71351
  -OEChem-10061700053D

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    3.0649    0.2812    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.2832    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    0.2293   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.9908    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.0250   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6180   -0.2786    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3861    1.5319   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0032    0.0285   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    0.0531    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -2.0068    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362   -1.2339    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5148    0.8908    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -0.7120    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    1.2427    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5107   -0.5622   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5970   -1.0369   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    0.0050   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CN2C(=O)C(CCN3CCC(CC3)C3=NOC4=CC(F)=CC=C34)=C(C)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3

> <INCHI_KEY>
ZZQNEJILGNNOEP-UHFFFAOYSA-N

> <FORMULA>
C24H25FN4O2

> <MOLECULAR_WEIGHT>
420.488

> <EXACT_MASS>
420.196154224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.94875542097094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.175074108333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.789866989821705

> <JCHEM_POLAR_SURFACE_AREA>
61.940000000000005

> <JCHEM_REFRACTIVITY>
120.09270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ocaperidone

> <JCHEM_VEBER_RULE>
0

$$$$