JAZL/ChemGist-CHON huggingface dataset:
Compound: Valerophenone
SMILES: O=C(c1ccccc1)CCCC
InChIKey: XKGLSKVNOSHTAD-UHFFFAOYSA-N
Synonyms: Valerophenone, 1-phenylpentan-1-one, 1009-14-9, Butyl phenyl ketone, 1-Pentanone, 1-phenyl-, Pentanophenone, F27Q043NT1, NSC-58959, DTXSID0061406, CHEBI:36812, RefChem:193558, DTXCID1032563, 213-767-3, 1-Phenyl-1-pentanone, MFCD00009480, 1-phenyl-pentan-1-one, SB-270466; n-butyl phenyl ketone, n-Butyl phenyl ketone, UNII-F27Q043NT1, 1-Benzoylbutane, NSC58959, EINECS 213-767-3, Valerophenone, 8CI, NSC 58959, Valerophenone, 99%, AI3-09309, SCHEMBL50014, SCHEMBL443844, CHEMBL372105, orb3027195, SCHEMBL1661430, SCHEMBL4629579, SCHEMBL5547389, SCHEMBL6161412, SCHEMBL9725402, ACETOPHENONE, 3-PROPYL-, SCHEMBL11503658, SCHEMBL28180778, XKGLSKVNOSHTAD-UHFFFAOYSA-, AC8072, BBL011454, SBB064862, STL146566, AKOS000120679, CS-W010853, AS-12867, SY013718, 1-phenylpentan-1-one, Butyl phenyl ketone, DB-261413, DB-284654, NS00015053, ST50406237, V0009, EN300-21000, F242807, Q3304162, F0001-0049, InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Theoretical properties:
molecular_formula: C11H14O
molecular_weight: 162.23 g/mol
exact_mass: 162.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 245.00 °C. @ 760.00 mm Hg
melting_point: -9.4 °C
Descriptions:
pubchem: Valerophenone is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.
chebi: An aromatic ketone that consists of benzene substituted by a pentanoyl group.
chembl: VALEROPHENONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Valerophenone, or butyl phenyl ketone, is an aromatic ketone with the formula C6H5C(O)C4H9.  It is a colorless liquid that is soluble in organic solvents. It is usually prepared by the acylation of benzene using valeryl chloride.
SMILES: O=C(O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@](O)(CCCCC)C)[C@H](O)C[C@@H]1O
InChIKey: DLJKPYFALUEJCK-MRVZPHNRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1[C@@H]([C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@@H](C1)O)CC=C=CCCC(=O)OC
InChIKey: PTOJVMZPWPAXER-VFJVYMGBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ENPROSTIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 114828-89-6
SMILES: O=[N+]([O-])c1c([N+](=O)[O-])cc2=NC(=O)C(N=c2c1)=O
InChIKey: YEUPBRRGMWBCEB-UHFFFAOYSA-N
Synonyms: 114828-89-6, DTXSID50274395, RefChem:199031, DTXCID20225874, 6,7-Dinitroquinoxaline-2,3-dione, 6,7-Dinitro-2,3-quinoxalinedione, DNQ, SCHEMBL157744, BDBM82560, NSC_3140, CAS_2379-57-9, Q4386525
Theoretical properties:
molecular_formula: C8H2N4O6
molecular_weight: 250.12 g/mol
exact_mass: 249.99743380 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 151 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The following is a partial list of minor planets, running from minor-planet number 114001 through 115000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
Compound: RefChem:721591
SMILES: O1[C@H](O)C[C@H](O)[C@@H](C1CO)O
InChIKey: PMMURAAUARKVCB-DQBDMIDPSA-N
Synonyms: RefChem:721591, GlyTouCan:G48495EU, G48495EU, SCHEMBL14549092
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: 1
heavy_atom_count: 11
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: N(1)-Methyl-2-lysergic acid diethylamide
SMILES: O=C(N(CC)CC)[C@@H]1C=C2c3c4c(n(C)cc4C[C@H]2N(C1)C)ccc3
InChIKey: VQZYKSWQIQANKB-DNVCBOLYSA-N
Synonyms: N(1)-Methyl-2-lysergic acid diethylamide, 4238-85-1, RefChem:921097, Ergoline-8-carboxamide, 9,10-didehydro-N,N-diethyl-1,6-dimethyl-, (8beta)-, 1-Methyllysergic acid diethylamide, N1-Methyl-lysergic acid diethylamide, Lysergamide, N,N-diethyl-1-methyl-, SCHEMBL29556784, DTXSID00895034, 1-methyl-lysergic acid diethylamide, Ergoline-8-beta-carboxamide, 9,10-didehydro-N,N-diethyl-1,6-dimethyl-, Q6716577, N,N-Diethyl-1,6-dimethyl-9,10-didehydroergoline-8beta-carboxamide
Theoretical properties:
molecular_formula: C21H27N3O
molecular_weight: 337.5 g/mol
exact_mass: 337.215412493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 28.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lysergic acid, also known as D-lysergic acid and (+)-lysergic acid, is a precursor for a wide range of ergoline alkaloids that are produced by the ergot fungus and found in the seeds of Argyreia nervosa (Hawaiian baby woodrose), and Ipomoea species (morning glories, ololiuhqui, tlitliltzin).
