973
  Mrv1718006111813342D          

 30 33  0  0  1  0            999 V2000
    1.6506    0.2833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8301    3.8558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -3.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    0.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342   -0.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9425    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8301    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  2  0  0  0  0
 14  4  2  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02116

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02116

> <NAME>
SCH 57871

> <UNII>
9D3ASE5ZPY

$$$$