MNX
  Mrv0541 02231216012D          

 20 22  0  0  0  0            999 V2000
    1.6955   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    1.7164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8768    2.1289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4479    2.1289    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 16  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
  5  6  2  0  0  0  0
  7  8  1  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 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
DB02170

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C2=C1C(=O)C1=C(O)C=CC=C1O2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H

> <INCHI_KEY>
ZOHCDJRFYXKEQW-UHFFFAOYSA-N

> <FORMULA>
C13H7NO6

> <MOLECULAR_WEIGHT>
273.1978

> <EXACT_MASS>
273.027336961

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0631121237674344

> <JCHEM_AVERAGE_POLARIZABILITY>
24.47458444412968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-4-nitro-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.5924937663333334

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.671532220585662

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1237559463555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8654955287615054

> <JCHEM_POLAR_SURFACE_AREA>
109.9

> <JCHEM_REFRACTIVITY>
67.0986

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02170

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One

$$$$