Rishitin
  Mrv2104 06072104192D          

 29 30  0  0  1  0            999 V2000
    0.3363   -0.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4797    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0508   -0.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7652    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
 10  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000144

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1

> <INCHI_KEY>
XSCYYIVXGBKTOC-GZZJDILISA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.328

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.13309928367425e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
25.801242608366596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7919360430000002

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159378608953862

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.693797446447238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1825271361161964

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
65.6647

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rishitin

> <JCHEM_VEBER_RULE>
0

$$$$