NMPC 939-Cyclosativene (519960)
 OpenBabel01112405023D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -0.7020    0.8771    0.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3569    0.9071   -0.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2406   -0.3695   -0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1730    1.4998    1.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3933    0.3127    1.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8776    1.0158   -0.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6927   -1.0028    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    2.2880    0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7337    1.7812    2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    1.1646    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    2.3504    2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    3.0543    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    2.5574    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    1.4404    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    3.8715   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.2898   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.9900   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    0.0781    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    0.4439   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -1.7139    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -1.4735    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    3.1600    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    2.5279    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.8990    3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.4197   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    1.1446    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    2.1457   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    3.3897    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.7750    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    3.2013   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    3.3623    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    3.8186    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    2.7506    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    1.2199   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    1.7368    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.5310    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    4.6865    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    4.1737   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    3.7747   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 10  1  0  0  0  0
  2  3  1  6  0  0  0
  2 16  1  0  0  0  0
  3  1  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  1  1  1  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  2  1  6  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  6  1  6  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
519960

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
331

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGAAAAYMAAAAwAAAABgAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.0<SUP>2,4</SUP>.0<SUP>3,7</SUP>]decane

>  <PUBCHEM_IUPAC_NAME>
1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethyl-8-propan-2-yl-tetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XBWACJDEQIZTPR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
204.187800766

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2(C3C1C4C2(C4C3)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CCC2(C3C1C4C2(C4C3)C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <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  10  3
2  3  3
3  7  3
4  12  3
5  7  3
6  8  3
8  13  3

$$$$
