JAZL/ChemGist-CHON huggingface dataset:
Compound: 2-Cyanoacetamide
SMILES: O=C(N)CC#N
InChIKey: DGJMPUGMZIKDRO-UHFFFAOYSA-N
Synonyms: 2-Cyanoacetamide, 107-91-5, CYANOACETAMIDE, Acetamide, 2-cyano-, Cyanacetamide, Malonamide nitrile, Malonamonitrile, Nitrilomalonamide, Cyanoiminoacetic acid, 3-Nitrilo-propionamide, USAF KF-14, Propionamide nitrile, Kyanacetamid, Amid kyseliny kyanoctove, YBK38G2YXH, Malonic acid, monoamide mononitrile, NSC-6285, DTXSID2051552, RefChem:129041, DTXCID6030104, 203-531-8, Propionamide, 3-nitrilo-, MFCD00008024, 2-cyano-acetamide, alpha-Cyanoacetamide, cyano acetamide, NSC 6285, .alpha.-Cyanoacetamide, CHEMBL2333142, WLN: ZV1CN, Kyanacetamid (czech), Amid kyseliny kyanoctove (czech), HSDB 2817, EINECS 203-531-8, UNII-YBK38G2YXH, BRN 0878221, 2-cyanoacetamid, AI3-20147, cyanoacetic amide, 2-cyanoethanamide, 2-cyano acetamide, XHD, alpha-cyano-acetamide, Milrinone Impurity T, Cyanoacetamide, 99%, CYANOACETAMIDE [MI], EC 203-531-8, CYANOACETAMIDE [HSDB], SCHEMBL163613, orb1705625, SCHEMBL1417169, SCHEMBL1579336, NSC6285, NSC8948, NSC-8948, BDBM50428735, EBC-03026, SBB007540, STK398335, AKOS000118770, FC54903, BP-21030, CS-0006665, NS00006407, ST50609683, EN300-17156, W18657, 2-cyanoacetamide (en)acetamide, 2-cyano- (en), Q1146906, Z56896153, F0001-0146, InChI=1/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6, PROPANEDIOIC ACID,MONOAMIDE,MONONITRILE   MALONIC ACID,MONOAMIDE,MONONITRILE
Theoretical properties:
molecular_formula: C3H4N2O
molecular_weight: 84.08 g/mol
exact_mass: 84.032362755 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 66.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: NEEDLES FROM ALCOHOL
color: NEEDLES FROM ALCOHOL
boiling_point: BP: DECOMPOSES
melting_point: 119.5 °C
solubility: 1 G DISSOLVES IN 6.5 ML COLD WATER; 1.3 G @ 0 °C IN 100 ML OF 95% ALCOHOL; 3.1 G @ 26 °C IN 100 ML OF 95% ALCOHOL; 7.0 G @ 44 °C IN 100 ML OF 95% ALCOHOL; 14.0 G @ 62 °C IN 100 ML OF 95% ALCOHOL; 21.5 G @ 71 °C IN 100 ML OF 95% ALCOHOL
Descriptions:
chembl: CYANOACETAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Cyanoacetamide is an organic compound. It is an acetic amide with a nitrile functional group.
Compound: SCHEMBL352063
SMILES: [N+](CC)(C)C
InChIKey: DWCGZQZYIXGUAG-UHFFFAOYSA-N
Synonyms: SCHEMBL352063
Theoretical properties:
molecular_formula: C4H12N+
molecular_weight: 74.14 g/mol
exact_mass: 74.096974387 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 4.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: OCTAHYDROINDOLIZINE
SMILES: N12C(CCCC1)CCC2
InChIKey: HAJKHJOABGFIGP-UHFFFAOYSA-N
Synonyms: OCTAHYDROINDOLIZINE, Indolizidine, .delta.-Coniceine, UNII-4FG58K748F, 4FG58K748F, EINECS 237-103-7, DTXSID40929286, delta-Coniceine, RefChem:148210, DELTA-(+-)-CONICEIN, (+-)-DELTA-CONICEINE, (+-)-OCTAHYDROINDOLIZINE, .DELTA.-(+-)-CONICEIN, (+-)-.DELTA.-CONICEINE, DTXCID701358035, OCTAHYDROINDOLIZINE, (+-)-, 237-103-7, HAJKHJOABGFIGP-UHFFFAOYSA-N, 13618-93-4, Indolizine, octahydro-, OCTAHYDRO-INDOLIZINE, 1,2,3,5,6,7,8,8a-octahydroindolizine, 1-Azabicyclo[4.3.0]nonane, MFCD02066234, 1-AZABICYCLO(4.3.0)NONANE, (8aS)-octahydroindolizine, Octahydroindolizine #, 1-azabicyclo[4,3,0]nonane, SCHEMBL175373, SCHEMBL339598, SCHEMBL360443, SCHEMBL2064673, SCHEMBL2076055, SCHEMBL6694810, SCHEMBL9469528, SCHEMBL14343220, SCHEMBL17317854, (+/-)-OCTAHYDROINDOLIZINE, .DELTA.-(+/-)-CONICEIN, (+/-)-.DELTA.-CONICEINE, AKOS005256379, OCTAHYDROINDOLIZINE, (+/-)-, AS-38195, DB-309150, NS00053079, EN300-61515, 2,3,4,5,6,7,8,8a-octahydro-1H-indolizine, Q33015, Z966989444
Theoretical properties:
molecular_formula: C8H15N
molecular_weight: 125.21 g/mol
exact_mass: 125.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Indolizidine is a heterocyclic chemical compound that forms the central core of the indolizidine alkaloids such as swainsonine and castanospermine.
