86869
 OpenBabel05082101102D

 50 52  0  0  1  0  0  0  0  0999 V2000
    3.8000   -1.3193    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -0.3193    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -1.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -3.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -3.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -0.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    2.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    2.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419    2.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    3.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    2.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    1.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86869

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
353

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGAAAAAAADwCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAPwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,4<I>a</I>-trimethyl-7-propan-2-yl-2,3,4,9,10,10<I>a</I>-hexahydrophenanthrene

>  <PUBCHEM_IUPAC_NAME>
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QUUCYKKMFLJLFS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.1

>  <PUBCHEM_EXACT_MASS>
270.234751

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H30

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.234751

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1  6  3
13  15  8
14  17  8
15  16  8
16  17  8
2  10  3
8  13  8
8  14  8

$$$$
