Mrv0541 05061307202D          

 21 25  0  0  0  0            999 V2000
    0.4790   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -2.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C=C1)C1COC3=C(C=C4C=COC4=C3)C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2

> <INCHI_KEY>
UUDOMPYHVUEXEE-UHFFFAOYSA-N

> <FORMULA>
C17H12O4

> <MOLECULAR_WEIGHT>
280.2748

> <EXACT_MASS>
280.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.989906572147618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.826018062666666

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552920891998637

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9768808953323282

> <JCHEM_POLAR_SURFACE_AREA>
51.83000000000001

> <JCHEM_REFRACTIVITY>
75.43900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0047725

> <GENERIC_NAME>
Neodunol

$$$$