6127992
  -OEChem-05201309192D

 45 46  0     0  0  0  0  0  0999 V2000
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    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    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6127992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAcAAAADAzBmAQwwILyQACJAqVWUwCCAAAkAgI6qIEIZMoIIDKAlZGEIQhglgCIyYcciQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitro-N-[4-oxo-4-[2-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]butyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-nitro-N-[4-oxo-4-[(4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]butyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-nitro-N-[4-oxo-4-[2-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]butyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitro-N-[4-oxidanylidene-4-[2-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]butyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-keto-4-[N'-[(4-ketocyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]butyl]-4-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O5/c23-16-9-3-13(4-10-16)12-20-21-17(24)2-1-11-19-18(25)14-5-7-15(8-6-14)22(26)27/h3-10,12,20H,1-2,11H2,(H,19,25)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KBTCKYLEUIPQCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
370.12772

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
370.35932

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C=CC1=CNNC(=O)CCCNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)C=CC1=CNNC(=O)CCCNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.12772

> <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>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8

$$$$