65849642
  -OEChem-04262423392D

 39 40  0     1  0  0  0  0  0999 V2000
    2.5369   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
65849642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgIUAAAADSrBmCQwwILQQACJAiVSUwCCAAAkBwAoiIEIZsoIIDKB15GEIQhglgCIzYcciACOAABAQAABAAAAAICAAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(aminomethyl)cyclohexyl]-2-chloro-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(aminomethyl)cyclohexyl]-2-chloranyl-5-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18ClN3O3/c15-12-6-5-10(18(20)21)7-11(12)14(19)17-13-4-2-1-3-9(13)8-16/h5-7,9,13H,1-4,8,16H2,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WWLKXIIZSJKSJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
311.1036691

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
311.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)CN)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C(C1)CN)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.1036691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
9  5  3
8  14  3

$$$$