Mrv1572004221605362D          

 21 22  0  0  0  0            999 V2000
   -1.2146   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -2.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    1.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000907

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S.ClH/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;/h4-10,12H,11H2,1-3H3;1H

> <INCHI_KEY>
RQHCFTORMXCNGP-UHFFFAOYSA-N

> <FORMULA>
C16H20ClN3S

> <MOLECULAR_WEIGHT>
321.87

> <EXACT_MASS>
321.1066465

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.57782779842367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(1-{9-thia-2,4-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propan-2-yl)amine hydrochloride

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.664355954666666

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.911520423049208

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
86.6615

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isothipendyl hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000907

> <NAME>
Isothipendyl hydrochloride

> <DRUG_DRUGBANK_ID>
DB08802

> <DRUG_NAME>
Isothipendyl

> <CAS_NUMBER>
1225-60-1

> <UNII>
953AP1LBV8

$$$$