Mrv1909 02112116402D          

 22 24  0  0  0  0            999 V2000
    3.7661   -0.2003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 13  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
  3 13  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000482

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N.ClH/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15,21H,6,11-14H2,1H3;1H

> <INCHI_KEY>
NZDMFGKECODQRY-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN

> <MOLECULAR_WEIGHT>
313.864

> <EXACT_MASS>
313.15972748

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997135341754961

> <JCHEM_AVERAGE_POLARIZABILITY>
33.56567756951316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9(14),10,12-hexaen-1-yl}propyl)amine hydrochloride

> <JCHEM_LOGP>
4.372104774333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.542802753774973

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
99.30170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000482

> <NAME>
Maprotiline hydrochloride

> <DRUG_DRUGBANK_ID>
DB00934

> <DRUG_NAME>
Maprotiline

> <CAS_NUMBER>
10347-81-6

> <UNII>
7C8J54PVFI

$$$$