24982429
  -OEChem-05112421262D

 47 50  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9806    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2731    5.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    6.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    4.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    6.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  7 26  2  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 31  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
24982429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHgAcAAAADAjBngQ90JbYUACrAzV3dwCShCs1gqA92CE4dNqIaPLAnZGUIQholILIyacciQCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-nitro-N-[3-[(E)-2-(2-pyridyl)vinyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-nitro-N-[3-[(E)-2-(2-pyridinyl)ethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-nitro-<I>N</I>-[3-[(<I>E</I>)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-nitro-N-[3-[(E)-2-(2-pyridyl)vinyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N6O3/c29-22(17-8-10-20(21(13-17)28(30)31)27-15-23-14-25-27)26-19-6-3-4-16(12-19)7-9-18-5-1-2-11-24-18/h1-15H,(H,26,29)/b9-7+

> <PUBCHEM_IUPAC_INCHIKEY>
ZODUYYZWTJMKLK-VQHVLOKHSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
412.12838839

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)C=CC2=CC(=CC=C2)NC(=O)C3=CC(=C(C=C3)N4C=NC=N4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)/C=C/C2=CC(=CC=C2)NC(=O)C3=CC(=C(C=C3)N4C=NC=N4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.12838839

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  8
11  13  8
11  15  8
12  13  8
14  15  8
16  19  8
16  20  8
18  19  8
18  21  8
20  22  8
21  22  8
27  28  8
28  29  8
29  30  8
30  31  8
4  24  8
4  7  8
7  26  8
8  24  8
8  26  8
9  27  8
9  31  8

$$$$