Mrv1572004221605392D          

 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
    0.6475    0.6213    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
   -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
   -0.0670    0.2088    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
    5.5089    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  2  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  1  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>
DBSALT001192

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCCCC1C2=CC=CC=C2C=CC2=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;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H

> <INCHI_KEY>
OGQDIIKRQRZXJH-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN

> <MOLECULAR_WEIGHT>
299.84

> <EXACT_MASS>
299.1440774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60017085258419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine hydrochloride

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.496811469000001

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.54323028083324

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.30339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protriptyline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001192

> <NAME>
Protriptyline hydrochloride

> <DRUG_DRUGBANK_ID>
DB00344

> <DRUG_NAME>
Protriptyline

> <CAS_NUMBER>
1225-55-4

> <UNII>
44665V00O8

$$$$