JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-Hydroxypentanoic acid
SMILES: O=C(O)CC(O)CC
InChIKey: REKYPYSUBKSCAT-UHFFFAOYSA-N
Synonyms: 3-Hydroxypentanoic acid, 10237-77-1, 3-hydroxyvaleric acid, beta-Hydroxyvaleric acid, 3-hydroxy-pentanoic acid, 9D6K40J6UZ, CHEBI:139272, DTXSID00864240, RefChem:94367, DTXCID40812780, 600-307-5, Pentanoic acid, 3-hydroxy-, rac-3-Hydroxypentanoic Acid, 3-hydroxy valeric acid, MFCD07778468, 3-ethyl hydroxy acrylic acid, beta-Hydroxyvalerate, 3-HYDROXYPENTANOICACID, b-Hydroxyvalerate, rac-3-Hydroxystearic Acid; rac-ss-Hydroxyoctadecanoic Acid; rac-ss-Hydroxystearic Acid, 3-hydroxy-Valerate, b-Hydroxy-n-valerate, b-Hydroxyvaleric acid, 3-Hydroxy-n-valerate, 3-hydroxy-Valeric acid, beta-Hydroxy-n-valerate, b-Hydroxy-n-valeric acid, 3-Hydroxy-n-valeric acid, beta-Hydroxy-n-valeric acid, UNII-9D6K40J6UZ, (RS)-3-hydroxyvaleric acid, SCHEMBL27643, SCHEMBL66219, SCHEMBL138718, orb1909197, SCHEMBL1537744, SCHEMBL8488074, CHEBI:89628, .BETA.-HYDROXYVALERIC ACID, LMFA01050008, AKOS011682998, EBC-616161, FH46040, (+/-)-3-HYDROXYPENTANOIC ACID, BS-14272, PD102041, HY-113004, CS-0059321, NS00014721, C14017, EN300-224741, F799884, Q2823214
Theoretical properties:
molecular_formula: C5H10O3
molecular_weight: 118.13 g/mol
exact_mass: 118.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-hydroxypentanoic acid is a short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. It is a short-chain fatty acid, a 3-hydroxy fatty acid and a ketone body. It is functionally related to a valeric acid.
wikipedia: Poly(3-hydroxybutyrate-co-3-hydroxyvalerate), commonly known as PHBV, is a polyhydroxyalkanoate-type polymer. It is biodegradable, nontoxic, biocompatible plastic produced naturally by bacteria and a good alternative for many non-biodegradable synthetic polymers. It is a thermoplastic linear aliphatic polyester.  It is obtained by the copolymerization of 3-hydroxybutanoic acid and 3-hydroxypentanoic acid. PHBV is used in speciality packaging, orthopedic devices and in controlled release of drugs. PHBV undergoes bacterial degradation in the environment.
Compound: barnidipine
SMILES: O=[N+]([O-])c1cc(ccc1)[C@@H]2C(=C(NC(=C2C(=O)OC)C)C)C(=O)O[C@@H]3CN(Cc4ccccc4)CC3
InChIKey: VXMOONUMYLCFJD-DHLKQENFSA-N
Synonyms: barnidipine, Mepirodipine, 104713-75-9, Barnidipino, Vasexten, Barnidipinum, 2VBY96ASWJ, YM-09730, RefChem:116574, C08CA12, 1-benzyl-3-pyrrolidinyl methyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, 3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, Barnidipine [INN], C27H29N3O6, Farnesyl Diphosphate (FPP), Barnidipine (INN), (+)-(3'S,4S)-1-Benzyl-3-pyrrolidinyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate, Libradin, 5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, CHEMBL2093893, 104715-19-7, YM 09730, UNII-2VBY96ASWJ, (S)-3-((S)-1-Benzylpyrrolidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, Barnidipinum [INN-Latin], Barnidipino [INN-Spanish], Vasexten (TN), 104713-75-9 (free base), BARNIDIPINE [MI], SCHEMBL49302, BARNIDIPINE [WHO-DD], orb1299717, CHEMBL2103761, CHEMBL2110040, SCHEMBL29382009, CHEBI:135793, VXMOONUMYLCFJD-DHLKQENFSA-N, BDBM50088384, BDBM50226128, AKOS025311247, DB09227, HY-107322A, TS-09682, CS-0062940, NS00073183, S0870, D07494, Q925327, BRD-K78781788-003-01-9
Theoretical properties:
molecular_formula: C27H29N3O6
molecular_weight: 491.5 g/mol
exact_mass: 491.20563565 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 8
heavy_atom_count: 36
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Barnidipine is a dihydropyridine.
