Mrv0541 08221314122D          

 23 24  0  0  0  0            999 V2000
   -3.2987   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    1.7900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -0.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  2  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
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 21  2  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000028

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H

> <INCHI_KEY>
WIMWMKZEIBHDTH-UHFFFAOYSA-N

> <FORMULA>
C19H24Cl2N2

> <MOLECULAR_WEIGHT>
351.313

> <EXACT_MASS>
350.131654192

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936864894632765

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15247617952071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.882613470666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697706986717

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.41039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000028

> <NAME>
Clomipramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01242

> <DRUG_NAME>
Clomipramine

> <CAS_NUMBER>
17321-77-6

> <UNII>
2LXW0L6GWJ

$$$$