68867
  -OEChem-04262405292D

 59 61  0     1  0  0  0  0  0999 V2000
    4.5981   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
68867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgAUAAAADSzhmAYyxoPQRACJAiVSUwCCCAAkIgAoiIEOfMoMZjaE9ZuGOWjm9pmI6Ye82SGeCEAAQgAIACAQgACEABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)-4-piperidyl]-2-ethoxy-5-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-[1-(1-cyclohex-3-enylmethyl)-4-piperidinyl]-2-ethoxy-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-<I>N</I>-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)-4-piperidyl]-2-ethoxy-5-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDLBNXXKDMLZMF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
402.22670545

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.22670545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
22  23  8
22  24  8
23  26  8
24  25  8
25  27  8
26  27  8
9  10  3

$$$$