Mrv1533004241508322D          

 26 31  0  0  0  0            999 V2000
    1.4797   -4.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -4.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -4.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -5.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -5.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -4.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -3.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7520   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -4.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264   -4.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -4.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -3.4275    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 13 21  1  0  0  0  0
 11 22  1  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=CC4=C(OCO4)C=C2C1CO3

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O5/c1-21(2)4-3-11-5-13-16(7-15(11)26-21)22-9-14-12-6-18-19(24-10-23-18)8-17(12)25-20(13)14/h3-8,14,20H,9-10H2,1-2H3

> <INCHI_KEY>
OYJSNPOSPVUTQQ-UHFFFAOYSA-N

> <FORMULA>
C21H18O5

> <MOLECULAR_WEIGHT>
350.37

> <EXACT_MASS>
350.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93703982156481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo[12.10.0.0²,¹¹.0⁴,⁹.0¹⁵,²³.0¹⁷,²¹]tetracosa-2(11),3,5,9,15,17(21),22-heptaene

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.4943168533333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24664405366504

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
94.7773

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neorautenane

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0156589

> <GENERIC_NAME>
neorautenane

$$$$