67005
 OpenBabel05082101102D

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4103    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548   -0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839    0.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    1.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    1.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    1.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    2.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -2.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   -1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -2.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -2.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
67005

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
435

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAHAAEAAAADgiBGAAywIAQQACBAiRCQwCCAAAgAgAgiAAAZIoIICKA0NGAIABggAAIyAcQgMAPyAACQAQSAACQAASACCQAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,3,3,5-pentamethyl-4,6-dinitro-indane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1,3,3,5-pentamethyl-4,6-dinitro-2H-indene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,3,3,5-pentamethyl-4,6-dinitro-2<I>H</I>-indene

>  <PUBCHEM_IUPAC_NAME>
1,1,3,3,5-pentamethyl-4,6-dinitro-2H-indene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,3,3,5-pentamethyl-4,6-dinitro-2H-indene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,3,3,5-pentamethyl-4,6-dinitro-indane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UHWURQRPEIFIAK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
278.126657

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
278.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C2C(=C1[N+](=O)[O-])C(CC2(C)C)(C)C)[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C2C(=C1[N+](=O)[O-])C(CC2(C)C)(C)C)[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
91.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.126657

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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
10  16  8
11  17  8
16  18  8
17  19  8
18  19  8

$$$$
