56642918
  -OEChem-05092421372D

 48 50  0     0  0  0  0  0  0999 V2000
    7.0468   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9128   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -1.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -3.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -3.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    5.8700    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 21  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  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
 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   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAcAAAADAjBmAQwwIPyQACpAjVzUwCSAAAhAgA6iICoZJoIYKLAkbGUIAhgmADIyAcQgAAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-anilino-N-[(E)-(5-nitro-2-pyrrolidin-1-yl-phenyl)methyleneamino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-anilino-N-[(E)-[5-nitro-2-(1-pyrrolidinyl)phenyl]methylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-anilino-<I>N</I>-[(<I>E</I>)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-anilino-N-[(E)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(5-nitro-2-pyrrolidin-1-yl-phenyl)methylideneamino]-2-phenylazanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-anilino-N-[(E)-(5-nitro-2-pyrrolidino-benzylidene)amino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O3/c25-19(14-20-16-6-2-1-3-7-16)22-21-13-15-12-17(24(26)27)8-9-18(15)23-10-4-5-11-23/h1-3,6-9,12-13,20H,4-5,10-11,14H2,(H,22,25)/b21-13+

> <PUBCHEM_IUPAC_INCHIKEY>
HBMUFVGMZNJOFT-FYJGNVAPSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
367.16443955

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C=NNC(=O)CNC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])/C=N/NC(=O)CNC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
103

> <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>
1

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$