63629391
  -OEChem-04262422382D

 39 40  0     1  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1200    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 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  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 12  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
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  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>
63629391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIUAAAADQrBmCQwwILQQACJAiVSUwCCAAAkBwAoiIEIZsoIIDKBl5GEIQhglgCIzYcciACOAABAQAABAAAAAICAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-5-nitro-N-[2-(3-piperidyl)ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-nitro-N-[2-(3-piperidinyl)ethyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-5-nitro-<I>N</I>-(2-piperidin-3-ylethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-5-nitro-N-(2-piperidin-3-ylethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-5-nitro-N-(2-piperidin-3-ylethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-nitro-N-[2-(3-piperidyl)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18ClN3O3/c15-13-4-3-11(18(20)21)8-12(13)14(19)17-7-5-10-2-1-6-16-9-10/h3-4,8,10,16H,1-2,5-7,9H2,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CBXDMNROEAJZBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
311.1036691

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
311.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CNC1)CCNC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CNC1)CCNC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
87

> <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>
1

> <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
8  12  3

$$$$