9AR
  Mrv0541 02231216202D          

 26 29  0  0  0  0            999 V2000
    1.2550   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    1.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -2.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -2.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.7021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.9645    0.0000 N   0  3  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 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  25  -1  26   1
M  END
> <DATABASE_ID>
DB02636

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)

> <INCHI_KEY>
UCLGCTLOEZZSLA-UHFFFAOYSA-N

> <FORMULA>
C17H11NO8

> <MOLECULAR_WEIGHT>
357.2711

> <EXACT_MASS>
357.048466333

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017613472884717

> <JCHEM_AVERAGE_POLARIZABILITY>
33.462766336781094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.711763307000001

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.719613349244343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1529027250244175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538720836977815

> <JCHEM_POLAR_SURFACE_AREA>
128.36

> <JCHEM_REFRACTIVITY>
86.74609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02636

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid

$$$$