6422476
 OpenBabel05082101102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6422476

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(cyclopropylmethyl)-4-methoxy-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(cyclopropylmethyl)-4-methoxybenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(cyclopropylmethyl)-4-methoxybenzene

>  <PUBCHEM_IUPAC_NAME>
1-(cyclopropylmethyl)-4-methoxybenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(cyclopropylmethyl)-4-methoxy-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(cyclopropylmethyl)-4-methoxy-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O/c1-12-11-6-4-10(5-7-11)8-9-2-3-9/h4-7,9H,2-3,8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SHLSJFDJYSSUIP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
162.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CC2CC2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CC2CC2

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
10  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
