Mrv1652306212100453D          

 51 53  0  0  0  0            999 V2000
    6.3201   -0.2531   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -1.3470   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9249   -2.7338   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -1.0507    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -0.9058    2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -1.0552    2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -0.6209    3.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -0.4677    3.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   -0.5935    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -0.9165    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -1.0844   -0.6586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8034   -1.0538   -0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2596   -0.0214    0.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2310    0.3988    0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2229   -0.7772   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    1.1410   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    1.4048    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3852    0.9470    2.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0962    0.6337    2.7205 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6398   -0.4529    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0927   -1.8330    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -0.4230   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.2236    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    0.7351   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -1.3622   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -2.9653   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673   -3.5086   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -2.8108    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461   -0.9223    3.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -0.5182    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.2643    3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   -2.0370   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -0.2714   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.8304   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -2.0514   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    0.9040    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -1.2589    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -1.5409   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -0.4295   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.4703   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    1.5816   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    1.9565   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    1.6115    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    2.3655    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    1.7425    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    0.0789    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    0.3317    3.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.5617    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -2.6527    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.8841    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -2.0668    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 13  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 14  1  0  0  0  0
 20 21  1  1  0  0  0
 20  9  1  0  0  0  0
 14 15  1  6  0  0  0
 13 12  1  0  0  0  0
 14 16  1  0  0  0  0
 12 11  1  0  0  0  0
 13 36  1  6  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  4  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 20 19  1  0  0  0  0
  2  3  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  6 29  1  0  0  0  0
  2 25  1  6  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1

> <INCHI_KEY>
ZRVDANDJSTYELM-FXAWDEMLSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.459

> <EXACT_MASS>
286.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44705297771703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4bS,8aS)-4b,8,8-trimethyl-1-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.253506807333332

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.767814295710068

> <JCHEM_PKA_STRONGEST_BASIC>
-5.204691040030707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
89.7077

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
totarol

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0040648

> <GENERIC_NAME>
totarol

$$$$