3351
  -OEChem-10061700303D

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    5.7996    0.3776   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3537   -0.5438    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(OCC(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2

> <INCHI_KEY>
BFUJHVVEMMWLHC-UHFFFAOYSA-N

> <FORMULA>
C20H21ClN2O4

> <MOLECULAR_WEIGHT>
388.85

> <EXACT_MASS>
388.1189849

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.488727548071935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.732838216666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.56307707676951

> <JCHEM_PKA_STRONGEST_BASIC>
6.09123718060121

> <JCHEM_POLAR_SURFACE_AREA>
51.24000000000001

> <JCHEM_REFRACTIVITY>
101.45579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fipexide

> <JCHEM_VEBER_RULE>
0

$$$$