Mrv0541 08261312312D          

 29 29  0  0  0  0            999 V2000
    6.0985   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  2  0  0  0  0
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 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000501

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O5.ClH/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);1H

> <INCHI_KEY>
WIIZEEPFHXAUND-UHFFFAOYSA-N

> <FORMULA>
C21H29ClN2O5

> <MOLECULAR_WEIGHT>
424.918

> <EXACT_MASS>
424.176499755

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8485307409181753

> <JCHEM_AVERAGE_POLARIZABILITY>
43.35929771752888

> <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-trimethoxybenzene-1-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
1.7659310889070625

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.801600365867416

> <JCHEM_PKA_STRONGEST_BASIC>
8.821173158724816

> <JCHEM_POLAR_SURFACE_AREA>
72.75000000000001

> <JCHEM_REFRACTIVITY>
109.03929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000501

> <NAME>
Trimethobenzamide hydrochloride

> <DRUG_DRUGBANK_ID>
DB00662

> <DRUG_NAME>
Trimethobenzamide

> <CAS_NUMBER>
554-92-7

> <UNII>
WDQ5P1SX7Q

$$$$