Amides of lysergic acid, lysergamides, are widely used as pharmaceuticals and as psychedelic drugs, e.g. lysergic acid diethylamide (LSD). Lysergic acid is listed as a Table I precursor under the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
The name "lysergic acid" comes from the fact that it is a carboxylic acid, and it was first made by hydrolysis of various ergot alkaloids.
Compound: Cholan
SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](CCC)C)CC4)(C)CC3)CCC1CCCC2)C
InChIKey: QSHQKIURKJITMZ-BRPMRXRMSA-N
Synonyms: Cholan, SCHEMBL1011985, SCHEMBL17453358, (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, Q2964394
Theoretical properties:
molecular_formula: C24H42
molecular_weight: 330.6 g/mol
exact_mass: 330.328651340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cholane is a steroid fundamental parent.
wikipedia: Nagaraja Cholan MA, MLA (credited as Nagaraja Cholan MA, MLA: Amaidhipadai – 2) is a 2013 Indian Tamil-language political satire film written and directed by Manivannan. A sequel to Amaidhipadai (1994), it stars Sathyaraj in his 200th film, reprising his role as Nagaraja Cholan from the original, alongside an ensemble cast including Seeman, Manivannan, his son Raghuvannan, Mrudula Murali, Komal Sharma and Varsha Ashwathi. The film, featuring music composed by James Vasanthan, was produced by Ravichandran and K. Suresh under the banner of V House Production 
Unlike the original, Nagaraja Cholan MA, MLA was unsuccessful. It was Manivannan's 50th and last film as a director and actor, as he died a month after the film's release.
Compound: 5beta-cholane
SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](CCC)C)CC4)(C)CC3)CC[C@@H]1CCCC2)C
InChIKey: QSHQKIURKJITMZ-OBUPQJQESA-N
Synonyms: 5beta-cholane, 80373-86-0, cholane, Cholane, 5-beta, Cholane [MI], 6EF0441D4P, UNII-6EF0441D4P, 5.BETA.-CHOLANE, CHOLANE, 5-.BETA., CHEBI:20664, CHEBI:35519, DTXSID00203291, RefChem:125606, DTXCID00125782, 548-98-1, 5-beta-Cholane, (5beta)-Cholane, 5beta(H)-Cholane, (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, 5?-Cholane, 5|A-Cholane, Cholane, (5.beta.)-, orb3028616, SCHEMBL1011986, DTXSID601358513, DB-214945, HY-133969
Theoretical properties:
molecular_formula: C24H42
molecular_weight: 330.6 g/mol
exact_mass: 330.328651340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5beta-cholane is a cholane.
wikipedia: Lithocholic acid, also known as 3α-hydroxy-5β-cholan-24-oic acid or LCA, is a bile acid that acts as a detergent to solubilize fats for absorption. Bacterial action in the colon produces LCA from chenodeoxycholic acid by reduction of the hydroxyl functional group at carbon-7 in the "B" ring of the steroid framework.
It has been implicated in human and experimental animal carcinogenesis.
Dietary fiber can bind to lithocholic acid and aid in its excretion in stool; as such, fiber can protect against colon cancer.
LCA (and LCA acetate and LCA propionate) can activate the vitamin D receptor without raising calcium levels as much as vitamin D itself.
LCA binds with 20 μM affinity to the human membrane enzyme NAPE-PLD, enhancing dimer assembly and enabling catalysis. NAPE-PLD catalyzes the release of anandamide and other N-acylethanolamines (NAE) from the membrane precursor N-acylphosphatidylethanolamine (NAPE). NAPE-PLD facilitates crosstalk between bile acid signals and lipid amide signals.
LCA has been reported to have anti-aging effects in fruit flies, nematodes, and mice.
