5368408
  -OEChem-05072410202D

 36 38  0     0  0  0  0  0  0999 V2000
    5.7000   -0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    0.9703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.5612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.5612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    0.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    1.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    2.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133    1.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    3.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765    3.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5368408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAAABAAAAHgAYAAAADAzBmAQwAILiAACoA6VyUACCAAAgAAIYqIEIBNgIICqA0RGEIAhghgCIiccQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-N-benzyl-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydrotriazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-(6-oxo-1-cyclohexa-2,4-dienylidene)-N-(phenylmethyl)-1,2-dihydrotriazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-<I>N</I>-benzyl-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydrotriazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
(5Z)-N-benzyl-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydrotriazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-N-(phenylmethyl)-1,2-dihydro-1,2,3-triazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-N-benzyl-5-(6-ketocyclohexa-2,4-dien-1-ylidene)-1,2-dihydrotriazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N4O2/c21-13-9-5-4-8-12(13)14-15(19-20-18-14)16(22)17-10-11-6-2-1-3-7-11/h1-9,18,20H,10H2,(H,17,22)/b14-12-

> <PUBCHEM_IUPAC_INCHIKEY>
IDLHNGKNOWSPBT-OWBHPGMISA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
294.11167570

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)C2=NNNC2=C3C=CC=CC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)C\2=NNN/C2=C\3/C=CC=CC3=O

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.11167570

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  15  8
11  16  8
15  20  8
16  21  8
20  22  8
21  22  8

$$$$