Mrv1652309272007472D          

 22 24  0  0  0  0            999 V2000
 9998.932710000.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.792110001.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.505410001.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.076810001.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6488 9999.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.648010000.3061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9335 9999.8936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6480 9998.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3625 9999.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3625 9999.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.219310000.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5048 9999.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.362410001.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.647910001.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.076910000.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.076910001.1302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9324 9998.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5050 9999.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9334 9999.0687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7031 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7454 9998.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2191 9998.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 16  4  1  1  0  0  0
 11  7  1  0  0  0  0
 14  6  1  0  0  0  0
 10 15  2  0  0  0  0
  6  5  1  6  0  0  0
  7  1  1  1  0  0  0
 19 17  1  6  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19  8  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001468

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1

> <INCHI_KEY>
XDSYKASBVOZOAG-QGZVKYPTSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74907885152137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.8754919800000005

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
88.61759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-sandaracopimaradiene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001468

> <GENERIC_NAME>
ent-Sandaracopimaradiene

$$$$