115237
  -OEChem-10051719333D

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    4.3437    1.0317    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -1.3307    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3

> <INCHI_KEY>
PMXMIIMHBWHSKN-UHFFFAOYSA-N

> <FORMULA>
C23H27FN4O3

> <MOLECULAR_WEIGHT>
426.4839

> <EXACT_MASS>
426.206718955

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832935319528752

> <JCHEM_AVERAGE_POLARIZABILITY>
45.94729442463925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7565551636666674

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.742356597192883

> <JCHEM_PKA_STRONGEST_BASIC>
8.76316652300069

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
116.04139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$