Compound: cardanolide
SMILES: O=C1OC[C@H](C1)[C@@H]2[C@@]3([C@@H]([C@H]4[C@@H]([C@@]5(C(CCCC5)CC4)C)CC3)CC2)C
InChIKey: AQARKTASOBROAE-OCYOQFCJSA-N
Synonyms: cardanolide, 4427-84-3, CHEBI:35543, DTXSID90276151, RefChem:123694, DTXCID20227494, (4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one, SCHEMBL1079049, C19658, Q5038245
Theoretical properties:
molecular_formula: C23H36O2
molecular_weight: 344.5 g/mol
exact_mass: 344.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cardanolide is a steroid lactone and a steroid fundamental parent.
wikipedia: Cardanolide is a steroid with a molecular weight of 344.54 g/mol.
SMILES: O=C1OCC(C1)C2C3(C(C4C(C5(C(CCCC5)CC4)C)CC3)CC2)C
InChIKey: AQARKTASOBROAE-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C23H36O2
molecular_weight: 344.5 g/mol
exact_mass: 344.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: TWSWSIQAPQLDBP-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>all</i>-<i>cis</i>-isomer of a C<small><sub>22</sub></small> polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: PARAMETHADIONE
SMILES: O=C1OC(CC)(C)C(N1C)=O
InChIKey: VQASKUSHBVDKGU-UHFFFAOYSA-N
Synonyms: PARAMETHADIONE, Parametadione, 115-67-3, Paradione, Isoethadione, 5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione, Paramethadionum, 2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-, Parametadiona, 3,5-Dimethyl-5-ethyloxazolidine-2,4-dione, 5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione, A 348, NSC-760129, Z615FRW64N, DTXSID8023420, 5-ethyl-3,5-dimethyloxazolinedione, RefChem:58021, DTXCID703420, N03AC01, 204-098-8, 5-Ethyl-3,5-dimethyloxazolidine-2,4-dione, Paramethadione (INN), Isoethadione; Paradione, Parametadione [DCIT], Paramethadione-d3, Parametadiona [INN-Spanish], Paramethadionum [INN-Latin], PARAMETHADIONE [INN], Paradione (TN), HSDB 3245, EINECS 204-098-8, paramethadione (500 mg), BRN 0127715, UNII-Z615FRW64N, Paramethadione [USP:INN:BAN], PARAMETHADIONE [MI], CHEMBL1100, SCHEMBL34857, PARAMETHADIONE [HSDB], 4-27-00-03255 (Beilstein Handbook Reference), PARAMETHADIONE [VANDF], PARAMETHADIONE [MART.], CHEBI:7921, GTPL7261, PARAMETHADIONE [WHO-DD], HMS3264I11, Pharmakon1600-01505456, AAA11567, HY-B1721, PARAMETHADIONE [ORANGE BOOK], EBC-14841, NSC760129, AKOS006239791, CCG-213441, DB00617, NSC 760129, NCGC00183600-01, NCGC00183600-04, DA-56589, SBI-0206930.P001, CS-0013725, NS00023747, C07411, D00495, EN300-255078, G49920, AB01563081_01, SR-05000002060, Q3895202, SR-05000002060-1, 5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione #, BRD-A22128695-001-01-8, BRD-A22128695-001-02-6, BRD-A22128695-001-03-4, Z1198155421
Theoretical properties:
molecular_formula: C7H11NO3
molecular_weight: 157.17 g/mol
exact_mass: 157.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 46.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CLEAR, COLORLESS LIQUID
color: CLEAR, COLORLESS LIQUID
odor: FRUITY, ESTERLIKE ODOR
melting_point: 31-32 °C
density: 1.118-1.1240 @ 25 °C/4 DEG
Descriptions:
pubchem: Paramethadione can cause developmental toxicity according to state or federal government labeling requirements.
chembl: PARAMETHADIONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Paramethadione (brand name Paradione) is an anticonvulsant drug of the chemical class called oxazolidinediones developed by the Illinois-based pharmaceutical company Abbott Laboratories (known as AbbVie since January 1, 2013 ), and approved by the Food and Drug Administration in 1949 for the treatment of absence seizures, also called partial seizures.
In 1960, the yearly cost for 900 mg/day paramethadione was approximately $66, which would translate to $462 yearly in 2007 (with CPI inflation) if paramethadione was still sold.
