46496025
  -OEChem-04232403582D

 40 41  0     0  0  0  0  0  0999 V2000
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    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
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    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
    6.3301    2.7500    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
    7.1962    4.2500    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
    8.9282    4.2500    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
    4.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
46496025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAcAAAADAjBngQ+wJL6UACpAzV3VwCSgCA3AiA62KG4ZNoIYPLAlbGUIQhgngDIyYcYiIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazino]-2-oxo-ethyl]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[(2<I>Z</I>)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxoethyl]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxidanylidene-ethyl]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-keto-2-[(N'Z)-N'-[1-(4-nitrophenyl)ethylidene]hydrazino]ethyl]picolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N5O4/c1-11(12-5-7-13(8-6-12)21(24)25)19-20-15(22)10-18-16(23)14-4-2-3-9-17-14/h2-9H,10H2,1H3,(H,18,23)(H,20,22)/b19-11-

> <PUBCHEM_IUPAC_INCHIKEY>
DGRCVFXXVKGBKP-ODLFYWEKSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
341.11240398

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
341.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)CNC(=O)C1=CC=CC=N1)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/NC(=O)CNC(=O)C1=CC=CC=N1)/C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.11240398

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  12  8
10  13  8
12  15  8
13  16  8
14  15  8
14  16  8
21  22  8
22  23  8
23  24  8
24  25  8
9  21  8
9  25  8

$$$$