chembl: BARNIDIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Barnidipine (INN; also known as mepirodipine) is a calcium channel blocker which belongs to the dihydropyridine (DHP) group of calcium channel blockers. It is used in the treatment of hypertension.
SMILES: O=[N+]([O-])c1cc(ccc1)C2C(=C(NC(=C2C(=O)OCCOC)C)C)C(=O)OC/C=C/c3ccccc3
InChIKey: KJEBULYHNRNJTE-DHZHZOJOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive.
chembl: CILNIDIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: Leucomycin
SMILES: O=C1O[C@@H](CC=CC=C[C@H](O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](C1)O)OC)O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@](C3)(O)C)C)[C@@H]([C@H]2O)N(C)C)C)CC=O)C)C
InChIKey: XYJOGTQLTFNMQG-MHRZZGDWSA-N
Synonyms: Leucomycin, 1392-21-8
Theoretical properties:
molecular_formula: C35H59NO13
molecular_weight: 701.8 g/mol
exact_mass: 701.39864094 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 8
heavy_atom_count: 49
topological_polar_surface_area: 194 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrolide antibiotic produced by <em>Streptomyces kitasatoensis</em>, showing activity against a wide spectrum of pathogens.
wikipedia: Kitasamycin (INN) is a macrolide antibiotic. It is produced by Streptomyces kitasatoensis. The drug has antimicrobial activity against a wide spectrum of pathogens. There are several generic names of this drug such as:

Kitasamycin (OS: BAN, JAN, USAN)
Kitasamycine (OS: DCF)
C 637 (IS)
Katasamycin (IS)
Leucomycin (IS)
Kitasamycin (PH: JP XV)
Kitasamycin Acetate (OS: JAN)
Leucomycin Acetate (IS)
Kitasamycin Acetate (PH: JP XV)
Kitasamycin Tartrate (OS: JAN)
Leucomycin Tartrate (IS)
Kitasamycin Tartrate (PH: JP XV)
Compound: PIPERITONE
SMILES: O=C1C=C(CCC1C(C)C)C
InChIKey: YSTPAHQEHQSRJD-UHFFFAOYSA-N
Synonyms: PIPERITONE, 89-81-6, 3-Carvomenthenone, 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-, 3-methyl-6-propan-2-ylcyclohex-2-en-1-one, (+-)-Piperitone, 1VZ8RG269R, DTXSID7052604, CHEBI:48933, RefChem:863609, DTXCID1031177, p-Menth-1-en-3-one, 6-Isopropyl-3-methylcyclohex-2-enone, 3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one, 1-Methyl-4-isopropyl-1-cyclohexen-3-one, 3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one, DL-Piperitone, MFCD00045532, 3-Methyl-6-isopropyl-2-cyclohexen-1-one, NSC-251528, 6-Isopropyl-3-methyl-2-cyclohexen-1-one, Piperitone (mixture of enantiomers, predominantly (R)-(-)-form), EINECS 201-942-7, NSC 251528, BRN 1907772, UNII-1VZ8RG269R, laevo-piperitone, AI3-16053, dextro-piperitone, Piperitone (Standard), PIPERITONE [MI], PIPERITONE, DL-, 6-isopropyl-3-methyl-cyclohex-2-en-1-one, EC 201-942-7, 2-Cyclohexen-1-one, dimer, 2-07-00-00075 (Beilstein Handbook Reference), SCHEMBL111913, Piperitone, analytical standard, orb1299086, orb3139972, CHEMBL2252746, FEMA 2910, HY-N9496R, 2-Cyclohexen-1-one,3-methyl-6-(1-methylethyl)-, (6S)-, NSC1100, AAA08981, FEMA NO. 2910, DL-, HY-N9496, NSC-1100, NSC176162, NSC251528, 6-Isopropyl-3-methyl-2-cyclohexenone, AKOS015840487, EBC-617135, NSC-176162, AS-56754, SY105214, DB-057169, 6-Isopropyl-3-methyl-2-cyclohexen-1-one #, CS-0181935, NS00006431, P2355, D92155, EN300-174688, F403696, Q2041498, 6-Isopropyl-3-methyl-2-cyclohexen-1-one predominantly
Theoretical properties:
molecular_formula: C10H16O
molecular_weight: 152.23 g/mol
exact_mass: 152.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 233.00 to 235.00 °C. @ 760.00 mm Hg
melting_point: < 25 °C
density: 0.929-0.934
solubility: very slightly
Descriptions:
pubchem: Piperitone is a p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a cyclic terpene ketone.
