490
  Mrv0541 02271201082D          

 29 32  0  0  0  0            999 V2000
    9.0752   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00478

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O3/c27-17-4-5-21(14-17)15-18(28)26(19(29)16-21)9-2-1-8-24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,6-7,17,27H,1-2,4-5,8-16H2

> <INCHI_KEY>
RQGHABOPJRYOEZ-UHFFFAOYSA-N

> <FORMULA>
C21H31N5O3

> <MOLECULAR_WEIGHT>
401.5025

> <EXACT_MASS>
401.242689883

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8068440117911743

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0285903011323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.390014668666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.382107426535367

> <JCHEM_PKA_STRONGEST_BASIC>
7.620561412869022

> <JCHEM_POLAR_SURFACE_AREA>
89.87000000000002

> <JCHEM_REFRACTIVITY>
110.56009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00478

> <NAME>
3′-Hydroxybuspirone

$$$$