed that the isopropylidene side chain was not necessary to the biological activity of the compound, leading to a number of new theorized analogues.
Compound: Xylopropamine
SMILES: NC(Cc1cc(c(C)cc1)C)C
InChIKey: ZSZUWPRERIPUBM-UHFFFAOYSA-N
Synonyms: Xylopropamine, 1-(3,4-Dimethylphenyl)-2-aminopropane, UNII-4DB10V9J2I, 4DB10V9J2I, 3,4-Dimethylamphetamine, Benzeneethanamine, alpha,3,4-trimethyl-, sulfate, Phenethylamine, .alpha.,3,4-trimethyl-, DTXSID70904041, 3,4,.alpha.-Trimethylphenethylamine, Benzeneethanamine, .alpha.,3,4-trimethyl-, BENZENEETHANAMINE, .ALPHA.,3,4-TRIMETHYL-, SULFATE, RefChem:195543, 3,4,alpha-Trimethylphenethylamine, DTXCID101331960, Phenethylamine, alpha,3,4-trimethyl-, Benzeneethanamine, alpha,3,4-trimethyl-, ZSZUWPRERIPUBM-UHFFFAOYSA-N, 1-(3,4-dimethylphenyl)propan-2-amine, 102-31-8, SCHEMBL161791, 1-(3,4-Dimethylphenyl)-2-propanamine #, Q15410169
Theoretical properties:
molecular_formula: C11H17N
molecular_weight: 163.26 g/mol
exact_mass: 163.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Xylopropamine, also known as 3,4-dimethylamphetamine (DMeA) and sold under the brand names Perhedrin and Esanin, is a stimulant drug of the phenethylamine and amphetamine families which was developed and marketed as an appetite suppressant in the 1950s.
Xylopropamine was briefly sold as the sulfate salt, but it was not widely marketed. Other related amphetamine derivatives such as 2,4-dimethylamphetamine were also investigated for the same purpose, however these drugs had negative side effects such as high blood pressure and were not very successful, mainly due to the introduction of alternative drugs like phentermine which had similar efficacy but fewer side effects.
Xylopropamine was also reported as having analgesic and anti-inflammatory effects but its side effect profile resulted in it never being further developed for these applications.
Compound: Tan 1057B
SMILES: O=C1NC(=NC[C@H]1N(C(=O)C[C@@H](N)CCCN=C(N)N)C)NC(=O)N
InChIKey: ZMWBCGMRXBPXEU-JGVFFNPUSA-N
Synonyms: Tan 1057B, TAN-1057B, 128126-45-4, DTXSID30155815, RefChem:932540, DTXCID2078306, (3S)-3-amino-N-[(5R)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide, Hexanamide, 3-amino-N-(2-((aminocarbonyl)amino)-1,4,5,6-tetrahydro-4-oxo-5-pyrimidinyl)-6-((aminoiminomethyl)amino)-N-methyl-, (R-(R*,S*))-, TAN-1057 A, SCHEMBL29511021, CHEBI:212087, Q7669302, (3S)-3-Amino-N-[(5R)-2-(carbamoylamino)-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl]-6-[(diaminomethylidene)amino]-N-methylhexanamide
Theoretical properties:
molecular_formula: C13H25N9O3
molecular_weight: 355.40 g/mol
exact_mass: 355.20803569 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 25
topological_polar_surface_area: 207 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: TAN-1057B is a peptide.
wikipedia: This is a list of exoplanets discovered in 2016. As of 2026, 2016 is the year with the most discoveries of exoplanets.