chebi: A <em>p</em>-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6.
chembl: PIPERITONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Piperitone is a natural monoterpene ketone which is a component of some essential oils. Both stereoisomers, the D-form and the L-form, are known.  The D-form has a peppermint-like aroma and has been isolated from the oils of plants from the genera Cymbopogon, Andropogon, and Mentha.  The L-form has been isolated from Sitka spruce.
Compound: Ramosetron
SMILES: O=C(c1c2c(cccc2)n(c1)C)[C@H]3Cc4[nH]cnc4CC3
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Synonyms: Ramosetron, 132036-88-5, 7ZRO0SC54Y, (1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone, DTXSID0043842, ibsetron hydrochloride, ramosetronum, (1-methylindol-3-yl)-((5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone, RefChem:178615, DTXCID8023842, (5R)-5-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole, 5-((1-methyl-3-indolyl)carbonyl)-4,5,6,7-tetrahydro-1H-benzimidazol, Ramosetron [INN], Methanone, (1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-, CHEMBL1643895, Ramosetron (INN), UNII-7ZRO0SC54Y, Nor-YM 060, Ramosetron Impurity 5, RAMOSETRON [MI], RAMOSETRON [WHO-DD], SCHEMBL16701, GTPL2301, orb1302757, SCHEMBL1649718, SCHEMBL29395241, (R)-(1-Methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-6-yl)methanone, CHEBI:135156, NTHPAPBPFQJABD-LLVKDONJSA-N, METHANONE,(1-METHYL-1H-INDOL-3-YL)[(6R)-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOL-6-YL]-, BDBM50334454, (-)-(R)-1-Methylindol-3-yl 4,5,6,7-tetrahydro-5-benzimidazolylketone, AKOS015896003, DB09290, NS00069945, D08466, Q2979523, BRD-K85046107-003-01-2, (-)-(R)-1-Methylindol-3-yl-4,5,6,7-tetrahydro-5-benzimidazolyl ketone, (-)-(R)-1-Methylindol-3-yl-4,5,6,7-tetrahydro-5-benzimidazolyl ketone., (1-Methyl-1H-indol-3-yl)[(5R)-4,5,6,7-tetrahydro-1H-1,3-benzimidazol-5-yl]methanone, (R)-(-)-5-[(1-methyl-3-indolyl)carbonyl]-4,5,6,7-tetrahydrobenzimidazole, (R)-(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-5-yl)methanone
Theoretical properties:
molecular_formula: C17H17N3O
molecular_weight: 279.34 g/mol
exact_mass: 279.137162174 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ramosetron is a member of indoles.
chembl: RAMOSETRON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Ramosetron (INN) is a serotonin 5-HT3 receptor antagonist for the treatment of nausea and vomiting. Ramosetron is also indicated for a treatment of "diarrhea-predominant irritable bowel syndrome in male and women". In India it is marketed under the brand name of Ibset.
It is only licensed for use in Japan and selected Southeast Asian countries. In Japan it is sold under the trade name Irribow. and in India as Ibset . 'Elsewhere it is commonly sold under the trade name Nasea and in India as Nozia (150 μg/mL injection & 100 μg oral tablet).
