Mrv1909 08132015532D          

 22 22  0  0  0  0            999 V2000
   -0.7705    0.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    2.4826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    0.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.2103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    0.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 14  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 20 19  1  0  0  0  0
  3  5  1  0  0  0  0
 13 20  2  0  0  0  0
 12 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002976

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.CN(C)CCCN1C2=C(SC3=C1N=CC=C3)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S.ClH.H2O/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;1H2

> <INCHI_KEY>
YATJECIBCQMRMY-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3OS

> <MOLECULAR_WEIGHT>
339.88

> <EXACT_MASS>
339.1172112

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949052486443678

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21387682091945

> <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(8),4,6,11,13-hexaen-2-yl}propyl)amine hydrate 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>
87.10810000000002

> <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>
DBSALT002976

> <NAME>
Prothipendyl hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB12958

> <DRUG_NAME>
Prothipendyl

> <CAS_NUMBER>
70145-94-7

> <UNII>
9G1ILH80SA

$$$$