973
  Mrv1718006111813442D          

 42 46  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  1  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
    9.4176    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   -0.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6554   -0.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0678    0.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6554    0.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8302    0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -1.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0679   -1.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0679    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555    2.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    1.7124    0.0000 O   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  1  1  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
  4 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 40  1  1  0  0  0
 40 42  2  0  0  0  0
 40 41  1  0  0  0  0
 34 39  1  6  0  0  0
 33 38  1  1  0  0  0
 32 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02118

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@H](O)C(O[C@@H](CC[C@@H]2[C@H](N(C2=O)C2=CC=C(F)C=C2)C2=CC=C(O)C=C2)C2=CC=C(F)C=C2)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(41-30-26(37)24(35)25(36)27(42-30)29(39)40)14-13-21-23(16-3-11-20(34)12-4-16)33(28(21)38)19-9-7-18(32)8-10-19/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24-,25-,26+,27-,30?/m1/s1

> <INCHI_KEY>
MPXLJVWGRVISEQ-FYYOBYOJSA-N

> <FORMULA>
C30H29F2NO9

> <MOLECULAR_WEIGHT>
585.557

> <EXACT_MASS>
585.181037844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.603304828609765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.1085668206666655

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.48351960030634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3605327988625056

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865074975453913

> <JCHEM_POLAR_SURFACE_AREA>
156.99

> <JCHEM_REFRACTIVITY>
141.1424000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02118

> <NAME>
SCH 488128

> <UNII>
E575Y24YTQ

$$$$