Mrv2104 06072104362D          

 21 23  0  0  1  0            999 V2000
   17.0959  -17.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0625  -15.3858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0625  -16.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7768  -14.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3250  -16.6519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3250  -14.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7768  -16.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5776  -16.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4912  -15.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5776  -15.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7636  -14.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0625  -14.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2486  -14.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2419  -14.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4912  -16.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5044  -13.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9208  -17.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7456  -17.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735  -14.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6638  -13.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2541  -12.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  6  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  1  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002075

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]1(CCC2C(C1)=CCC1[C@@](C)(CO)CCC[C@]21C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16?,17?,18-,19+,20+/m0/s1

> <INCHI_KEY>
DUEINKIQNGZKPL-GNWGEKMJSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.287334495998127e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77972732378254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.594720823333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.652081483179046

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2013795592574859

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
90.39229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$