Mrv1909 08132015542D          

 21 22  0  0  0  0            999 V2000
    0.1147    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    2.4749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.3707    0.0000 Cl  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  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 10  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002975

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCCN1C2=C(SC3=CC=CN=C13)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S.ClH/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;/h3-5,7-10H,6,11-12H2,1-2H3;1H

> <INCHI_KEY>
CQJSAKJMCVSEGU-UHFFFAOYSA-N

> <FORMULA>
C16H20ClN3S

> <MOLECULAR_WEIGHT>
321.87

> <EXACT_MASS>
321.1066465

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949052486443678

> <JCHEM_AVERAGE_POLARIZABILITY>
32.20130814464811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3,5,7,11,13-hexaen-2-yl}propyl)amine hydrochloride

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.3077406689999993

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196944222144026

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
87.10810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002975

> <NAME>
Prothipendyl hydrochloride

> <DRUG_DRUGBANK_ID>
DB12958

> <DRUG_NAME>
Prothipendyl

> <CAS_NUMBER>
1225-65-6

> <UNII>
7610629RVH

$$$$