Mrv0541 02241221062D          

 24 26  0  0  1  0            999 V2000
    3.4766   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    1.6253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2892    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    0.8003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3333    0.3878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6188    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 11 19  1  6  0  0  0
  5 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  1  0  0  0
 10 24  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB001858

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@@](C)(C=C)C=C1C(=O)C[C@]1([H])C(C)(C)C(=O)CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1

> <INCHI_KEY>
IOCKHKBAJGJHFL-FCNFAXOHSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.040554505242724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-dione

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.540925257333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.50729541416693

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2497160052156815

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
90.004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthrene-2,9-dione

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001858

> <GENERIC_NAME>
Oryzalexin C

$$$$