Mrv1572004221605292D          

 27 27  0  0  0  0            999 V2000
    5.7707   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -0.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -0.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -1.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  4  0  0  0
 21 20  2  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019181

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O4.ClH/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);1H

> <INCHI_KEY>
ZTOUXLLIPWWHSR-UHFFFAOYSA-N

> <FORMULA>
C20H27ClN2O4

> <MOLECULAR_WEIGHT>
394.9

> <EXACT_MASS>
394.1659351

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.295620193772635

> <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-dimethoxybenzene-1-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.05114025944065

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.02066849824898

> <JCHEM_PKA_STRONGEST_BASIC>
8.856827785368544

> <JCHEM_POLAR_SURFACE_AREA>
63.52000000000001

> <JCHEM_REFRACTIVITY>
102.57609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzenecarboximidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Itopride hydrochloride

> <CAS>
122892-31-3

$$$$