Mrv1909 05011918022D          

 31 34  0  0  0  0            999 V2000
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
DBMET02458

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H25Cl2N3O3/c24-22-19(6-7-20(29)23(22)25)28-12-10-27(11-13-28)9-1-2-14-31-17-5-3-16-4-8-21(30)26-18(16)15-17/h3,5-7,15H,1-2,4,8-14H2/p+1

> <INCHI_KEY>
WOWKUIDGYLWLDT-UHFFFAOYSA-O

> <FORMULA>
C23H26Cl2N3O3

> <MOLECULAR_WEIGHT>
463.38

> <EXACT_MASS>
462.1345735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06110078657129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,3-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}-1lambda5-piperazin-1-ylium

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.13375441386158826

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.512108304301966

> <JCHEM_PKA_STRONGEST_BASIC>
4.614040869550475

> <JCHEM_POLAR_SURFACE_AREA>
61.65

> <JCHEM_REFRACTIVITY>
137.91699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02458

> <NAME>
Aripiprazole unnamed metabolite 1

$$$$