Mrv1718009181800542D          

 29 29  0  0  0  0            999 V2000
    2.1968   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3768    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -0.0412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.0412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2  9  1  0  0  0  0
 16 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  4 11  1  0  0  0  0
 22 23  2  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002802

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.COC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O2.2ClH/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20;;/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3;2*1H

> <INCHI_KEY>
XWOXAKBQEMQMFH-UHFFFAOYSA-N

> <FORMULA>
C23H34Cl2N2O2

> <MOLECULAR_WEIGHT>
441.44

> <EXACT_MASS>
440.1997337

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56694903402565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.192783822999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.330490338844173

> <JCHEM_POLAR_SURFACE_AREA>
24.940000000000005

> <JCHEM_REFRACTIVITY>
112.30080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cutamesine dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002802

> <NAME>
Cutamesine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB06618

> <DRUG_NAME>
Cutamesine

> <CAS_NUMBER>
165377-44-6

> <UNII>
B66RO93FXQ

$$$$