Mrv1652302241718332D          

 22 23  0  0  0  0            999 V2000
   -1.1227    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    2.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  8 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  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002345

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;

> <INCHI_KEY>
MHNSPTUQQIYJOT-CULRIWENSA-N

> <FORMULA>
C19H22ClNO

> <MOLECULAR_WEIGHT>
315.84

> <EXACT_MASS>
315.138992

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.739924779894444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[(2Z)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]propyl})amine hydrochloride

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.8399740746666673

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738298749509

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.2448

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl({3-[(2Z)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]propyl})amine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002345

> <NAME>
Cidoxepin hydrochloride

> <DRUG_DRUGBANK_ID>
DB14750

> <DRUG_NAME>
Cidoxepin

> <CAS_NUMBER>
25127-31-5

> <UNII>
XI27WMG8QK

$$$$