Compound: CHEMBL1093372
SMILES: O=C(NC[C@H](NC(=O)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)C[C@@H](O)[C@@H](N)CO)C(=O)N)N
InChIKey: FYIPKJHNWFVEIR-VTAUKWRXSA-N
Synonyms: CHEMBL1093372, SCHEMBL31373824, Q15427977
Theoretical properties:
molecular_formula: C13H28N6O8
molecular_weight: 396.40 g/mol
exact_mass: 396.19686187 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 12
heavy_atom_count: 27
topological_polar_surface_area: 281 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The (−)-enantiomer of zwittermicin A.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Prazitone
SMILES: O=C1NC(=O)C(c2ccccc2)(CC3NCCCC3)C(N1)=O
InChIKey: UGZAKKMLMJITLL-UHFFFAOYSA-N
Synonyms: Prazitone, 2409-26-9, AGN 511 FREE BASE, AGN-511 FREE BASE, 6DZB018428, RefChem:1073232, 5-Phenyl-5-(2-piperidinylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, 5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione, AGN511, 5-Phenyl-5-(2-piperidylmethyl)barbituric acid, AGN 511, Prazitone [INN:BAN], Pracitona, UNII-6DZB018428, PRAZITONE [INN], PRAZITONE [WHO-DD], 5-Phenyl-5-(2-piperidyl-methyl)barbituric acid, Barbituric acid, 5-phenyl-5-(2-piperidylmethyl)-, SCHEMBL2110062, CHEMBL2105222, DTXSID80862926, AGN 511 [AS HYDROCHLORIDE], 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-5-(2-piperidinylmethyl)-, 5-PHENYL-5-[(PIPERIDIN-2-YL)METHYL]-1,3-DIAZINANE-2,4,6-TRIONE, AKOS040746247, NS00125655, Q7239107
Theoretical properties:
molecular_formula: C16H19N3O3
molecular_weight: 301.34 g/mol
exact_mass: 301.14264148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 87.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PRAZITONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Prazitone (INNTooltip International Nonproprietary Name, BANTooltip British Approved Name; developmental code name AGN-511) is a barbiturate derivative described as an antidepressant which was developed in the 1960s. Unlike most barbiturates, it has little or no sedative effects, instead acting as a non-sedating anxiolytic and antidepressant. The dosage range in humans is around 200–600 mg, although higher doses have been used in trials for the treatment of depression associated with Parkinson's disease.
Compound: Menthoxypropanediol
SMILES: O(C1C(C(C)C)CCC(C1)C)CC(O)CO
InChIKey: MDVYIGJINBYKOM-UHFFFAOYSA-N
Synonyms: Menthoxypropanediol, RefChem:412157, 3-[[5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL]OXY]PROPANE-1,2-DIOL, cooling agent 10, 3-((2-Isopropyl-5-methylcyclohexyl)oxy)propane-1,2-diol, (Menthyl)oxypropanediol, 3-1-menthoxypropane-1,2-diol, 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1,2-diol, 3-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol, (-)-menthoxypropane-1,2-diol, MFCD06410978, 1,2-Propanediol, 3-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-, 3-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol, 1,2-Propanediol, 3-((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, menthoxypropane-1,2-diol, 3-((5-Methyl-2-(1-methylethyl)cyclohexyl)oxy)-1,2-propanediol, 3-((5-Methyl-2-(1-methylethyl)cyclohexyl)oxy)propane-1,2-diol, 1,3-Menthoxypropane-1,2-diol, L-, 3-(2-Isopropyl-5-methyl-cyclohexyloxy)-propane-1,2-diol, TK 10; 3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol, 3-(Menthyloxy)propane-1,2-diol, 3-((5-Methyl-2-(1-methylethyl)cyclohexyl)oxy)-1,2-propandiol, FEMA Number 3784, EC 289-296-2, 3-Menthoxypropane-1,2-diol, SCHEMBL110177, 3-Menthyloxy-1,2-propanediol, 3-(2-isopropyl-5-methyl-cyclohexoxy)propane-1,2-diol, GTPL2463, orb3029132, 3 -l-menthoxypropane-1,2-diol, DTXSID20868962, CHEBI:180392, L-1,3-Menthoxypropane-1,2-diol, AKOS015842656, BS-52261, DB-314453, NS00009521, F72927, Q6555469
Theoretical properties:
molecular_formula: C13H26O3
molecular_weight: 230.34 g/mol
exact_mass: 230.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 121.00 to 125.00 °C. @ 0.25 mm Hg
solubility: very slightly
Descriptions:
pubchem: 3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol is a p-menthane monoterpenoid.
