Mrv2104 06072104362D          

 22 24  0  0  1  0            999 V2000
   19.6537  -13.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5440  -15.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5105  -13.0481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2248  -12.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5105  -13.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9392  -13.0481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7731  -14.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2248  -14.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7731  -12.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9392  -13.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2116  -11.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6899  -12.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256  -13.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6966  -11.7708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0256  -13.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5105  -12.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9524  -11.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3689  -15.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1937  -15.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215  -11.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1117  -11.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7021  -10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  6  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002074

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]1(CCC2[C@@]3(C)CCC[C@](C)(CO)C3CC[C@@]2(O)C1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-5-17(2)11-7-16-19(4)10-6-9-18(3,14-21)15(19)8-12-20(16,22)13-17/h5,15-16,21-22H,1,6-14H2,2-4H3/t15?,16?,17-,18+,19-,20+/m0/s1

> <INCHI_KEY>
RIQATFSOVFFVRX-LPLOCXIKSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.49

> <EXACT_MASS>
306.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1763361573955337e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.15139633967783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,7S,8aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-tetradecahydrophenanthren-8a-ol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.7630468096666663

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592349172626022

> <JCHEM_PKA_STRONGEST_BASIC>
0.07163757172309948

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.14739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,7S,8aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-decahydrophenanthren-8a-ol

> <JCHEM_VEBER_RULE>
0

$$$$