Mrv1652312081619472D          

 24 26  0  0  0  0            999 V2000
   -1.3346    3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    2.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    0.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -0.4977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    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
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001429

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H

> <INCHI_KEY>
JSXBVMKACNEMKY-UHFFFAOYSA-N

> <FORMULA>
C18H19Cl2N3O

> <MOLECULAR_WEIGHT>
364.27

> <EXACT_MASS>
363.0905176

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.991449461705834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.4606024319999995

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.175142289779229

> <JCHEM_POLAR_SURFACE_AREA>
28.07

> <JCHEM_REFRACTIVITY>
95.1111

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001429

> <NAME>
Loxapine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00408

> <DRUG_NAME>
Loxapine

> <CAS_NUMBER>
54810-23-0

> <UNII>
376MYL4MAL

$$$$