7276
 OpenBabel05082101102D

 17 18  0  0  1  0  0  0  0  0999 V2000
    2.3660    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    0.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    2.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5530    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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7276

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
94.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIwAIAABACAAiBCAAACAAAgAAAIiAAACIgIJiKAMRiAMAAkwAEIqAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyloxirane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenyloxirane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyloxirane

>  <PUBCHEM_IUPAC_NAME>
2-phenyloxirane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyloxirane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
styrene oxide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2

>  <PUBCHEM_IUPAC_INCHIKEY>
AWMVMTVKBNGEAK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
120.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(O1)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(O1)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  4  3
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
