Mrv0541 08221314502D          

 21 22  0  0  0  0            999 V2000
    1.2146   -3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -2.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    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
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 13  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 11  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000641

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-11,20H,6,12-14H2,1H3;1H

> <INCHI_KEY>
SHAYBENGXDALFF-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN

> <MOLECULAR_WEIGHT>
299.838

> <EXACT_MASS>
299.144077416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996625227714572

> <JCHEM_AVERAGE_POLARIZABILITY>
31.53971757548149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine hydrochloride

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.426486977666667

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608936862953

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
96.21249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000641

> <NAME>
Nortriptyline hydrochloride

> <DRUG_DRUGBANK_ID>
DB00540

> <DRUG_NAME>
Nortriptyline

> <CAS_NUMBER>
894-71-3

> <UNII>
00FN6IH15D

$$$$