25163045
  -OEChem-04252410342D

 39 40  0     0  0  0  0  0  0999 V2000
    6.3301    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
25163045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAUAAAADQjBmAQwwILQQACJAiVSUwCCAAAlAgAoiIEIZMoIIDrA1ZGEIYhgkADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(cyclohexylmethylamino)-5-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(cyclohexylmethylamino)-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(cyclohexylmethylamino)-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
2-(cyclohexylmethylamino)-5-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(cyclohexylmethylamino)-5-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclohexylmethylamino)-5-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19N3O3/c15-14(18)12-8-11(17(19)20)6-7-13(12)16-9-10-4-2-1-3-5-10/h6-8,10,16H,1-5,9H2,(H2,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
JFDIVINAGNBHGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
277.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
277.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)CNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)CNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$