Mrv1652312081619462D          

 23 24  0  0  0  0            999 V2000
    1.1732   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001091

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CC1C2=CC=CC=C2CCC2=C1C=CC=C2)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N.ClH/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21;/h4-11,16,21H,12-15H2,1-3H3;1H

> <INCHI_KEY>
MCWAFEJHLHEFOD-UHFFFAOYSA-N

> <FORMULA>
C21H28ClN

> <MOLECULAR_WEIGHT>
329.91

> <EXACT_MASS>
329.1910276

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.63231751119601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)amine hydrochloride

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.4413538893333335

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.005979381820191

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
95.9531

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(2-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)amine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001091

> <NAME>
Butriptyline hydrochloride

> <DRUG_DRUGBANK_ID>
DB09016

> <DRUG_NAME>
Butriptyline

> <CAS_NUMBER>
5585-73-9

> <UNII>
LIJ2H8658W

$$$$