Mrv1652303192001303D          

 21 23  0  0  0  0            999 V2000
   -6.2509   -0.1874    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    1.4464    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    1.2455   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    0.9204   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.4620    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    0.1359   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    0.7415    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.5830   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.8762   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.7055    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -0.3908    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.6023   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -0.3558   -0.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1776    0.2134    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -1.0088    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -0.3253    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.3555   -0.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5364   -0.7783   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.9326    1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    0.4859    0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.1665    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000321

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC2=C(C(O)=C1)[C@]1(CC2)CC[C@@H](CC1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O4/c1-11(18)21-13-4-7-17(8-5-13)6-3-12-9-14(20-2)10-15(19)16(12)17/h9-10,13,19H,3-8H2,1-2H3/t13-,17+

> <INCHI_KEY>
MNFMEFPMUGWNCI-XFHMXUHZSA-N

> <FORMULA>
C17H22O4

> <MOLECULAR_WEIGHT>
290.359

> <EXACT_MASS>
290.151809188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.825009111994135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,4r)-7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4-yl acetate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.0311479616666657

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.108199291141505

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826313379185702

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
79.2288

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4r)-7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4-yl acetate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000321

> <GENERIC_NAME>
acetylcannabispirol

$$$$