20195225
  -OEChem-05122405442D

 35 36  0     0  0  0  0  0  0999 V2000
    3.7320   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  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  END
> <PUBCHEM_COMPOUND_CID>
20195225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQAAAADAyBkAAywILAAACoA6VyVACCAAAhAgAIiAEwZNgIICLAkZGEIAhgkADIyQcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(4-aminophenyl)amino]-4-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(4-aminoanilino)-6-keto-4-methyl-cyclohexa-2,4-dien-1-ylidene]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N3O2/c1-9-7-15(20)14(17-10(2)19)8-13(9)18-12-5-3-11(16)4-6-12/h3-8,18H,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBIXLKPMFKMCBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
269.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
269.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(=NC(=O)C)C=C1NC2=CC=C(C=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C(=NC(=O)C)C=C1NC2=CC=C(C=C2)N

> <PUBCHEM_CACTVS_TPSA>
84.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.116426730

> <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>
0

> <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>
14  17  8
15  18  8
16  17  8
16  18  8
8  14  8
8  15  8

$$$$