For exoplanets detected only by radial velocity, the mass value is actually a lower limit. (See Minimum mass for more information)
SMILES: O=C1O[C@@H](C(=C[C@@H](C(=O)CCCC2CC(=O)NC(C2)=O)C)C)[C@H]([C@H](O)[C@@H](OC)C=CCCC=C1)C
InChIKey: TYTDEHCAAKKYOG-PJSZUTIQSA-N
Theoretical properties:
molecular_formula: C27H39NO7
molecular_weight: 489.6 g/mol
exact_mass: 489.27265258 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 35
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: MLS003559962
SMILES: O=C1O[C@@H](C(=C[C@H]([C@H](O)[C@@H](OC)C=CCCC=C1)C)C)[C@@H](C(=O)CCCC2CC(=O)NC(C2)=O)C
InChIKey: OGYMUMAKGYYNHV-IALWSJQVSA-N
Synonyms: MLS003559962, CHEMBL2361500, SMR002227468
Theoretical properties:
molecular_formula: C27H39NO7
molecular_weight: 489.6 g/mol
exact_mass: 489.27265258 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 7
heavy_atom_count: 35
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A 14-membered macrolide which is isolated from <em>Streptomyces</em> sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: ISOVALERAMIDE
SMILES: O=C(N)CC(C)C
InChIKey: SANOUVWGPVYVAV-UHFFFAOYSA-N
Synonyms: ISOVALERAMIDE, 3-Methylbutanamide, 541-46-8, 3-Methylbutyramide, Butanamide, 3-methyl-, NFS1776, NSC-402555, 9CP4KB634M, NFS-1776, DTXSID3060249, RefChem:150100, DTXCID7041596, 208-781-1, Isopentanamide, Isovaleric amide, Isovaleric acid amide, Isovaleramide [USAN], MFCD00014807, NPS-1776, .beta.-Methylbutyramide, Isovaleramide (USAN), beta-Methylbutyramide, NPS 1776, EINECS 208-781-1, NSC 402555, BRN 1740789, UNII-9CP4KB634M, 3-methylbutaneamide, 3-methyl-butanamide, ISOVALERAMIDE [MI], SCHEMBL9641, SCHEMBL42260, SCHEMBL96592, SCHEMBL97757, SCHEMBL293116, CHEMBL171066, orb1310689, SCHEMBL3934849, SCHEMBL28333193, CHEBI:229314, HMS3264B03, HMS3652O16, HMS3885H05, Pharmakon1600-01506177, HY-B1229, BDBM50224817, EBC-50084, NSC402555, NSC760408, s4116, SBB028167, AKOS008937702, CCG-213627, CS-4876, NSC-760408, AS-14001, DB-357220, NS00032973, ST50410638, SW220069-1, C75541, D04637, AB01563345_01, AB01563345_02, EN300-1232898, F342138, Q6086595, BRD-K90069354-001-01-1, BRD-K90069354-001-02-9, BRD-K90069354-001-03-7, BRD-K90069354-001-04-5, Z33546511, F1995-0350
Theoretical properties:
molecular_formula: C5H11NO
molecular_weight: 101.15 g/mol
exact_mass: 101.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 43.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-methyl-Butanamide is a carboximidic acid.
chembl: ISOVALERAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Isovaleramide is an organic compound with the formula (CH3)2CHCH2C(O)NH2. The amide derived from isovaleric acid, it is a colourless solid.
SMILES: O=[N+]([O-])c1oc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: NIFUROXAZIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=C1[C@]2(OC2)[C@@H]3O[C@@H]3CC(=C)C=C[C@@H](C1)C(C)C
InChIKey: KVFSFBCTIZBPRK-MXYBEHONSA-N
Theoretical properties:
molecular_formula: C15H20O3
molecular_weight: 248.32 g/mol
exact_mass: 248.14124450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 42.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Orsellinic acid
SMILES: O=C(O)c1c(O)cc(O)cc1C
InChIKey: AMKYESDOVDKZKV-UHFFFAOYSA-N
