161387
  -OEChem-05132421362D

 50 53  0     1  0  0  0  0  0999 V2000
    2.3052   -1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    0.5618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7330    0.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7302   -0.4956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6405    1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4845    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    2.7122    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4380    0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    2.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -1.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -1.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    2.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    1.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679    3.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    1.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    1.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    2.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    3.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    3.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    2.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -2.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 50  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  1  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAABAAAAADAAAAAGgAACAAADwCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQAAQAAEgAAIAAOIyOCPgAAAAAAAAACAAAQAACAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,5R,9R)-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5R,9R)-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,5<I>R</I>,9<I>R</I>)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadec-10-ene-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4S,5R,9R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,5R,9R)-5,9-dimethyl-14-methylidene-tetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5R,9R)-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14?,15-,18+,19+,20?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJIPNPHMQGDUBW-MZWQVCBVSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
300.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC(C1CCC34C2=CCC(C3)C(=C)C4)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCC[C@@]([C@H]1CCC34C2=CCC(C3)C(=C)C4)(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  3
3  7  3
4  19  6
5  23  5
9  20  5

$$$$