247978
  -OEChem-06012017533D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.2705    0.5247    2.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.3523   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    1.4713   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -0.6553   -0.1843 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9044    1.4109   -0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1381    0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    0.3066   -0.3556 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9530   -0.0642   -0.2047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9886   -0.3624    0.9634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4715   -0.1845    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.9903   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -1.2421    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.0320    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    0.6403   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -1.0784    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.1956   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    0.1404   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    0.3458    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    0.9669   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.3774    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.8971   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.7315   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.8499    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -2.1959    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    1.8689   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    0.4207    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.9223    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    2.1599   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -2.8772   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840    1.1278    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0380   -0.6189    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    0.3178    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
DB02608

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)/t10-,11-/m1/s1

> <INCHI_KEY>
PIVQDUYOEIAFDM-GHMZBOCLSA-N

> <FORMULA>
C11H14N2O5

> <MOLECULAR_WEIGHT>
254.2393

> <EXACT_MASS>
254.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0581654326974454e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.228712632598537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.40282483966666605

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.593390394536653

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.557489739782488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6660521729796105

> <JCHEM_POLAR_SURFACE_AREA>
112.69999999999999

> <JCHEM_REFRACTIVITY>
62.2207

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+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

$$$$