Mrv1652301121721432D          

 27 28  0  0  0  0            999 V2000
   -4.6725    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    1.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    0.5151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    0.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -1.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -1.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002148

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O2.ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H

> <INCHI_KEY>
DGOCVISYYYQFEP-UHFFFAOYSA-N

> <FORMULA>
C19H30ClN5O2

> <MOLECULAR_WEIGHT>
395.93

> <EXACT_MASS>
395.2088029

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.919436086111865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4-dimethyl-1-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}piperidine-2,6-dione hydrochloride

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.3513217683333338

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.620561412370311

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
101.49080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gepirone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002148

> <NAME>
Gepirone Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12184

> <DRUG_NAME>
Gepirone

> <CAS_NUMBER>
83928-66-9

> <UNII>
80C9L8EP6V

$$$$