24793376
  -OEChem-04232410142D

 50 52  0     0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
24793376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAUAAAADAjBmAQywIPQQACJAiVSUwCCAAAlAgAoiIEIdMoIYDLAlZGUIQhghoDIyYcciQCeSAAAQAAAACCQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-methylene-1-piperidyl)-3-nitro-N-(p-tolylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methylene-1-piperidinyl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methylidenepiperidin-1-yl)-<I>N</I>-[(4-methylphenyl)methyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
4-(4-methylidenepiperidin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methylidenepiperidin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methylbenzyl)-4-(4-methylenepiperidino)-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O3/c1-15-3-5-17(6-4-15)14-22-21(25)18-7-8-19(20(13-18)24(26)27)23-11-9-16(2)10-12-23/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NOVKUGLEZRKVAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
365.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)N3CCC(=C)CC3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)N3CCC(=C)CC3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
78.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  13  8
12  14  8
13  16  8
14  18  8
16  17  8
17  18  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8

$$$$