71301451
  -OEChem-04262409392D

 48 50  0     1  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  3  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
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    3.7320   -0.7500    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
    2.0000   -0.7500    0.0000 C   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
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    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
    8.9282    3.2500    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
    2.2554   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
71301451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAUAAAADAjBmAQzwIPQQACpAidydwCCAAElAgApiAEYZMoIYDrA3ZGUIYhglADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-phenyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1,4-dimethyl-2-piperazinylidene)amino]-5-nitro-N-phenylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-<I>N</I>-phenylbenzamide

> <PUBCHEM_IUPAC_NAME>
2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-phenylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-phenyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-phenyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O3/c1-22-10-11-23(2)18(13-22)21-17-9-8-15(24(26)27)12-16(17)19(25)20-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DCAMTBFFNOHDAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
367.16443955

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(C(=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC=C3)C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(C(=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC=C3)C1)C

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.16443955

> <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>
15  16  8
15  17  8
16  18  8
17  20  8
18  19  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$