Mrv1909 09191915532D          

 28 31  0  0  0  0            999 V2000
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    3.2145   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8843   -3.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8849    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1704    1.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    4.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4560    3.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -3.0533    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
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
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 24 12  1  0  0  0  0
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 27 16  1  0  0  0  0
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 28 20  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02795

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2S(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

> <INCHI_KEY>
FXJNLPUSSHEDON-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.51

> <EXACT_MASS>
399.161662851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.359794916456146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2lambda4-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.306233792333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227694025931

> <JCHEM_PKA_STRONGEST_BASIC>
6.93005791109406

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
115.45709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-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>
0

> <DRUGBANK_ID>
DBMET02795

> <NAME>
Quetiapine sulfoxide

> <UNII>
1CW92313VM

$$$$