Mrv1909 01092019442D          

 32 33  0  0  0  0            999 V2000
    1.8819   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4529    1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4529    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  1  0  0  0  0
  9 26  2  0  0  0  0
 10 30  1  0  0  0  0
 13 11  1  6  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  6  0  0  0
 15 16  1  6  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04740

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(=O)[C@@H](C(O)=O)C1=CC=C(O)C=C1)C(OC)(C(O)=O)[C@@]1([H])OCC(=C)C(=N1)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+/m0/s1

> <INCHI_KEY>
ZTOQXKUYWZBJLG-LIXBPZJASA-N

> <FORMULA>
C18H18N2O10

> <MOLECULAR_WEIGHT>
422.346

> <EXACT_MASS>
422.096144788

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0028579547148975

> <JCHEM_AVERAGE_POLARIZABILITY>
38.035334475496064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{carboxy[(2S)-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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.067025728947237

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.462028241111147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9341722814876494

> <JCHEM_POLAR_SURFACE_AREA>
192.04999999999995

> <JCHEM_REFRACTIVITY>
95.75440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Moxalactam (hydrolyzed)

$$$$