15443
  -OEChem-10051722113D

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    0.8333   -1.9460    0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.3656    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.2247    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.4411   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.2394    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.1581   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.9827    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.1408    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -2.8115   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757    0.4937   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -1.7336    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    0.5813   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.4418   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.0837   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    1.4307   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    2.0395    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    2.1771   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.6259    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    0.4112   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.8972    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    1.6826   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    2.4255    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -1.1683   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.1971   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -3.0210    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -2.6132    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3924    0.6559   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.2602    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.2697    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -3.9507   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6009   -0.0095   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5085   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11376

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C(=O)CCCN1CCN(CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2

> <INCHI_KEY>
XTKDAFGWCDAMPY-UHFFFAOYSA-N

> <FORMULA>
C19H22FN3O

> <MOLECULAR_WEIGHT>
327.403

> <EXACT_MASS>
327.174690503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.194250533790424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.2057925916666665

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.395237469376603

> <JCHEM_PKA_STRONGEST_BASIC>
7.162784713484251

> <JCHEM_POLAR_SURFACE_AREA>
36.440000000000005

> <JCHEM_REFRACTIVITY>
94.2658

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azaperone

> <JCHEM_VEBER_RULE>
1

$$$$