9801494
  -OEChem-06111813343D

 49 52  0     1  0  0  0  0  0999 V2000
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    8.1852   -0.8842   -0.9523 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2599    2.8623    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2049    0.8329    0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    0.7230    1.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0689    0.0218    0.1416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5643    1.4873    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    1.6200    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -1.5008    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.7831    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    1.0592   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.2822   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -2.1305    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.6383    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    2.1253    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    0.2266   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -3.6646   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -3.5129    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -4.2799    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    2.3532   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    0.4547   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    0.9641   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121    1.5179   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -0.4070   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    1.7396   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -1.0373   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    1.1092   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -0.2792   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.0823    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.3577   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3914    0.2314    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.0714   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -1.8166   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9391    2.8042    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.6038   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -4.2508   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4550   -0.1938   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -1.0356    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  2 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02116

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1[C@@H](CCC(=O)C2=CC=C(F)C=C2)C(=O)N1C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21,23,28H,13-14H2/t21-,23-/m1/s1

> <INCHI_KEY>
UEPZDXMEEKCJSP-FYYLOGMGSA-N

> <FORMULA>
C24H19F2NO3

> <MOLECULAR_WEIGHT>
407.417

> <EXACT_MASS>
407.133299802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49620619397852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.6455636416666675

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.275058586855327

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.484303564399381

> <JCHEM_PKA_STRONGEST_BASIC>
-4.343917805065451

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
108.13270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$