Mrv1718004061818362D          

 26 27  0  0  0  0            999 V2000
    2.4913   -0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -2.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   -2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04924

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)

> <INCHI_KEY>
QQQIECGTIMUVDS-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O4

> <MOLECULAR_WEIGHT>
358.4314

> <EXACT_MASS>
358.18925733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58234409219797

> <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-dimethoxybenzamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3176660186666673

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.712448883855583

> <JCHEM_PKA_STRONGEST_BASIC>
8.771536344487863

> <JCHEM_POLAR_SURFACE_AREA>
60.03000000000001

> <JCHEM_REFRACTIVITY>
102.05439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itopride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04924

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Itopride

> <SYNONYMS>
Itopride; N-(p-(2-(Dimethylamino)ethoxy)benzyl)veratramide

> <INTERNATIONAL_BRANDS>
Ganaton; Itax; Itogard; Itomed

> <SALTS>
Itopride hydrochloride

$$$$