Mrv0541 05041410322D          

 26 30  0  0  1  0            999 V2000
    1.8862    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5376    0.0262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4695    0.7656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6963   -0.6613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8105   -0.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3295    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -0.1141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5857    0.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4815   -0.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9413    1.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13  3  1  6  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 14 18  1  6  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  6  1  0  0  0  0
 15 21  1  6  0  0  0
  6 22  1  1  0  0  0
  7 23  1  6  0  0  0
  8 24  1  6  0  0  0
  9 25  1  6  0  0  0
 10 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0051949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3(O)[C@@]4([H])C(=O)O[C@@]([H])([C@@]5([H])OC(=O)[C@]1(O2)[C@@]35C)[C@@]4([H])C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1

> <INCHI_KEY>
PIMZUZSSNYHVCU-YKWPQBAZSA-N

> <FORMULA>
C15H16O6

> <MOLECULAR_WEIGHT>
292.2839

> <EXACT_MASS>
292.094688244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.970489243902797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1⁹,¹².0³,⁵.0⁵,¹³]tetradecane-6,11-dione

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.0031599750000005436

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.610566740986098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.40653810749268

> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001

> <JCHEM_REFRACTIVITY>
66.3301

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picrotoxinin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0051949

> <GENERIC_NAME>
Picrotoxinin

$$$$