57357909
 OpenBabel05082101102D

 12 16  0  0  1  0  0  0  0  0999 V2000
    2.0000    0.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4000   -0.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -0.0627    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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57357909

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
296

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAAAAAAAAAAAAAAAABgwAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAAAAAAAAACAAgBAAAAAAAAgAAAACAAAAAgIAAIAAAAAAAAAgAAIgAMAgIAOgAAAAAAAAACAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentacyclo[4.2.0.02,5.03,8.04,7]octa-1,3-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
pentacyclo[4.2.0.02,5.03,8.04,7]octa-1,3-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pentacyclo[4.2.0.0<SUP>2,5</SUP>.0<SUP>3,8</SUP>.0<SUP>4,7</SUP>]octa-1,3-diene

>  <PUBCHEM_IUPAC_NAME>
pentacyclo[4.2.0.02,5.03,8.04,7]octa-1,3-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentacyclo[4.2.0.02,5.03,8.04,7]octa-1,3-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentacyclo[4.2.0.02,5.03,8.04,7]octa-1,3-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H4/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-3,6H

>  <PUBCHEM_IUPAC_INCHIKEY>
KWFAQPWLROZBAY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.9

>  <PUBCHEM_EXACT_MASS>
100.0313

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H4

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3C4C1=C5C2C3=C45

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3C4C1=C5C2C3=C45

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.0313

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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  5  3
2  6  3
3  7  3
4  5  3

$$$$
