Mrv1652306202100053D          

 61 60  0  0  0  0            999 V2000
    1.3579   -4.4142    4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -3.5425    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -3.9718    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -5.3241    1.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0469   -5.8903    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1208    3.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7243   -1.1306    2.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2617    0.2484    2.9272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2794    1.3328    1.8261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0102    2.6983    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.0248    0.7057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7905    2.0383   -0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5364    2.2846   -1.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2105    1.0361   -1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5402    1.4346   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.2418   -2.7592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1758    1.0302   -3.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0456    0.1494   -4.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4794    0.8474   -6.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3711    2.0632   -5.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.1484   -7.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -4.0289    5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.4134    5.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -5.4565    4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -3.2798    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -6.0165    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -5.2269    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -5.8426    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.1796    4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.7063    4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.5225    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.0291    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.1668    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.5661    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.3567    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.7544    2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.8842    3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    3.5129    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0383    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.9567    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.9980   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.7002   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.0261   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.7646   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.3532   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5635   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    1.8611   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.1833   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -0.1635   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.6313   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.8939   -3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    1.4080   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.7561   -5.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.1807   -4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.1862   -6.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    2.4941   -6.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    2.8505   -5.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    1.7922   -5.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.3203   -8.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -1.0077   -7.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.5219   -6.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 16 14  1  0  0  0  0
  8  7  1  0  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
  6  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  3  2  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 12 11  1  0  0  0  0
 19 21  1  0  0  0  0
 17 16  1  0  0  0  0
 14 15  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 19 18  1  0  0  0  0
  2  1  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 19 55  1  6  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 14 45  1  1  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
  9 35  1  6  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

> <INCHI_KEY>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.325465267323764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
7.038550290000001

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330030451338093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044680584718

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
96.23729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0030852

> <GENERIC_NAME>
phytol

$$$$