Compound: BENZESTROL
SMILES: Oc1ccc(C(C(C(c2ccc(O)cc2)C)CC)CC)cc1
InChIKey: DUTFBSAKKUNBAL-UHFFFAOYSA-N
Synonyms: BENZESTROL, 85-95-0, Benzestrolo, Benzestrolum, Octoestrolum, Bencestrol, 4,4'-(1,2-Diethyl-3-methyl-1,3-propanediyl)bisphenol, A27512LR47, Octestrol, RefChem:916898, Benzoestrol, Chemestrogen, 4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol, 4,4'-(1,2-Diethyl-3-methyltrimethylene)diphenol, Octofollin, Ocestrol, Phenol, 4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis-, 4,4'-(3-Ethylhexane-2,4-diyl)diphenol, Benzoestrolum, Benzestrolo [DCIT], Benzestrolum [INN-Latin], Benzestrol [USP:INN:BAN], UNII-A27512LR47, 3-Ethyl-2,4-bis(p-hydroxyphenyl)hexane, BENZESTROL [MI], AI3-23191, BENZESTROL [INN], BENZESTROL [MART.], SCHEMBL554391, CHEMBL2104644, DTXSID50861663, CHEBI:135264, DUTFBSAKKUNBAL-UHFFFAOYSA-N, MFCD00045787, NSC408889, AKOS030254537, FB18217, NSC-408889, NS00008953, 4,4'-(3-ETHYL-2,4-HEXANEDIYL)DIPHENOL, Q4890763, 4-[2-ethyl-3-(4-hydroxyphenyl)-1-methyl-pentyl]phenol
Theoretical properties:
molecular_formula: C20H26O2
molecular_weight: 298.4 g/mol
exact_mass: 298.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzestrol is a phenylpropanoid.
chembl: BENZESTROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Benzestrol (INNTooltip International Nonproprietary Name, BANTooltip British Approved Name) (brand names Chemestrogen, Ocestrol, Octestrol, Octoestrol, Octofollin) is a synthetic nonsteroidal estrogen of the stilbestrol group which was formerly used medically but has since been discontinued. The stilbestrol estrogens, the best-known of which is diethylstilbestrol (DES) were used extensively in the mid-1900s and were finally banned by the FDA due to them causing tumors in the children of women who used them.
Compound: N,N-Dimethyldopamine
SMILES: Oc1c(O)ccc(c1)CCN(C)C
InChIKey: XJTVXBWTYZCUJX-UHFFFAOYSA-N
Synonyms: N,N-Dimethyldopamine, 21581-37-3, N,N-Dmda, 4-[2-(dimethylamino)ethyl]benzene-1,2-diol, I5R8511L9N, 4-(2-(dimethylamino)ethyl)benzene-1,2-diol, DTXSID00175944, 1,2-Benzenediol, 4-(2-(dimethylamino)ethyl)-, RefChem:912059, DTXCID4098435, 4-(2-(Dimethylamino)ethyl)-1,2-benzenediol, 1,2-Benzenediol,4-[2-(dimethylamino)ethyl]-, Dimethyldopamine, N,N-, SCHEMBL67764, UNII-I5R8511L9N, CHEMBL347228, SCHEMBL7319293, SCHEMBL30141595, XJTVXBWTYZCUJX-UHFFFAOYSA-N, EBC-08093, 4-[2-(Dimethylamino)ethyl]-1,2-benzenediol #, EN300-2914516, Q6951324
Theoretical properties:
molecular_formula: C10H15NO2
molecular_weight: 181.23 g/mol
exact_mass: 181.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 43.7 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.
wikipedia: N,N-Dimethyldopamine (DMDA) is an organic compound belonging to the phenethylamine family. It is related structurally to the alkaloid epinine (N-methyldopamine) and to the major neurotransmitter dopamine (of which it is the N,N-dimethylated analog). Because of its structural relationship to dopamine, DMDA has been the subject of a number of pharmacological investigations.
