Mrv0541 04191212112D          

 22 25  0  0  0  0            999 V2000
    0.8062   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -2.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -2.5285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    1.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    1.7658    0.0000 C   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
M  END
> <DATABASE_ID>
FDB023585

> <DATABASE_NAME>
foodb

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

> <INCHI_KEY>
KVWDHTXUZHCGIO-UHFFFAOYSA-N

> <FORMULA>
C17H20N4S

> <MOLECULAR_WEIGHT>
312.432

> <EXACT_MASS>
312.14086735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37184031437682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),5,8,10,12-hexaene

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3884950820000004

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.174461666971585

> <JCHEM_PKA_STRONGEST_BASIC>
7.242439871833076

> <JCHEM_POLAR_SURFACE_AREA>
30.870000000000005

> <JCHEM_REFRACTIVITY>
93.87369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zyprexa

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023585

> <GENERIC_NAME>
Olanzapine

$$$$