62329
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    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
    5.4641    0.2500    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
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.7500    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
    3.7320   -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
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  6   1  -1   2  -1   5  -1   7   1   8   1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
62329

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
416

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADgiBGAACwIAQQACBAgRAQwCCAAAgAAAgiAAARIoIICKA0NGAIABggAAIyAcQgMAPiAACAAQCAAAQAAQACAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>tert</I>-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

>  <PUBCHEM_IUPAC_NAME>
1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XMWRWTSZNLOZFN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
297.096085

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H15N3O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
297.26

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

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

>  <PUBCHEM_CACTVS_TPSA>
138

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.096085

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
11  12  8
11  13  8
12  17  8
13  18  8
17  19  8
18  19  8

$$$$