DMDA has been detected in Acacia rigidula.
Compound: 6-Octadecynoic acid
SMILES: O=C(O)CCCCC#CCCCCCCCCCCC
InChIKey: GVZXZHWIIXHZOB-UHFFFAOYSA-N
Synonyms: 6-Octadecynoic acid, TARIRIC ACID, octadec-6-ynoic acid, 6-Stearolic acid, 6,7-Stearolic acid, 544-74-1, J6D59J8RYW, NSC-37392, CHEBI:38362, DTXSID10284475, RefChem:105184, DTXCID30235626, NSC37392, Taririnsaeure, Telfairiasaeure, Octadec-6-insaeure, 6-ODYA, UNII-J6D59J8RYW, Delta(6)-octadecynoic acid, 6-ODA, Heptadecin-(5)-carbonsaeure, CHEMBL454321, SCHEMBL1374634, LMFA01030453, Q614708
Theoretical properties:
molecular_formula: C18H32O2
molecular_weight: 280.4 g/mol
exact_mass: 280.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 13
heavy_atom_count: 20
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tariric acid is an octadecynoic acid having its triple bond at position 6.
chebi: An octadecynoic acid having its triple bond at position 6.
chembl: 6-OCTADECYNOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tariric acid is an acetylenic fatty acid that can be found in the tallow-wood tree, Ximenia americana.
Léon-Albert Arnaud (1853–1915) was the first scientist to describe the chemical make-up of tariric acid, an extraction from the glucoside of the "tariri plant" found in Guatemala.
Compound: Pyr1
SMILES: O=c1[nH]ccc2c1c(c3c4c(ccc(c4)OC(=O)c5ccccc5)[nH]c3c2C)C
InChIKey: BPGBAEXPBQHBSV-UHFFFAOYSA-N
Synonyms: Pyr1, YL48YW74QQ, 83947-94-8, UNII-YL48YW74QQ, CHEMBL5209373, 1H-Pyrido(4,3-b)carbazol-1-one, 9-(benzoyloxy)-2,6-dihydro-5,11-dimethyl-, 9-(Benzoyloxy)-2,6-dihydro-5,11-dimethyl-1H-pyrido(4,3-b)carbazol-1-one, 5,11-Dimethyl-1-oxo-1H,2H,6H-pyrido(4,3-b)carbazol-9-yl benzoate, 5,11-dimethyl-1-oxo-1H,2H,6H-pyrido[4,3-b]carbazol-9-yl benzoate, 9-(Benzoyloxy)-2,6-dihydro-5,11-dimethyl-1H-pyrido[4,3-b]carbazol-1-one, SCHEMBL612219, DTXSID201030494, GLXC-01622, BDBM50591101, NSC781775, NSC-781775, Q7263194, 22E
Theoretical properties:
molecular_formula: C24H18N2O3
molecular_weight: 382.4 g/mol
exact_mass: 382.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 71.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pyr1 (LIMINIB) is an organic compound composed of carbon, hydrogen, oxygen and nitrogen that inhibits the enzyme  LIM kinase.
It was discovered by the Cure and Inserm Institute, CNRS and CEA in the 2010s. The studies in vitro and with animals, prove that this molecule has a completely new mechanism of action that could be used against chemotherapy resistant cells.
Pyr1 reversibly stabilizes microtubules, blocks actin microfilament dynamics and inhibits cell motility in vitro. These characteristics confer not only anticancer properties but also the capacity to prevent metastasis to the molecule.