Synonyms: Orsellinic acid, 2,4-Dihydroxy-6-methylbenzoic acid, 480-64-8, o-Orsellinic acid, Orsellic acid, 4,6-Dihydroxy-o-toluic acid, Orsellinate, CHEBI:32807, 11XLA0494B, DTXSID20197385, 2,4-Dihydroxy-6-methylbenzoate, RefChem:565301, DTXCID30119876, Orcinolcarboxylic acid, 2,4-dihydroxy-6-methyl-benzoic acid, MFCD00210536, Benzoic acid, 2,4-dihydroxy-6-methyl-, 2,4-Dihydroxy-6-methylbenzenecarboxylic acid, 6-Methyl-.beta.-resorcylic acid, 4,6-Dihydroxy-2-methylbenzoic acid, 2,4-Dihydroxy-6-methyl benzoic acid, 6-Methyl-beta-resorcylic acid; Orcinolcarboxylic acid, Orsellinicacid, Orsellinsaeure, UNII-11XLA0494B, Spectrum_000594, SpecPlus_000120, Spectrum2_000305, Spectrum3_001284, Spectrum4_001598, Spectrum5_000316, 6-Methyl- -resorcylic acid, BSPBio_002887, KBioGR_002216, KBioSS_001074, SPECTRUM300001, DivK1c_006216, SCHEMBL522294, SPBio_000270, CHEMBL457583, MEGxm0_000096, orb1304952, O-ORSELLINIC ACID [MI], KBio1_001160, KBio2_001074, KBio2_003642, KBio2_006210, KBio3_002107, HY-N3126, .beta.-Resorcylic acid, 6-methyl-, BBL103122, BDBM50104645, CCG-38582, EX-A16369, LMPK13010001, MFCD16661187, STL556932, AKOS000349074, AB92942, EBC-612714, FO67708, SDCCGMLS-0066472.P001, NCGC00095565-01, NCGC00095565-02, NCGC00095565-04, DA-56464, DS-17030, SY110288, CS-0023315, NS00031754, C01839, 6-Methyl--resorcylic acid; Orcinolcarboxylic acid, F075126, Q414421, SR-05000002400, SR-05000002400-1, 6X7
Theoretical properties:
molecular_formula: C8H8O4
molecular_weight: 168.15 g/mol
exact_mass: 168.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: O-orsellinic acid is a dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a metabolite, a marine metabolite and a fungal metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is a conjugate acid of an o-orsellinate.
chebi: A dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group.
chembl: ORSELLINIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Orsellinic acid, more specifically o-orsellinic acid, is a phenolic acid. It is of importance in the biochemistry of lichens, from which it can be extracted. It is a common subunit of depsides.
Compound: BUTYL NITRATE
SMILES: O=[N+](OCCCC)[O-]
InChIKey: QQHZPQUHCAKSOL-UHFFFAOYSA-N
Synonyms: BUTYL NITRATE, 928-45-0, n-BUTYL NITRATE, Nitric acid, butyl ester, UNII-00YK6AM7PG, 00YK6AM7PG, EINECS 213-172-9, n-C4H9ONO2, DTXSID70239143, RefChem:122279, DTXCID90161634, 213-172-9, QQHZPQUHCAKSOL-UHFFFAOYSA-N, n-Butylnitrate, 1-butyl nitrate, SCHEMBL326035, CHEMBL249809, SCHEMBL1041499, SCHEMBL1041500, SCHEMBL4695529, SCHEMBL10566369, MFCD00039736, AKOS006275352, AB01790, BS-29735, DB-057334, NS00039492, H55404, Q5003174
Theoretical properties:
molecular_formula: C4H9NO3
molecular_weight: 119.12 g/mol
exact_mass: 119.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 8.3 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Butyl nitrate is a colorless oil. It is often confused with butyl nitrite, which is sometimes used as a recreational inhalant.
Compound: (3S)-2-(1,2-dihydroxyethyl)oxolane-3,4-diol
SMILES: O1C([C@@H](O)C(C1)O)C(O)CO
InChIKey: JNYAEWCLZODPBN-CTQIIAAMSA-N
Synonyms: (3S)-2-(1,2-dihydroxyethyl)oxolane-3,4-diol, SCHEMBL1387, Q898810
Theoretical properties:
molecular_formula: C6H12O5
molecular_weight: 164.16 g/mol
exact_mass: 164.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL5709871
