67350
 OpenBabel05082101102D

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    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
    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
    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   -1.0000    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   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    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
    5.2181    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
    2.5560   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.9631    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  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 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
67350

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
338

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADgiBGAACwIAQQACBAgRAQwCCAAAgAAAgiAAARIoIICKA0NGAIABggAAIyAcQgMAPyAACQAQSAACQAASACCQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-tert-butyl-3,4,5-trimethyl-2,6-dinitro-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>tert</I>-butyl-3,4,5-trimethyl-2,6-dinitrobenzene

>  <PUBCHEM_IUPAC_NAME>
1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-tert-butyl-3,4,5-trimethyl-2,6-dinitro-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-tert-butyl-3,4,5-trimethyl-2,6-dinitro-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MINYPECWDZURGR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
266.126657

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
266.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C

>  <PUBCHEM_CACTVS_TPSA>
91.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.126657

>  <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>
10  15  8
14  16  8
15  16  8
8  10  8
8  9  8
9  14  8

$$$$