Compound: Phensuximide
SMILES: O=C1N(C(=O)CC1c2ccccc2)C
InChIKey: WLWFNJKHKGIJNW-UHFFFAOYSA-N
Synonyms: Phensuximide, 86-34-0, Milontin, Succitimal, Lifene, Epimid, 1-methyl-3-phenylpyrrolidine-2,5-dione, Phensuximid, Milonton, Mirontin, 1-Methyl-3-phenyl-2,5-pyrrolidinedione, Fensuccimide, Phensuximidum, Fensuximida, Succinimide, N-methyl-2-phenyl-, 1-Methyl-3-Phenylsuccinimide, N-Methyl-alpha-phenylsuccinimide, 2,5-Pyrrolidinedione, 1-methyl-3-phenyl-, PM-334, NSC-760079, 6WVL9C355G, DTXSID4023460, N-METHYL-3-PHENYLPYRROLIDINEDIONE, DTXCID903460, RefChem:56584, N03AD02, 201-664-6, Phenylsuximide, N-Methyl-2-phenylsuccinimide, racemic phensuximide, MFCD00072136, PM 334, 1-Methyl-3-phenylpyrrolidin-2,5-dione, phensuccimide, Fenosuccimide, N-Methyl-.alpha.-phenylsuccinimide, Epimid; Lifene; Milontin; Milonton, Methylphenylsuccinimide, Fensuccimide [DCIT], Fensuximida [INN-Spanish], Phensuximidum [INN-Latin], RS-Phensuximide, Milontin (TN), (+-)-N-Methyl-2-phenylsuccinimide, EINECS 201-664-6, BRN 0155329, UNII-6WVL9C355G, n-methyl-2-phenyl-succinimide, Phensuximide [USP:INN:BAN], AI3-20372, CAS-86-34-0, NCGC00016339-01, (+/-)-N-Methyl-2-phenylsuccinimide, Prestwick0_001061, Prestwick1_001061, Prestwick2_001061, Prestwick3_001061, Phensuximide (USP/INN), PHENSUXIMIDE [MI], PHENSUXIMIDE [INN], CHEMBL797, PHENSUXIMIDE [VANDF], SCHEMBL35333, BSPBio_001042, PHENSUXIMIDE [MART.], 5-21-11-00188 (Beilstein Handbook Reference), MLS002154134, (+/-)-PHENSUXIMIDE, PHENSUXIMIDE [USP-RS], PHENSUXIMIDE [WHO-DD], 2,5-Pyrrolidinedione, 1-methyl-3-phenyl-, (+-)-, SPBio_002961, BPBio1_001148, CHEBI:8079, GTPL7612, orb1701802, HMS1571E04, HMS2098E04, HMS2235H10, HMS3264E08, HMS3369L21, HMS3715E04, HMS3887E05, HMS5086D05, Pharmakon1600-01505458, PHENSUXIMIDE [ORANGE BOOK], PHENSUXIMIDE [USP IMPURITY], EX-A7578, HY-B1730, N-METHYL-3-PHENYLSUCCINIMIDE, Tox21_110382, AC7001, EBC-06368, NSC760079, AKOS006230701, Tox21_110382_1, CCG-213454, DB00832, NSC 760079, (.+/-.)-N-Methyl-2-phenylsuccinimide, NCGC00179333-01, NCGC00179333-03, 1-methyl-3-phenyl-pyrrolidine-2,5-dione, AC-15962, DA-56798, MS-23022, SMR001233441, SY251116, 1-Methyl-3-phenyl-2,5-pyrrolidinedione #, AB00514025, CS-0013738, NS00002015, C07437, D00508, EN300-221563, AB00514025_07, Q999805, SR-01000842158, SR-01000842158-2, BRD-A18043272-001-03-2, BRD-A18043272-001-09-9, Z360145318, 2,5-PYRROLIDINEDIONE, 1-METHYL-3-PHENYL-, (+/-)-, 34367-67-4
Theoretical properties:
molecular_formula: C11H11NO2
molecular_weight: 189.21 g/mol
exact_mass: 189.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 37.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phensuximide is a member of pyrrolidines.
chembl: PHENSUXIMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Phensuximide is an anticonvulsant in the succinimide class.
