3822
  -OEChem-10051722463D

 51 54  0     0  0  0  0  0  0999 V2000
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    2.6852    0.1565   -2.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    1.0271    0.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    0.5849   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -0.5883   -1.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    1.6854    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8872    1.6763   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.3055    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    0.8080   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    1.2704   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -0.0369   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.4697    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.0592   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    0.4069    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -1.2309   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.2338    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -0.7421   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -0.3841    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844   -2.0220   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -0.3919    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919   -1.4113   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283   -1.5985    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -1.0601    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -1.5689    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    2.4101    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    0.1452    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.5539    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6891   -0.4850   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.1914    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    2.0559    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    1.7702   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    1.3520    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0348   -0.0040    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218   -1.8126   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12465

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)

> <INCHI_KEY>
FPCCSQOGAWCVBH-UHFFFAOYSA-N

> <FORMULA>
C22H22FN3O3

> <MOLECULAR_WEIGHT>
395.434

> <EXACT_MASS>
395.164519743

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.88583845464984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.609319796

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.566906004254218

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.424021035928964

> <JCHEM_PKA_STRONGEST_BASIC>
7.285732205758433

> <JCHEM_POLAR_SURFACE_AREA>
69.72

> <JCHEM_REFRACTIVITY>
109.10730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketanserin

> <JCHEM_VEBER_RULE>
0

$$$$