55191
  -OEChem-10051722423D

 55 57  0     0  0  0  0  0  0999 V2000
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    2.4292   -1.1144   -1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7134    0.3371   -0.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7469   -1.3293   -0.9935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -0.3345    1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -1.8977    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.5824    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -2.0923   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    3.1247    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.4619   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.9015   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2649    2.1073    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    1.7357   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.6085    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.9263   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084   -3.0556    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -1.8975    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    0.3051   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    0.8351    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -0.4510    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -2.1276   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748   -1.1633    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5749   -2.9929   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5305    1.2697   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    2.3575   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    3.8133   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    2.7783   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2880   -4.0201    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973   -2.9377    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -2.8463    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -1.0974    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.7646    2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12184

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QOIGKGMMAGJZNZ-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O2/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

> <INCHI_KEY>
QOIGKGMMAGJZNZ-UHFFFAOYSA-N

> <FORMULA>
C19H29N5O2

> <MOLECULAR_WEIGHT>
359.474

> <EXACT_MASS>
359.232125194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.93483528372011

> <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

> <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

> <JCHEM_VEBER_RULE>
0

$$$$