Mrv1909 06012021322D          

 20 20  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_ID>
DBMET03162

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](NC(=O)C(O)=O)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O7/c14-5-8(12-10(16)11(17)18)9(15)6-1-3-7(4-2-6)13(19)20/h1-4,8-9,14-15H,5H2,(H,12,16)(H,17,18)/t8-,9-/m1/s1

> <INCHI_KEY>
MFFIAAULUPYJRN-RKDXNWHRSA-N

> <FORMULA>
C11H12N2O7

> <MOLECULAR_WEIGHT>
284.224

> <EXACT_MASS>
284.064450734

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999844653408319

> <JCHEM_AVERAGE_POLARIZABILITY>
25.232430499779163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl}formic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.44323069466666654

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.519487398155665

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.26435841735169

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795174547965132

> <JCHEM_POLAR_SURFACE_AREA>
149.99999999999997

> <JCHEM_REFRACTIVITY>
64.0156

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03162

> <NAME>
Chloramphenicol Oxamic Acid

$$$$