Mrv1652310211600052D          

 29 32  0  0  0  0            999 V2000
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    3.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    4.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    3.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    3.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    5.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229    6.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    6.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    6.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    5.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    5.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12361

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=COC2=CC=CC=C2C(=O)N1CCCCN1CCC(=CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2

> <INCHI_KEY>
URMTUEWUIGOJBW-UHFFFAOYSA-N

> <FORMULA>
C23H24ClN3O2

> <MOLECULAR_WEIGHT>
409.91

> <EXACT_MASS>
409.1557047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.08280745168728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-4-(4-{1',2',3',6'-tetrahydro-[2,4'-bipyridine]-1'-yl}butyl)-4,5-dihydro-1,4-benzoxazepin-5-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.7519134153333336

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.480133291010649

> <JCHEM_POLAR_SURFACE_AREA>
45.67

> <JCHEM_REFRACTIVITY>
126.13359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piclozotan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12361

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Piclozotan

> <SYNONYMS>
Piclozotan

$$$$