Mrv1652306261722582D          

 31 35  0  0  0  0            999 V2000
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   -3.2816   -1.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -2.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -1.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    2.3413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    0.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -3.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -4.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8132    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2521    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7675   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
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  7 25  1  0  0  0  0
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  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01502

> <DATABASE_NAME>
drugbank

> <SMILES>
OC12CCCCC1C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N4O3S/c28-21-18-8-3-4-10-23(18,30)22(29)27(21)12-6-5-11-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)31-24-20/h1-2,7,9,18,30H,3-6,8,10-16H2

> <INCHI_KEY>
HXAWRAUHOFHYIX-UHFFFAOYSA-N

> <FORMULA>
C23H30N4O3S

> <MOLECULAR_WEIGHT>
442.58

> <EXACT_MASS>
442.203862016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70799887302499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-3a-hydroxy-octahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.988023921333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.56989229924557

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33609451163862

> <JCHEM_PKA_STRONGEST_BASIC>
7.729482251229767

> <JCHEM_POLAR_SURFACE_AREA>
76.98

> <JCHEM_REFRACTIVITY>
121.69339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-3a-hydroxy-tetrahydro-4H-isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01502

> <NAME>
Hydroxyperospirone

$$$$