662
  Mrv0541 02231214522D          

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    4.5080   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00662

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)

> <INCHI_KEY>
FEZBIKUBAYAZIU-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O5

> <MOLECULAR_WEIGHT>
388.4574

> <EXACT_MASS>
388.199822016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9833591440753873

> <JCHEM_AVERAGE_POLARIZABILITY>
43.193858496565646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.159994753

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680575386598957

> <JCHEM_PKA_STRONGEST_BASIC>
8.771536009796227

> <JCHEM_POLAR_SURFACE_AREA>
69.26

> <JCHEM_REFRACTIVITY>
108.51759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00662

> <SECONDARY_ACCESSION_NUMBERS>
APRD01277

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trimethobenzamide

> <SYNONYMS>
N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide; Trimethobenzamide; Trimethobenzamidum; Trimetobenzamida

> <PRODUCTS>
Tigan; Tigan(r) (trimethobenzamide Hydrochloride); Trimethobenzamide; Trimethobenzamide Hydorchloride; Trimethobenzamide Hydrochloride; Trimethobenzamide hydrochloride

> <INTERNATIONAL_BRANDS>
Benzacot; Stemetic; Tebamide; Tribenzagan; Trimazide

> <SALTS>
Trimethobenzamide hydrochloride

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