973
  Mrv1718006111813372D          

 42 46  0  0  1  0            999 V2000
    1.6512    0.2832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8308    3.8558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -3.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    0.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    0.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5349   -0.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9431    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8308    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -3.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3912   -4.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1057   -5.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8203   -4.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6766   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -6.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -2.7748    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  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
  5 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 33 40  1  1  0  0  0
 40 42  2  0  0  0  0
 40 41  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  1  0  0  0
 36 39  1  6  0  0  0
 32 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02117

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2=CC=C(C=C2)[C@@H]2[C@@H](CCC(=O)C3=CC=C(F)C=C3)C(=O)N2C2=CC=C(F)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H27F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21,23-27,30,35-37H,13-14H2,(H,39,40)/t21-,23-,24+,25+,26-,27+,30?/m1/s1

> <INCHI_KEY>
YLCUCLKTGSVDDA-REMCZNLMSA-N

> <FORMULA>
C30H27F2NO9

> <MOLECULAR_WEIGHT>
583.541

> <EXACT_MASS>
583.165387779

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.34177151799475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.6977700863333323

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216783443535622

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228285410580089

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377099

> <JCHEM_POLAR_SURFACE_AREA>
153.83

> <JCHEM_REFRACTIVITY>
140.14450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02117

> <NAME>
SCH 57871-glucuronide

$$$$