33500
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.5981   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    3.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    4.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    3.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  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 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
33500

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
449

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOYAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAHQAEAAAADQjBGBQywIMQQACBAiRCQwCCAAAhAgAgiAAIdIoIYCLA0dGUIAhggIDIyAcQgAAOCAAAQAQAACAQAACACAAAQAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ITVQAKZNYJEWKS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.2

>  <PUBCHEM_EXACT_MASS>
347.10929

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H16F3N3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
347.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
94.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.10929

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
16  18  8
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8

$$$$
