6753
 OpenBabel05082101102D

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6753

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
355

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADgyBmAIyxoAQRACBAiRCQwCCCAAgIgAgiAAFbIoOJiKE8NuBMCBkwFEI6AewwPAPwEABQAQKEACAgAKACBQgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitro-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>tert</I>-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

>  <PUBCHEM_IUPAC_NAME>
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitro-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitro-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SUAUILGSCPYJCS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
268.105922

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.27

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

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

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.105922

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
13  15  8
14  17  8
15  16  8
16  17  8
9  13  8
9  14  8

$$$$
