Mrv0541 08221314092D          

 29 31  0  0  0  0            999 V2000
   -4.9157    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  2  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000313

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H

> <INCHI_KEY>
RICLFGYGYQXUFH-UHFFFAOYSA-N

> <FORMULA>
C21H32ClN5O2

> <MOLECULAR_WEIGHT>
421.964

> <EXACT_MASS>
421.224453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.806844006863914

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20765793505831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione hydrochloride

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.7767331956666652

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.620561412370418

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
108.89059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000313

> <NAME>
Buspirone hydrochloride

> <DRUG_DRUGBANK_ID>
DB00490

> <DRUG_NAME>
Buspirone

> <CAS_NUMBER>
33386-08-2

> <UNII>
207LT9J9OC

$$$$