wikipedia: Menthoxypropanediol (also known as Cooling agent 10 [tradename of Takasago]), is a synthetic derivative of menthol. While the cooling strength of 3-(l-menthoxy)propane-1,2-diol is accepted as being about 20–25% that of menthol, it is also noted that "in a Vaseline ointment, 3-(l-menthoxy)propane-1,2-diol shows a cool feeling 2.0 to 2.5 times stronger than that of l-menthol". It is used in various cosmetic chemical concoctions.
Compound: Tiropramide
SMILES: O=C(NC(C(=O)N(CCC)CCC)Cc1ccc(OCCN(CC)CC)cc1)c2ccccc2
InChIKey: FDBWMYOFXWMGEY-UHFFFAOYSA-N
Synonyms: Tiropramide, 55837-29-1, Tiropramida, Tiropramidum, R7S0904CN2, N-(2-(4-(2-(diethylamino)ethoxy)phenyl)-1-(dipropylcarbamoyl)ethyl)benzenecarboximidic acid, N-(2-{4-[2-(diethylamino)ethoxy]phenyl}-1-(dipropylcarbamoyl)ethyl)benzenecarboximidic acid, RefChem:933103, A03AC05, Tiropramide [INN], CR-605, Tiropramide (INN), Benzenepropanamide, alpha-(benzoylamino)-4-(2-(diethylamino)ethoxy)-N,N-dipropyl-, (+-)-, N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide, Tiropramida [Spanish], Tiropramidum [INN-Latin], Tiropramida [INN-Spanish], N-(3-(4-(2-(Diethylamino)ethoxy)phenyl)-1-(dipropylamino)-1-oxopropan-2-yl)benzamide, BRN 4162600, Maioral, Tirospan, UNII-R7S0904CN2, (+/-)-Tiropramide, O-(Diethylaminoethyl)-N-benzoyl-DL-tyrosyl-di-n-propylamide, TIROPRAMIDE [MI], DL-alpha-Benzamido-para-(2-(diethylamino)ethoxy)-N,N-dipropylhydrocinnamamide, (+-)-alpha-(Benzoylamino)-4-(2-(diethylamino)ethoxy)-N,N-dipropylbenzenepropanamide, SCHEMBL25693, TIROPRAMIDE [WHO-DD], orb1702721, CHEMBL2104688, DTXSID70866514, CHEBI:135758, AKOS015909639, DL-alpha-Benzamido-p-(2-(diethylamino)ethoxy)-N,N-dipropylhydrocinnamamide, DB13091, DA-78489, HY-116755, CS-0066464, NS00001825, D07087, Q7809264, Nalpha-benzoyl-O-[2-(diethylamino)ethyl]-N,N-dipropyltyrosinamide, (+/-)-.ALPHA.-BENZAMIDO-P-(2-(DIETHYLAMINO)ETHOXY)-N,N-DIPROPYLHYDROCINNAMAMIDE, DL-.ALPHA.-BENZAMIDO-P-(2-(DIETHYLAMINO)ETHOXY)-N,N-DIPROPYLHYDROCINNAMAMIDE
Theoretical properties:
molecular_formula: C28H41N3O3
molecular_weight: 467.6 g/mol
exact_mass: 467.31479218 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 15
heavy_atom_count: 34
topological_polar_surface_area: 61.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tiropramide is a phenylalanine derivative.
chembl: TIROPRAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Tiropramide is the International nonproprietary name of an antispasmodic drug.
