Mrv0541 08221314142D          

 21 22  0  0  0  0            999 V2000
   -3.5054   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -0.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -0.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  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
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15 11  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 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000042

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H

> <INCHI_KEY>
XAEWZDYWZHIUCT-UHFFFAOYSA-N

> <FORMULA>
C18H23ClN2

> <MOLECULAR_WEIGHT>
302.842

> <EXACT_MASS>
302.154976453

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990432207771537

> <JCHEM_AVERAGE_POLARIZABILITY>
32.045297882551864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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)(methyl)amine hydrochloride

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.895520857

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.018711766113656

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
85.31089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000042

> <NAME>
Desipramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01151

> <DRUG_NAME>
Desipramine

> <CAS_NUMBER>
58-28-6

> <UNII>
1Y58DO4MY1

$$$$