Mrv1533004171510532D          

 23 27  0  0  0  0            999 V2000
    6.5302    3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    2.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    2.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC2=C1OCC1=C2OC2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O6/c1-19-17-11(18)3-2-8-15-10(6-20-16(8)17)9-4-13-14(22-7-21-13)5-12(9)23-15/h2-5,18H,6-7H2,1H3

> <INCHI_KEY>
GCMNUBMUFAKPBL-UHFFFAOYSA-N

> <FORMULA>
C17H12O6

> <MOLECULAR_WEIGHT>
312.277

> <EXACT_MASS>
312.063388106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.930832681205693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-16-ol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.4551486183333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.51237450168158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8799888820684534

> <JCHEM_POLAR_SURFACE_AREA>
70.29

> <JCHEM_REFRACTIVITY>
79.1416

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-16-ol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0056740

> <GENERIC_NAME>
3-Hydroxy-4-methoxy-8,9-methylenedioxypterocarpene

$$$$