1493
  -OEChem-10051720373D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.4316   -1.7531    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    2.2955    0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2877    0.5621    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -0.3388    0.0020 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8270    1.6841   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.0571    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6931    0.4366    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0128    0.1845   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -0.1150   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    0.7269   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -1.1995   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.4991   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -2.0413   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.8057   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.1854   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -3.1215    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -2.7222    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  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
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <DATABASE_ID>
DB04528

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

> <INCHI_KEY>
UFBJCMHMOXMLKC-UHFFFAOYSA-N

> <FORMULA>
C6H4N2O5

> <MOLECULAR_WEIGHT>
184.1064

> <EXACT_MASS>
184.012021248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9968374200132113

> <JCHEM_AVERAGE_POLARIZABILITY>
14.56590514239629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dinitrophenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.549648873

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.501417185850722

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9106149571828706

> <JCHEM_POLAR_SURFACE_AREA>
106.50999999999999

> <JCHEM_REFRACTIVITY>
40.6799

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$