Mrv1652310051713272D          

 22 26  0  0  0  0            999 V2000
    1.7908    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 20 12  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(O)C2=C(C=C1)C1OC3=CC4=C(OCO4)C=C3C1CO2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c17-10-2-1-7-15-9(5-19-16(7)14(10)18)8-3-12-13(21-6-20-12)4-11(8)22-15/h1-4,9,15,17-18H,5-6H2

> <INCHI_KEY>
GGIPOZCJJKKBBV-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.266

> <EXACT_MASS>
300.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.531565258329472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaene-16,17-diol

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9865628080000004

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.96255714437671

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464417022855535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.37111105714946

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
74.34570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaene-16,17-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0183891

> <GENERIC_NAME>
4-hydroxymaackiain

$$$$