Mrv0541 02231217532D          

 30 31  0  0  1  0            999 V2000
    2.6706   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -2.4762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6264   -2.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -3.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9788   -2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -2.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -1.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -4.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -5.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -6.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6477   -1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -3.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -3.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245   -4.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -3.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -4.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 18  3  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04740

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@](NC(=O)[C@H](C(O)=O)C1=CC=C(O)C=C1)([C@H]1OCC(=C)C(=N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1

> <INCHI_KEY>
InChIKey=ZTOQXKUYWZBJLG-XNAIMREJSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46381504155836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
422.096144806

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N2O10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(R)-carboxy[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]methoxymethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5536509480000005

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
422.3429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.099512145837184

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4807720691993476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9341722649326445

> <JCHEM_POLAR_SURFACE_AREA>
192.04999999999998

> <JCHEM_REFRACTIVITY>
95.75439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moxalactam (hydrolyzed)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MOXALACTAM (HYDROLYZED)

$$$$