MOX
  Mrv0541 02231216182D          

 31 33  0  0  0  0            999 V2000
   -1.3177    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    0.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0157   -0.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9052    1.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    3.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    2.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    0.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -1.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5402   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -4.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  1  0  0  0
  3  6  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  1  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  6  0  0  0
 19 31  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02588

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C(O)=O)(C(=O)N[C@]1(OC)C(=O)N2C(C(O)=O)=C(C)CO[C@]12[H])C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/t11-,17+,18-/m0/s1

> <INCHI_KEY>
InChIKey=GYYVEEGHXUADBF-PDSMFRHLSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64557707367781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
406.101230184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N2O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R)-7-[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.3725692690000001

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
406.3435

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7685354084987286

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0182640507193765

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018321822367393

> <JCHEM_POLAR_SURFACE_AREA>
162.69999999999996

> <JCHEM_REFRACTIVITY>
94.3747

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Moxalactam Derivative

$$$$