2448
  -OEChem-10051722453D

 49 51  0     0  0  0  0  0  0999 V2000
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   -8.7751    1.3632    0.4297 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4608   -0.3826    0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.3623   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.9523   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    0.8939    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.8322   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.9273    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -0.3375    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    0.2563   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -1.7229    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.9644   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.3805    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -1.7290    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -1.0615   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290    1.2835    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.8503   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624    0.0624    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -0.2594   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -0.9452    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    0.9508   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215   -0.3921    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575    1.5040   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5680    0.8326    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -1.7543    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -1.2670   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    1.9155    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.2686    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5682   -0.1674   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3855    0.4033    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9769    1.4923   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -1.8660   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1869   -2.0197   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023    2.1693    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12401

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H23BrFNO2/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>
RKLNONIVDFXQRX-UHFFFAOYSA-N

> <FORMULA>
C21H23BrFNO2

> <MOLECULAR_WEIGHT>
420.322

> <EXACT_MASS>
419.08962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.36510268376796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.825821749666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.398219369428418

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97155974791741

> <JCHEM_PKA_STRONGEST_BASIC>
8.067833821175004

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
105.40989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromperidol

> <JCHEM_VEBER_RULE>
0

$$$$