12326001
  -OEChem-06012017323D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.7053    0.1619    2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.2049   -1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.5489   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    1.0369   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -0.5534   -0.1877 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5191    1.5785   -0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -0.7476    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.2462    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    0.4112   -0.2288 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.0787   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3797   -0.5404    0.8202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0848   -0.2876    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -0.8021   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -1.3477    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    0.9985    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -1.1148    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.2313   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    0.1747    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    0.5853   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.1964    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.9957   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -1.6044    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -0.6287   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.4350   -2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -1.0471    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -2.3561    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    1.8357    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.0080    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -1.9621    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    2.2491   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -2.5952   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925    0.8134    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DBMET03162

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MFFIAAULUPYJRN-RKDXNWHRSA-N/SDF?record_type=3d

> <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

$$$$