SMILES: O([C@@H]1[C@@H](O)C(/C(=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](CCCC(O)(C)C)C)CC3)(CCC2)C)/C[C@@H]1O)=C)CCCO
InChIKey: FZEXGDDBXLBRTD-LIKSXBHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: PENTYL HEXANOATE
SMILES: O=C(OCCCCC)CCCCC
InChIKey: WRFZKAGPPQGDDQ-UHFFFAOYSA-N
Synonyms: PENTYL HEXANOATE, Amyl hexanoate, 540-07-8, n-Amyl caproate, Hexanoic acid, pentyl ester, Amyl capronate, FEMA No. 2074, 5M61M1AL1H, DTXSID0047581, NSC-46119, DTXCID8027581, RefChem:171517, 208-732-4, Amyl caproate, Pentyl caproate, Amyl hexoate, Hexanoic Acid Pentyl Ester, valeryl hexanoate, MFCD00027281, NSC 46119, n-Amyl n-hexanoate, Pentyl ester hexanoic acid, WE(5:0/6:0), Amyl hexanoate (natural), Hexanoic Acid Amyl Ester, EINECS 208-732-4, BRN 1760251, n-Caproic acid n-amyl ester, UNII-5M61M1AL1H, AI3-06030, AMYL HEXANOATE [FHFI], N-AMYL CAPROATE [MI], SCHEMBL333234, SCHEMBL3064415, SCHEMBL3772230, SCHEMBL4685952, SCHEMBL7509234, Amyl hexanoate, >=98%, FG, CHEMBL3187784, SCHEMBL10898750, FEMA 2074, CHEBI:179383, Amyl hexanoate, analytical standard, NSC46119, NSC53794, Tox21_302698, LMFA07010437, MSK170687, NSC-53794, SBB061116, AKOS024319273, NCGC00256827-01, CAS-540-07-8, SY052038, DB-052452, CS-0362574, H0106, NS00011971, ST50410314, Q7165332
Theoretical properties:
molecular_formula: C11H22O2
molecular_weight: 186.29 g/mol
exact_mass: 186.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 9
heavy_atom_count: 13
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: -47 °C
density: 0.858-0.863
solubility: soluble in alcohol, propylene glycol, fixed oils:  insoluble in glycerol, water
Descriptions:
pubchem: Valeryl hexanoate is a fatty acid ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentyl hexanoate (C5H11COOC5H11) is an ester found in apple and pineapple fruits. It is closely related to pentyl butyrate and pentyl pentanoate, both of which are also present in fruits.
Compound: Nitroethylene
SMILES: O=[N+]([O-])C=C
InChIKey: RPMXALUWKZHYOV-UHFFFAOYSA-N
Synonyms: Nitroethylene, Nitroethene, Ethene, nitro-, CH2=CHNO2, DTXSID0075235, CHEBI:51131, RefChem:166092, DTXCID8039166, InChI=1/C2H3NO2/c1-2-3(4)5/h2H,1H, 3638-64-0, 1-nitroethene, 1-nitroethylene, 26618-70-2, Ethene, nitro- (9CI), 1-Nitroethene (~ 1 mole/L in Toluene), SCHEMBL362, SCHEMBL349735, SCHEMBL1119170, SCHEMBL7391870, SCHEMBL11882028, RPMXALUWKZHYOV-UHFFFAOYSA-N, Nitroethene, ~2M-2.5M in toluene, AKOS005146539, EN300-86457, Q5273015
Theoretical properties:
molecular_formula: C2H3NO2
molecular_weight: 73.05 g/mol
exact_mass: 73.016378338 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nitroethene is a nitroalkene having ethenyl as the alkene portion.
chebi: A nitroalkene having ethenyl as the alkene portion.
wikipedia: Nitroethylene (also known as nitroethene) is a liquid organic compound with the formula C2H3NO2. It is the simplest nitroalkene, which are unsaturated carbon chains with at least one double bond and a NO2 functional group. Nitroethylene serves as a useful intermediate in the production of various other chemicals.
Compound: Piperidin-1-ol
SMILES: ON1CCCCC1
InChIKey: LKPFBGKZCCBZDK-UHFFFAOYSA-N
Synonyms: Piperidin-1-ol, 1-Hydroxypiperidine, 4801-58-5, N-Hydroxypiperidine, Piperidine, 1-hydroxy-, 9ANQ5DB3A2, DTXSID9063611, RefChem:163559, DTXCID7040603, 225-362-9, 1-PIPERIDINOL, MFCD00038048, Piperidinol, hydroxypiperidine, EINECS 225-362-9, BRN 0102726, piperidol, N-hydroxy-piperidine, 1-hydroxy-piperidine, UNII-9ANQ5DB3A2, SCHEMBL1360, SCHEMBL12813, SCHEMBL41331, SCHEMBL41332, 5-20-03-00478 (Beilstein Handbook Reference), SCHEMBL907723, SCHEMBL907729, SCHEMBL907730, SCHEMBL935158, CHEMBL277887, SCHEMBL4498589, LKPFBGKZCCBZDK-UHFFFAOYSA-, STK331484, AKOS015897997, CS-W016646, 1-Hydroxypiperidine, >=96.0% (GC), AS-38272, DA-18313, SY240047, NS00031750, EN300-6472910, F303440, Q6951371, InChI=1/C5H11NO/c7-6-4-2-1-3-5-6/h7H,1-5H2
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: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 23.5 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.
wikipedia: Thio-4-PIOL, also known as 5-(piperidin-4-yl)isothiazol-3-ol, is a GABAA receptor weak partial agonist or antagonist related to 4-PIOL.
