Mrv1909 08112015152D          

 27 28  0  0  0  0            999 V2000
    2.5966   -2.6730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -2.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -3.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002959

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2.CH4O3S/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;1-5(2,3)4/h4-11,16H,12-15H2,1-3H3;1H3,(H,2,3,4)

> <INCHI_KEY>
KPPOZKAGJSXVND-UHFFFAOYSA-N

> <FORMULA>
C21H30N2O3S

> <MOLECULAR_WEIGHT>
390.54

> <EXACT_MASS>
390.197714008

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962246347802459

> <JCHEM_AVERAGE_POLARIZABILITY>
35.671602589170114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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}-2-methylpropyl)dimethylamine; methanesulfonic acid

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.7578923536666675

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368596207449

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.02200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002959

> <NAME>
Trimipramine mesylate

> <DRUG_DRUGBANK_ID>
DB00726

> <DRUG_NAME>
Trimipramine

> <CAS_NUMBER>
25332-13-2

> <UNII>
Y62G268P6X

$$$$