Compound: Cyclopentamine
SMILES: N(C(CC1CCCC1)C)C
InChIKey: HFXKQSZZZPGLKQ-UHFFFAOYSA-N
Synonyms: Cyclopentamine, 102-45-4, Cyclonarol, Clopane, Ciclopentamina, Cyklosal, Cyclopentadrine, Cyclopentaminum, N,alpha-Dimethylcyclopentaneethylamine, WB9Q6M8O60, RefChem:580947, R01AA02, 1-cyclopentyl-N-methylpropan-2-amine, Cyclopentadrin, Cyclopentamin, Cyklosan, Cyclopentamine (pharmacetical), Cyclopentamine [INN], (1-cyclopentylpropan-2-yl)(methyl)amine, 2-Cyclopentyl-N,1-dimethylethylamine, ETHYLAMINE, 2-CYCLOPENTYL-N,1-DIMETHYL-, Cyclopentamine (INN), N,.alpha.-Dimethylcyclopentaneethylamine, Cyclopentaneethanamine, N,.alpha.-dimethyl-, Cyclopentaneethylamine, N,.alpha.-dimethyl-, Clopane; Cyclonarol; Cyclopentadrin; Cyclopentadrine; Cyclopentamin, Cyclopentaminum [INN-Latin], Ciclopentamina [INN-Spanish], Cyclopentamine [INN:BAN], BRN 2689148, UNII-WB9Q6M8O60, MFCD00864151, Cyclopentaneethanamine, N,alpha-dimethyl-, CYCLOPENTAMINE [MI], 4-12-00-00137 (Beilstein Handbook Reference), SCHEMBL249708, (+/-)-CYCLOPENTAMINE, CHEMBL329203, CYCLOPENTAMINE [WHO-DD], BDBM81456, DTXSID60861710, CHEBI:134766, CAS_7608, NSC_7608, PDSP1_001102, PDSP2_001086, cyclopentane, (2-methylamino)propyl-, AKOS011894854, 1-cyclopentyl-N-methyl-propan-2-amine, DB08999, EBC-367046, 1-Cyclopentyl-N-methyl-2-propanamine #, NCGC00510944-01, Cyclopentaneethylamine, N,alpha-dimethyl-, NS00004962, D07370, D84278, CYCLOPENTANEETHANAMINE, N-.ALPHA.-DIMETHYL-, Q15408414
Theoretical properties:
molecular_formula: C9H19N
molecular_weight: 141.25 g/mol
exact_mass: 141.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 113-115
Descriptions:
pubchem: Cyclopentamine is a secondary amino compound.
chembl: CYCLOPENTAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cyclopentamine (trade names Clopane, Cyclonarol, Cyclosal, Cyklosan, Nazett, Sinos, among others) is a sympathomimetic and vasoconstrictor drug of the alkylamine family and related to the arylalkylamines. Cyclopentamine was indicated in the past as an over-the-counter (OTC) medication for use as a nasal decongestant, notably in Europe and Australia, but has now been largely discontinued.
Compound: NCGC00178154-03
SMILES: O=C1O[C@@H]([C@@](O)([C@H]2O[C@@H](N[C@H]([C@@H]2C)[C@H](C)C[C@]([C@@H]([C@H]([C@@H]([C@H]1C)O[C@@H]3O[C@H]([C@H](O)[C@@](C3)(OC)C)C)C)O[C@@H]4O[C@@H](C[C@@H]([C@H]4O)N(C)C)C)(O)C)COCCOC)C)CC
InChIKey: WLOHNSSYAXHWNR-NXPDYKKBSA-N
Synonyms: NCGC00178154-03, CAS-62013-04-1, SCHEMBL41521, CHEMBL3187373, WLOHNSSYAXHWNR-NXPDYKKBSA-N, Tox21_113385, AKOS030242733, [9S(R)]-9-Deoxo-11-deoxy-9,11-[imino[2-(2-methoxy)ethylidene]oxy]erthromycin, (1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-Ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside, (1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one
Theoretical properties:
molecular_formula: C42H78N2O14
molecular_weight: 835.1 g/mol
exact_mass: 834.54530517 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 12
heavy_atom_count: 58
topological_polar_surface_area: 196 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The hemi-aminal resulting from the condensation of the erythromycin derivative (9<i>S</i>)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9<i>S</i>)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: SCHEMBL18442
SMILES: O1C(=CCC(C1O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](NCC)C[C@@H]2N)N)CN
InChIKey: CIDUJQMULVCIBT-KALHTFJLSA-N
Synonyms: SCHEMBL18442, (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol, CHEMBL227866, (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-3-methyl-4-(methylamino)oxane-3,5-diol
Theoretical properties:
molecular_formula: C21H41N5O7
molecular_weight: 475.6 g/mol
exact_mass: 475.30059866 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 8
heavy_atom_count: 33
topological_polar_surface_area: 200 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.