Mrv1902 04121920512D          

 23 26  0  0  0  0            999 V2000
    0.8063   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -2.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -2.5285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -3.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 13  1  0  0  0  0
  3 11  2  0  0  0  0
 12  3  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02402

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2N(=O)C2=C1C=C(C)S2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4OS/c1-12-11-13-16(20-9-7-19(2)8-10-20)18-14-5-3-4-6-15(14)21(22)17(13)23-12/h3-6,11,21H,7-10H2,1-2H3

> <INCHI_KEY>
RPCHIRUFCVWDPW-UHFFFAOYSA-N

> <FORMULA>
C17H20N4OS

> <MOLECULAR_WEIGHT>
328.43

> <EXACT_MASS>
328.135782454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.985356065395145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2lambda5,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-1.185999999999999

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.104428224640397

> <JCHEM_POLAR_SURFACE_AREA>
59.38

> <JCHEM_REFRACTIVITY>
105.63589999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-yl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02402

> <NAME>
N-oxide olanzapine

$$$$