1238
  Mrv1909 05011920172D          

 30 33  0  0  0  0            999 V2000
   12.4232   -0.7979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8554    0.0216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653   -0.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    0.0327    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7135    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4327    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1456    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DBMET02463

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(=C1Cl)[N+]1=CCN(CCCCOC2=CC3=C(CCC(=O)N3)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,13,16H,1-2,7,9-12,14-15H2/p+1

> <INCHI_KEY>
DGHBPKISBROCKE-UHFFFAOYSA-O

> <FORMULA>
C23H26Cl2N3O2

> <MOLECULAR_WEIGHT>
447.38

> <EXACT_MASS>
446.1396589

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.44104790724961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,3-dichlorophenyl)-4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}-2,3,4,5-tetrahydro-1lambda5-pyrazin-1-ylium

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.013359278194921

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.512108303764006

> <JCHEM_PKA_STRONGEST_BASIC>
2.9963193361689426

> <JCHEM_POLAR_SURFACE_AREA>
44.58

> <JCHEM_REFRACTIVITY>
133.821

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl}-3,5-dihydro-2H-pyrazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02463

> <NAME>
Aripiprazole unnamed metabolite 6

$$$$