Mrv0541 08221314212D          

 22 23  0  0  0  0            999 V2000
   -3.3725   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -0.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000099

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H

> <INCHI_KEY>
XZZXIYZZBJDEEP-UHFFFAOYSA-N

> <FORMULA>
C19H25ClN2

> <MOLECULAR_WEIGHT>
316.868

> <EXACT_MASS>
316.170626517

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936866200906083

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8959250936075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)dimethylamine hydrochloride

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.278568794333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196977071904843

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
90.60559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000099

> <NAME>
Imipramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00458

> <DRUG_NAME>
Imipramine

> <CAS_NUMBER>
113-52-0

> <UNII>
BKE5Q1J60U

$$$$