HNA
  Mrv0541 02231216382D          

 21 23  0  0  0  0            999 V2000
    1.5106   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    1.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    1.6733    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7961    2.0858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2250    2.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
DB03035

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(O)C=CC(=C1C2=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H

> <INCHI_KEY>
InChIKey=RIYCICFDXLNQPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.5113021121825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
285.027336961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H7NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
3.5515596206666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
285.2085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.684992523385775

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.114786251662795

> <JCHEM_PKA_STRONGEST_BASIC>
-5.19719400919108

> <JCHEM_POLAR_SURFACE_AREA>
120.41999999999999

> <JCHEM_REFRACTIVITY>
72.4375

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-1-nitroanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,8-Di-Hydroxy-4-Nitro-Anthraquinone

$$$$