5569
 OpenBabel05082101102D

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.5981   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.5981    1.5000    0.0000 N   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
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    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
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    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   -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
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    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
    5.6762    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 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
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
5569

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
392

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAEAAAADAjBGBQywIMQQACBAiRCQwCCAAAhAgAgiAAIdIoIYCLA0dGUIAhggIDIyAcQgAAOCAAAQAQAACAQAACACAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dinitro-<I>N</I>,<I>N</I>-dipropyl-4-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_NAME>
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2,6-dinitro-4-(trifluoromethyl)phenyl]-dipropyl-amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZSDSQXJSNMTJDA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.3

>  <PUBCHEM_EXACT_MASS>
335.10929

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16F3N3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
335.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
94.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.10929

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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  16  8
13  17  8
16  19  8
17  20  8
18  19  8
18  20  8

$$$$
