Mrv1652309022215382D          

 25 28  0  0  1  0            999 V2000
    3.7732   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7927    0.5141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2084   -0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.9106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8493    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    1.7950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8820    2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    1.2466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4695    2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.4220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0427    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    0.7966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3719    0.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.0268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4392    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  1  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0156427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2CC[C@@H]3[C@@H](O)[C@]2(C[C@@]3(C)O)C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h12-16,21-25H,5-9H2,1-4H3/t12-,13+,14+,15-,16-,18-,19+,20+/m1/s1

> <INCHI_KEY>
LLNZGRNLXLQFAC-KLKQSVAXSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79642824468162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,6S,8S,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadec-9-ene-3,4,6,14,16-pentol

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.3900036273333341

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.012642599874052

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059557338559785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.941598063702938

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
93.95270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,6S,8S,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadec-9-ene-3,4,6,14,16-pentol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0156427

> <GENERIC_NAME>
isograyanotoxin ii

$$$$