SMILES: O=C1NC(=O)C2(C(C(C)CC2C)CC)C(N1)=O
InChIKey: LQROZMIJBODKAP-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C12H18N2O3
molecular_weight: 238.28 g/mol
exact_mass: 238.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: INDECAINIDE
SMILES: O=C(N)C1(c2c(cccc2)-c3c1cccc3)CCCNC(C)C
InChIKey: UCEWGESNIULAGX-UHFFFAOYSA-N
Synonyms: INDECAINIDE, 74517-78-5, Indecainida, Indecainidum, 3AZF20DM1T, DTXSID2057819, DTXCID3031608, 9-{3-[(propan-2-yl)amino]propyl}-9H-fluorene-9-carboxamide, 9-(3-((1-methylethyl)amino)propyl)-9H-fluorene-9-carboxamide, 9-(3-((propan-2-yl)amino)propyl)-9H-fluorene-9-carboxamide, RefChem:148111, Ricainid, Ricainide, Indecainidum [Latin], Indecainida [Spanish], Indecainide [INN], 9-[3-(propan-2-ylamino)propyl]fluorene-9-carboxamide, 9-(3-(Isopropylamino)propyl)-9-fluorenylcarboxamid, 9-(3-(Isopropylamino)propyl))fluorene-9-carboxamide, 9-(3-(Isopropylamino)propyl)-9H-fluorene-9-carboxamide, 9[3[(1methylethyl)amino]propyl]-fluorene-9-carboxamide, 9H-Fluorene-9-carboxamide, 9-(3-((1-methylethyl)amino)propyl)-, CCRIS 2655, UNII-3AZF20DM1T, INDECAINIDE [MI], 9-carbamoyl-9-(3-isopropylaminopropyl)fluorene, INDECAINIDE [WHO-DD], SCHEMBL121202, orb1696943, CHEMBL1201242, CHEBI:135314, UCEWGESNIULAGX-UHFFFAOYSA-N, Tox21_113663, EBC-26571, AKOS027381929, DB00192, NCGC00249887-01, DA-60619, CAS-74517-78-5, HY-121306, CS-0081403, NS00068759, 9-(3-isopropylaminopropyl)-9-aminocarbonylfluorene, EN300-23895012, Q15051328, 9-(3-(ISOPROPYLAMINO)PROPYL)FLUORENE-9-CARBOXAMIDE
Theoretical properties:
molecular_formula: C20H24N2O
molecular_weight: 308.4 g/mol
exact_mass: 308.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 94-95 °C
Descriptions:
pubchem: Indecainide is a member of fluorenes.
chembl: INDECAINIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Indecainide (INN, trade name Decabid) is a class Ic antiarrhythmic agent. Developed and marketed by Lilly, it has now been discontinued.
SMILES: O=C1N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@H](C)C[C@H]3C(N[C@@H]([C@@H](C[C@H](C(N[C@H]1[C@H](O)C)=O)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O)=O)[C@H](O)C)[C@H](O)[C@@H](O)c4ccc(O)cc4)C[C@H](C2)O
InChIKey: VEYRWWIYQJAHTA-LUIZREEVSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(O[C@@H]1[C@@H](O)[C@]2(O[C@@H]([C@H]1O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)COC(=O)/C=C/C=C/C=C/C(O)CC)CO)OCc4c2c(O)cc(O)c4)/C=C/C=C/CC(O)\C(=C/C=C/CCC(CC)C)\C
InChIKey: UJLFRJFJTPPIOK-DFVJIYAQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A papulacandin that is papulacandin A in which the (2<i>E</i>,4<i>E</i>)-deca-2,4-dienoyl chain at the <em>O</em>-(6') position is replaced by a (2<i>E</i>,4<i>Z</i>,6<i>E</i>)-8-hydroxydeca-2,4,6-trienoyl chain. It is the major carbohydrate-containing antibiotic from the deuteromycetous fungus <em>Papularia sphaerosperma</em> which shows potent antifungal activity against <em>Candida albicans</em>.
Compound: AKOS040756286
SMILES: N1([C@H]2Nc3ccccc3[C@@]2(c4c5N[C@@H]6N(CCC6(c5ccc4)[C@]78c9c(cccc9)N[C@H]7N(C)CC8)C)CC1)C
InChIKey: DPVWJPVYOXKFRQ-HDCVMDOZSA-N
Synonyms: AKOS040756286
Theoretical properties:
molecular_formula: C33H38N6
molecular_weight: 518.7 g/mol
exact_mass: 518.31579524 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 39
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: