3559
  -OEChem-10051719163D

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    2.4552   -0.9541   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.8940    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.8337   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.9277    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.3371    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    0.2547   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -1.7227    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -0.9664   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    1.3792    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -1.7286    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146   -1.0632   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351    1.2823    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.8510   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    0.0611    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -0.2595   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -0.9445    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    0.9506   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149   -0.3905    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6502    1.5046   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608    0.8341    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -1.7553    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00502

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

> <INCHI_KEY>
LNEPOXFFQSENCJ-UHFFFAOYSA-N

> <FORMULA>
C21H23ClFNO2

> <MOLECULAR_WEIGHT>
375.864

> <EXACT_MASS>
375.140134897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9173491184847147

> <JCHEM_AVERAGE_POLARIZABILITY>
39.147554540280176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6611138006666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.61580376223314

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.963888129508355

> <JCHEM_PKA_STRONGEST_BASIC>
8.045287779719633

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
102.59190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$