Mrv1572004221606212D          

 32 36  0  0  0  0            999 V2000
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -0.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 22  6  1  0  0  0  0
 22 21  2  0  0  0  0
 23  7  2  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 15 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  1  0  0  0
 18 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12833

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C1)[C@]1([H])C(=O)N(CCCCN3CCN(CC3)C3=NC=CC=N3)C(=O)[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-

> <INCHI_KEY>
CEIJFEGBUDEYSX-FZDBZEDMSA-N

> <FORMULA>
C21H29N5O2

> <MOLECULAR_WEIGHT>
383.496

> <EXACT_MASS>
383.232125194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.979463899016025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,7S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0²,⁶]decane-3,5-dione

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.4968144959999998

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.620561411994935

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
107.10889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tandospirone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12833

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tandospirone

> <SYNONYMS>
Tandospirone

$$$$