69745
  -OEChem-06012017463D

 27 27  0     1  0  0  0  0  0999 V2000
    2.0844    2.1805    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -2.3996    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -0.3428   -0.9454 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1062   -0.6599    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    0.3511    0.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -0.3584    0.0965 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9046    0.9769   -0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8483   -0.1256    0.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4361    0.6233   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.4280   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    0.6398   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.2905    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    0.3132   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.0362    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.0249    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.2116   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.3301    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -1.2767   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.8452   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.9007   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.2868    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    1.2369    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    0.5525   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.3322   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -0.2923    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    2.8335    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -2.5460    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DBMET03167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1

> <INCHI_KEY>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

> <FORMULA>
C9H12N2O4

> <MOLECULAR_WEIGHT>
212.205

> <EXACT_MASS>
212.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9823544326110656

> <JCHEM_AVERAGE_POLARIZABILITY>
20.472760341658116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.2216714426666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.148967350740767

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587291475451543

> <JCHEM_PKA_STRONGEST_BASIC>
8.745632192959851

> <JCHEM_POLAR_SURFACE_AREA>
109.62

> <JCHEM_REFRACTIVITY>
52.7769

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 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

$$$$