SMILES: O=C1C(O)=C[C@H]2[C@@]3(C(=O)C[C@@]4([C@@H]([C@@](O)(C(=O)/C=C/C(OC(=O)C)(C)C)C)[C@@H](C[C@]4([C@@H]3CC=C2C1(C)C)C)O)C)C
InChIKey: NDYMQXYDSVBNLL-MUYMLXPFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23.
chembl: CUCURBITACIN E is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Rifalazil
SMILES: O=C1Nc2c-3oc4c(c(O)cc(c4)N5CCN(CC(C)C)CC5)nc3c6c7c(O[C@@](C7=O)(OC=C[C@H](OC)[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C1C)C)O)C)O)C)OC(=O)C)C)C)c(c(c6c2=O)O)C
InChIKey: UEFHFKKWYKVLDC-XTZSAOEUSA-N
Synonyms: Rifalazil, 129791-92-0, NS00073663
Theoretical properties:
molecular_formula: C51H64N4O13
molecular_weight: 941.1 g/mol
exact_mass: 940.44698811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 6
heavy_atom_count: 68
topological_polar_surface_area: 226 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Rifalazil (also known as KRM-1648 and AMI-1648) is an  antibiotic substance that kills bacterial cells by blocking off the β-subunit in RNA polymerase.  Rifalazil is used as a treatment for many different diseases. The most common are Chlamydia infection, Clostridioides difficile associated diarrhea (CDAD), and tuberculosis (TB). Using rifalazil and the effects that coincide with taking rifalazil for treating a bacterial disease vary from person to person, as does any drug put into the human body.  Food interactions and genetic variation are a few causes for the variation in side effects from the use of rifalazil. Its development was terminated in 2013 due to severe side effects.
Compound: N-Ethylbuphedrone
SMILES: O=C(c1ccccc1)C(NCC)CC
InChIKey: HEPVRDHGUWFXJS-UHFFFAOYSA-N
Synonyms: N-Ethylbuphedrone, 2-(ethylamino)-1-phenylbutan-1-one, 2-(Ethylamino)-1-phenyl-1-butanone, VUF6VC063Q, UNII-VUF6VC063Q, 1-Butanone, 2-(ethylamino)-1-phenyl-, DTXSID30605441, RefChem:163338, DTXCID40865695, HEPVRDHGUWFXJS-UHFFFAOYSA-N, 1354631-28-9, NEB, N-Ethylbuphedrone (hydrochloride), N-Ethylbuphedrone Hydrochloride, EEC63128, NS00015486, Q6951363, 2-(Ethylamino)-1-phenyl-1-butanone; 1-Butanone, 2-(ethylamino)-1-phenyl-; 2-(Ethylamino)-1-phenyl-1-butanone; NEB; N-Ethylbuphedrone; a-Ethylaminobutyrophenone
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 14
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: N-Ethylbuphedrone (also known as NEB) is a stimulant of the cathinone class that has been sold as a designer drug. It is the β-ketone analogue of N,alpha-diethylphenylethylamine.
