Mrv1909 09191915392D          

 21 24  0  0  0  0            999 V2000
    2.3199    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -2.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02793

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CN(CCN1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2

> <INCHI_KEY>
JLOAJISUHPIQOX-UHFFFAOYSA-N

> <FORMULA>
C17H17N3S

> <MOLECULAR_WEIGHT>
295.4

> <EXACT_MASS>
295.114318733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21369291430499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.1619720989999998

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.825947730671825

> <JCHEM_POLAR_SURFACE_AREA>
27.630000000000003

> <JCHEM_REFRACTIVITY>
91.4549

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02793

> <NAME>
N-desalkylquetiapine

> <UNII>
V3H1ZVV9S6

$$$$