10326
 OpenBabel05082101102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10326

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGAAAAAAADACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOgAAAAAAQAAAAAAAAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
indane

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydro-1H-indene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydro-1<I>H</I>-indene

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydro-1H-indene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydro-1H-indene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
PQNFLJBBNBOBRQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
118.07825

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2C1

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.07825

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

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

$$$$