Compound: 2-VINYLPYRIDINE
SMILES: n1c(cccc1)C=C
InChIKey: KGIGUEBEKRSTEW-UHFFFAOYSA-N
Synonyms: 2-VINYLPYRIDINE, 100-69-6, 2-Ethenylpyridine, Pyridine, 2-ethenyl-, Pyridine, 2-vinyl-, alpha-Vinylpyridine, DT4UV4NNKX, DTXSID1026667, NSC-18255, DTXCID406667, RefChem:89525, 202-879-8, Pyridine, ethenyl-, Vinylpyridine, 1337-81-1, 2-Vinyl pyridine, MFCD00006355, Betahistine EP Impurity A, .alpha.-Vinylpyridine, CHEMBL2134875, NSC18255, NSC118993, 27476-03-5, 2-Vinylpyridine (stabilized with 0.1per cent 4-tert-butylcatechol), vinyl pyridine, 2-vinylpyridin, CCRIS 5238, HSDB 1508, UNII-DT4UV4NNKX, EINECS 202-879-8, NSC 18255, 2-Vinylpyridine (stabilized with 0.1% 4-tert-butylcatechol), 2-vinylpiridine, AI3-24116, Pyridine, dimer, UNII-JR931X5841, 2-pyridylethylene, 2-vinyl-pyridine, Pyridine,ethenyl-, 2-(ethenyl)pyridine, 2-Vinylpyridine, 97%, EC 202-879-8, SCHEMBL15193, MLS002454369, Pyridine, 2-ethenyl-, dimer, SCHEMBL206132, SCHEMBL206133, SCHEMBL1987558, SCHEMBL2199043, SCHEMBL2266642, SCHEMBL3584300, SCHEMBL3821890, SCHEMBL5057188, 2-VINYLPYRIDINE [HSDB], SCHEMBL11329031, SCHEMBL12305235, SCHEMBL15859515, SCHEMBL29371456, STR01590, Tox21_200035, 2-Ethenylpyridine (2-Vinylpyridine), BBL027578, BDBM50622784, EBC-14835, STK802315, 2-Vinylpyridine, stabilized with TBC, AKOS005622542, FV45430, JR931X5841, NSC 118993, NSC-118993, NCGC00091100-01, NCGC00091100-02, NCGC00257589-01, CAS-100-69-6, PD065571, SMR001261681, DB-015978, NS00005866, V0024, 2-VINYLPYRIDINE (STABILIZED WITH TBC), EN300-21363, F218994, 2-Vinylpyridine (stabilised with tert-Butylcatechol), Q4596922, F0001-0024, Z104495554, InChI=1/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H, 2-Ethenyl-pyridin;2-Pyridylethylene;2-vinyl-pyridin;Alpha-Vinylpyridine;
Theoretical properties:
molecular_formula: C7H7N
molecular_weight: 105.14 g/mol
exact_mass: 105.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: Pungent unpleasant odor
boiling_point: 159.5 °C
density: 0.9985 @ 20 °C/0 °C
solubility: Very soluble in alcohol, ether, acetone
flash_point: The Guide in the 42 °C
vapor_pressure: 10 MM HG @ 44.5 °C
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Vinylpyridine is an organic compound with the formula CH2CHC5H4N.  It is a derivative of pyridine with a vinyl group in the 2-position, next to the nitrogen.  It is a colorless liquid, although samples are often brown.  It is used industrially  as a precursor to specialty polymers and as an intermediate in the chemical, pharmaceutical, dye, and photo industries.  Vinylpyridine is sensitive to polymerization.  It may be stabilized with a polymerisation inhibitor such as tert-butylcatechol. Owing to its tendency to polymerize, samples are typically refrigerated.
Compound: Cyclohexylacetone
SMILES: O=C(CC1CCCCC1)C
InChIKey: UHBZEAPZATVYKV-UHFFFAOYSA-N
Synonyms: Cyclohexylacetone, Acetonylcyclohexane, 2-Propanone, 1-cyclohexyl-, 1-Cyclohexyl-2-propanone, V54Y1GAG9I, EINECS 203-143-9, NSC 15332, NSC-15332, UNII-V54Y1GAG9I, AI3-24773, DTXSID2059279, 2-PROPANONE, CYCLOHEXYL-, RefChem:129698, DTXCID2032768, UHBZEAPZATVYKV-UHFFFAOYSA-N, 103-78-6, 1-cyclohexylpropan-2-one, 1-Cyclohexylacetone, Cyclohexyl-2-propanone, MFCD00019396, Cyclohexylaceton, NSC15332, 1-Cyclohexylacetone #, 1-cyclohexyl-propan-2-one, methyl cyclohexylmethyl ketone, SCHEMBL363901, SCHEMBL7976967, 1-Cyclohexylacetone, AldrichCPR, SCHEMBL27754641, SCHEMBL28033618, AKOS005206704, FC32102, AS-56904, SY106383, DB-040485, CS-0155063, NS00023261, ST50823704, D84585, EN300-122191, F403679, Q5198719
Theoretical properties:
molecular_formula: C9H16O
molecular_weight: 140.22 g/mol
exact_mass: 140.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclohexylacetone (acetonylcyclohexane) is an organic compound. Cyclohexylacetone is closely related to phenylacetone being phenylacetone with the benzene ring replaced with a cyclohexane ring.