SMILES: O=C(O[C@@H]1[C@H](OC[C@H]1O)C(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChIKey: IJCWFDPJFXGQBN-BIFNRIDTSA-N
Synonyms: SCHEMBL5709871, 86595-70-2, Q1416224, [(2R,3S,4R)-2-(1,2-Dioctadecanoyloxyethyl)-4-hydroxy-oxolan-3-yl]octadecanoate
Theoretical properties:
molecular_formula: C60H114O8
molecular_weight: 963.5 g/mol
exact_mass: 962.85137059 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 56
heavy_atom_count: 68
topological_polar_surface_area: 108 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Tolpropamine
SMILES: N(CCC(c1ccc(C)cc1)c2ccccc2)(C)C
InChIKey: CINROOONPHQHPO-UHFFFAOYSA-N
Synonyms: Tolpropamine, 5632-44-0, Tolpropamina, Tolpropaminum, TBZ8909KFS, DTXSID30863584, N,N-4-Trimethyl-gamma-phenylbenzenepropanamine, RefChem:190306, D04AA12, DTXCID90812179, N,N-dimethyl-3-phenyl-3-(p-tolyl)propylamine, dimethyl(3-(4-methylphenyl)-3-phenylpropyl)amine, 227-071-2, N,N-dimethyl-3-(4-methylphenyl)-3-phenylpropan-1-amine, N,N-Dimethyl-3-phenyl-3-p-tolylpropylamine, Benzenepropanamine, N,N,4-trimethyl-.gamma.-phenyl-, Tolpropamine (INN), TOLPROPAMINE [INN], Tolpropamine [INN:BAN], UNII-TBZ8909KFS, Tolpropaminum [INN-Latin], Tolpropamina [INN-Spanish], tolpropamin, EINECS 227-071-2, TOLPROPAMINE [MI], SCHEMBL29300, TOLPROPAMINE [WHO-DD], CHEMBL2107261, CHEBI:135035, DB13305, N,N-4-trimethyl-gamma-phenylbenzenepropan, N,N-Dimethyl-3-phenyl-3-p-tolylpropamine, NS00001538, D07196, N,N-dimethyl-3-phenyl-3-(p-tolyl)propan-1-amine, Q7814615, [3-(4-Methylphenyl)-3-(2-pyridyl)propyl]dimethylamine, (+/-)-N,N-DIMETHYL-3-PHENYL-3-P-TOLYLPROPYLAMINE, N,N-Dimethyl-3-(4-methylphenyl)-3-phenyl-1-propanamine #
Theoretical properties:
molecular_formula: C18H23N
molecular_weight: 253.4 g/mol
exact_mass: 253.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tolpropamine is a diarylmethane.
chembl: TOLPROPAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tolpropamine is an antihistamine and anticholinergic used as an antipruritic.
Compound: DIMETHINDENE
SMILES: n1c(cccc1)C(C=2c3c(cccc3)CC2CCN(C)C)C
InChIKey: MVMQESMQSYOVGV-UHFFFAOYSA-N
Synonyms: DIMETHINDENE, Dimetindene, 5636-83-9, Dimethpyrindene, Forhistal, Dimetindeno, Dimetindenum, Feniallerg, N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine, 2-(1-(2-(2-Dimethylaminoethyl)inden-3-yl)ethyl)pyridine, Pyridine, 2-(1-(2-(2-(dimethylamino)ethyl)inden-3-yl)ethyl)-, 661FH77Z3P, 1H-Indene-2-ethanamine, N,N-dimethyl-3-(1-(2-pyridinyl)ethyl)-, DTXSID9022942, 1H-Indene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-, dimethyl(2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethyl)amine, 2-(1-(2-(2-(DIMETHYLAMINO)ETHYL)INDEN-3-YL)ETHYL)PYRIDINE, N,N-DIMETHYL-3-(1-(2-PYRIDINYL)ETHYL)-1H-INDENE-2-ETHANAMINE, dimethyl(2-(3-(1-(pyridin-2-yl)ethyl)-1H-inden-2-yl)ethyl)amine, N,N-dimethyl-2-(3-(1-pyridin-2-ylethyl)-1H-inden-2-yl)ethanamine, (+-)-Dimethindene, RefChem:390723, DTXCID002942, D04AA13, R06AB03, 3-(Alpha-(2'-Pyridyl)Ethyl)-2-(Beta-Dimethylaminoethyl)Indene, 227-083-8, 1H-Indene-1,3(2h)-Dione, 5,6-Dimethyl-2-Nitro-, Ion(1-), Fenistil, (+/-)-Dimethindene, Dimetindene (INN), MFCD00865676, DIMETINDENE [INN], Dimetindene [INN:BAN], Dimethpyrindene; Dimetindene; Feniallerg; Forhistal, Dimetindenum [INN-Latin], Dimetindeno [INN-Spanish], Dimethylpyrindene, N,N-dimethyl-2-[3-[1-(2-pyridyl)ethyl]-1H-inden-2-yl]ethanamine, EINECS 227-083-8, BRN 0489974, Dimetinden, Vibrocil, N,N-Dimethyl-3-(1-(2-pyridyl)ethyl)inden-2-ethylamin, UNII-661FH77Z3P, N,N-Dimethyl-N-(3-(1-(2-pyridyl)ethyl)-2-indenylethyl)amin, (+/-)-Dimetahindene, DIMETHINDENE [MI], SCHEMBL18759, DIMETINDENE [WHO-DD], 5-22-11-00123 (Beilstein Handbook Reference), CHEMBL22108, Dimethyl{2-[3-(2-pyridylethyl)inden-2-yl]ethyl}amine, orb1697418, SCHEMBL29676184, BDBM81452, GTPL10101, CHEBI:135222, CAS_91533, EBC-26486, EX-A10868, NSC_91533, AKOS015965045, DB08801, FD66783, SB82460, HY-13710, TS-08708, CS-0007739, NS00003413, D07853, EN300-312823, F97343, Q426070, BRD-A54141700-001-01-5, Z2235811601, 3-(.ALPHA.-(2'-PYRIDYL)ETHYL)-2-(.BETA.-DIMETHYLAMINOETHYL)INDENE, N,N-Dimethyl-2-(3-[1-(2-pyridinyl)ethyl]-1H-inden-2-yl)ethanamine #, N,N-Dimethyl-2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethan-1-amine
Theoretical properties:
molecular_formula: C20H24N2
molecular_weight: 292.4 g/mol
exact_mass: 292.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 16.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dimetindene is an indene.
chembl: DIMETHINDENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Dimetindene, also sold under the brand name  Fenistil, is an antihistamine/anticholinergic. It is a first generation selective H1 antagonist. Dimetindene is an atypical first generation H1 antagonist as it only minimally passes across the blood–brain barrier.
Dimetindene is also an M2 receptor antagonist.
It was patented in 1958 and came into medical use in 1960.
Compound: Bamipine
SMILES: N1(CCC(N(c2ccccc2)Cc3ccccc3)CC1)C
InChIKey: VZSXTYKGYWISGQ-UHFFFAOYSA-N
Synonyms: Bamipine, 4945-47-5, N-benzyl-1-methyl-N-phenylpiperidin-4-amine, Bamipina, Bamipinum, 4-(N-Benzyl-N-phenylamino)-1-methylpiperidine, Y6BHZ28O92, DTXSID5057751, 1-Methyl-N-phenyl-N-(phenylmethyl)-4-piperidinamine, DTXCID6031540, N-Phenyl-N-benzyl-4-amino-1-methyl-piperidine, RefChem:116415, D04AA15, R06AX01, 225-587-2, bamipin, 4-(N-Benzylanilino)-1-methylpiperidine, Piperidine, 4-(N-benzyl-N-phenylamino)-1-methyl-, Piperamine, Bamipine (INN), MFCD00797515, 4-Piperidinamine, 1-methyl-N-phenyl-N-(phenylmethyl)-, BAMIPINE [INN], Tamidrine, Bamipinum [INN-Latin], Bamipina [INN-Spanish], Bamipine [INN:BAN:DCF], EINECS 225-587-2, BRN 0252193, UNII-Y6BHZ28O92, N-Phenyl-N-benzyl-4-amino-1-methyl-piperidin [German], BAMIPINE [MI], BAMIPINE [MART.], N-Phenyl-N-benzyl-4-amino-1-methyl-piperidin, BAMIPINE [WHO-DD], SCHEMBL29626, 5-22-08-00036 (Beilstein Handbook Reference), CHEMBL520400, CHEBI:135165, Tox21_113882, AB8207, AKOS015960825, DB13489, NCGC00253769-01, AS-44879, CAS-4945-47-5, NS00004206, N-benzyl-1-methyl-N-phenyl-piperidin-4-amine, D07197, N-Benzyl-1-methyl-N-phenyl-4-piperidinamine #, Q4853502
Theoretical properties:
molecular_formula: C19H24N2
molecular_weight: 280.4 g/mol
exact_mass: 280.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bamipine is an aromatic amine.
chembl: BAMIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bamipine (trade name Soventol) is a pharmaceutical drug acting as an H1 antihistamine with anticholinergic properties. It is used as an antipruritic ointment. No oral use is known.