16212083
  -OEChem-04242417382D

 35 36  0     0  0  0  0  0  0999 V2000
    5.4641   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.1900    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.1900    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  ISO  3  33   2  34   2  35   2
M  END
> <PUBCHEM_COMPOUND_CID>
16212083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYAAAADAyBkAAywILiAACoA6VyUACSBAAhAgAYiAEwZNgIICLAkZGEIAhgnADIyYcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trideuterio-N-[4-[(2Z)-2-(3-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)hydrazino]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trideuterio-N-[4-[(2Z)-2-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)hydrazinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trideuterio-<I>N</I>-[4-[(2<I>Z</I>)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2,2,2-trideuterio-N-[4-[(2Z)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-trideuterio-N-[4-[(2Z)-2-(3-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trideuterio-N-[4-[(N'Z)-N'-(6-keto-3-methyl-cyclohexa-2,4-dien-1-ylidene)hydrazino]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,17H,1-2H3,(H,16,19)/b18-14-/i2D3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGLBGXHBFHCOAF-KTBNLELNSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
272.135256968

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
272.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(=O)NC1=CC=C(C=C1)N/N=C\2/C=C(C=CC2=O)C

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.135256968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  8  8
6  9  8
7  12  8
7  13  8
8  12  8
9  13  8

$$$$