Mrv1572004121615122D          

 32 36  0  0  0  0            999 V2000
    1.3140    4.4609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -1.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -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    2.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    3.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -3.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8294   -3.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6141   -2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    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
   -1.5745   -1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -4.6185    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
    1.3562    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -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
   -0.5126   -0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -3.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 28  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  6  0  0  0
  8 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08922

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+

> <INCHI_KEY>
FBVFZWUMDDXLLG-HDICACEKSA-N

> <FORMULA>
C23H30N4O2S

> <MOLECULAR_WEIGHT>
426.58

> <EXACT_MASS>
426.208947396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.387715366871454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.7354490443333335

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.7294929975599675

> <JCHEM_POLAR_SURFACE_AREA>
56.75000000000001

> <JCHEM_REFRACTIVITY>
120.29339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perospirone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08922

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Perospirone

> <SYNONYMS>
cis-N-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)-1,2-cyclohexanedicarboximide; Perospirone; SM-9018

> <INTERNATIONAL_BRANDS>
Lullan

$$$$