2805
  -OEChem-10051722003D

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   -6.0049   -1.8263    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760    0.5972    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148   -0.4162   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.4951   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -0.5446    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -0.0723    0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363   -0.5705    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.3578    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.3099    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -1.2720   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    2.3921    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    1.5972   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.7671    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -1.7293   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    3.7093    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.9144   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -1.4768   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    3.9703   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -3.1407    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -2.1901   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7013   -2.5537   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0171   -2.5159    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -0.6240    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    0.4822    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.1308    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8636   -1.4706   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    2.2018    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1214   -2.2788   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(C=C1)C(OCCN1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2

> <INCHI_KEY>
FLNXBVJLPJNOSI-UHFFFAOYSA-N

> <FORMULA>
C20H24ClNO

> <MOLECULAR_WEIGHT>
329.864

> <EXACT_MASS>
329.154642102

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9850791635426627

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2302035988786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.1063180699999995

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.819677962712234

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
96.87379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$