Mrv1652302241718322D          

 24 26  0  0  0  0            999 V2000
   -1.6049    3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    2.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    0.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -1.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -0.4977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 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
 17 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002286

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN4.ClH/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18;/h2-7,12,20H,8-11H2,1H3;1H

> <INCHI_KEY>
ARWPDHKDEREYEE-UHFFFAOYSA-N

> <FORMULA>
C18H20Cl2N4

> <MOLECULAR_WEIGHT>
363.29

> <EXACT_MASS>
362.1065021

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69601501107656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene hydrochloride

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.400241024333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.900124965902936

> <JCHEM_PKA_STRONGEST_BASIC>
7.3510090653561635

> <JCHEM_POLAR_SURFACE_AREA>
30.869999999999997

> <JCHEM_REFRACTIVITY>
97.3565

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002286

> <NAME>
Clozapine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00363

> <DRUG_NAME>
Clozapine

> <CAS_NUMBER>
54241-01-9

> <UNII>
80862U56A3

$$$$