Mrv1652303192001343D          

 33 34  0  0  0  0            999 V2000
   -9.3260   -0.5172    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2800    1.8331    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    0.8512   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -0.1953    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.1177   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.9654    3.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    1.4175    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267    1.5065   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.8663    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -0.8709   -2.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    1.1630   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5969    0.3603    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9996   -1.3132   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -1.2600   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -0.7302   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    0.0994   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    1.3120   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5241    0.9232    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002    1.1011   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    0.2672    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172   -0.7882    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4059    0.6422    2.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9261   -0.4446   -0.7872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2314    0.0993   -1.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2098    0.1456   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -0.4313    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -0.3457    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1894    0.5161    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225    0.6072   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807   -0.0039    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139    0.1695   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1183   -0.0774    3.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    0.2658   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000391

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/t23-,24+/m0/s1

> <INCHI_KEY>
MBWXNTAXLNYFJB-BJKOFHAPSA-N

> <FORMULA>
C31H46O2

> <MOLECULAR_WEIGHT>
450.707

> <EXACT_MASS>
450.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.346287963668146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.696445808333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343412034619

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-[(7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000391

> <GENERIC_NAME>
Vitamin K

$$$$