443156
  DSViewer          3D                             0

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0180   -0.1160   -0.1843 C   0  0  0  0  0  0  0  0  0  1
    4.8367    0.7944    0.2319 C   0  0  2  0  0  0  0  0  0  2
    4.8983   -0.7068    0.6749 C   0  0  1  0  0  0  0  0  0  3
    3.6254    1.0362   -0.7159 C   0  0  0  0  0  0  0  0  0  4
    3.7941   -1.5577    0.0147 C   0  0  0  0  0  0  0  0  0  5
    6.0451   -0.5609   -1.6615 C   0  0  0  0  0  0  0  0  0  6
    7.3438    0.1408    0.5526 C   0  0  0  0  0  0  0  0  0  7
    2.4020    0.3999   -0.1051 C   0  0  0  0  0  0  0  0  0  8
    2.4792   -0.8803    0.2520 C   0  0  0  0  0  0  0  0  0  9
    1.1163    1.1619    0.0266 C   0  0  0  0  0  0  0  0  0 10
    4.9050    1.3959    1.1486 H   0  0  0  0  0  0  0  0  0 11
    5.0002   -0.7320    1.7682 H   0  0  0  0  0  0  0  0  0 12
    3.4611    2.1070   -0.8358 H   0  0  0  0  0  0  0  0  0 13
    3.8254    0.5876   -1.6890 H   0  0  0  0  0  0  0  0  0 14
    3.9803   -1.6375   -1.0564 H   0  0  0  0  0  0  0  0  0 15
    3.7815   -2.5538    0.4570 H   0  0  0  0  0  0  0  0  0 16
    6.9157   -1.1934   -1.8350 H   0  0  0  0  0  0  0  0  0 17
    6.1005    0.3171   -2.3050 H   0  0  0  0  0  0  0  0  0 18
    5.1383   -1.1213   -1.8894 H   0  0  0  0  0  0  0  0  0 19
    8.1034   -0.5496    0.1861 H   0  0  0  0  0  0  0  0  0 20
    7.2008   -0.0116    1.6224 H   0  0  0  0  0  0  0  0  0 21
    7.6677    1.1658    0.3721 H   0  0  0  0  0  0  0  0  0 22
    1.6325   -1.4065    0.6928 H   0  0  0  0  0  0  0  0  0 23
    0.3622    0.5258    0.4901 H   0  0  0  0  0  0  0  0  0 24
    0.7734    1.4704   -0.9610 H   0  0  0  0  0  0  0  0  0 25
    1.2778    2.0438    0.6466 H   0  0  0  0  0  0  0  0  0 26
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  4  8  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  9  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGAAAAAAAAAAgAAAABAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-ene

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-ene

> <PUBCHEM_IUPAC_NAME>
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQOFWKZOCNGFEC-BDAKNGLRSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
136.125

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16

> <PUBCHEM_MOLECULAR_WEIGHT>
136.234

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C(C1)C2(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@@H]2[C@H](C1)C2(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2  11  5
3  12  5

$$$$
