MR2
  Mrv0541 02241213562D          

 31 35  0  0  0  0            999 V2000
   -1.6073   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    2.9282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    0.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -3.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    3.3407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5361    3.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
M  CHG  2  25   1  30  -1
M  END
> <DATABASE_ID>
DB08204

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC3=C(C=CC1=C23)[N+]([O-])=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H

> <INCHI_KEY>
FLWABCQDXUKNQY-UHFFFAOYSA-N

> <FORMULA>
C24H15NO6

> <MOLECULAR_WEIGHT>
413.379

> <EXACT_MASS>
413.089937217

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008647989752137287

> <JCHEM_AVERAGE_POLARIZABILITY>
40.912987894574584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
5.282762402333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.759495278172945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.157435264588417

> <JCHEM_PKA_STRONGEST_BASIC>
-5.959855434108585

> <JCHEM_POLAR_SURFACE_AREA>
109.9

> <JCHEM_REFRACTIVITY>
113.80799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08204

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE

$$$$