6669
 OpenBabel05082101102D

 39 39  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  5  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
    6.3301    1.7500    0.0000 O   0  0  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
    2.8660    0.7500    0.0000 N   0  3  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
    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
    3.7320    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
    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
    3.7320   -0.7500    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
    4.5981   -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
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    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
    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
    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
    3.4220   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5 20  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  4   1  -1   2  -1   6   1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6669

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
418

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADgyBmAACwIAQQACJAoRQQwCCAAAkAAAgiAEARMoIIDKA1NGAIQBggAAIyQcciMCPyAACQAQSAACQAASACCQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-<I>tert</I>-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WXCMHFPAUCOJIG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
294.121572

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
294.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
109

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.121572

>  <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>
10  15  8
11  16  8
15  17  8
16  17  8
9  10  8
9  11  8

$$$$
