Mrv1909 06012021532D          

 18 18  0  0  1  0            999 V2000
   -0.5902   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0191    0.7583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7336   -0.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    0.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -1.7166    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8387   -2.5416    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5531   -1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.4083    0.0000 C   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 13  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
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 16 10  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
DB02608

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02608

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00937

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]acetamide

$$$$