21231172
  -OEChem-04242412382D

 35 37  0     0  0  0  0  0  0999 V2000
   10.6279   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 35  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  3  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21231172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAQCAAADAyBmAAzwILAAgCYBqRSQAKiAAAhIgAIiABAdMiI4CLAkZGUYAho0AJIyacQgAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,3Z)-3-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-2-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,3Z)-3-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)-2-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,3<I>Z</I>)-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)propanenitrile

> <PUBCHEM_IUPAC_NAME>
(2E,3Z)-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,3Z)-2-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)-3-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,3Z)-3-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)-2-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O2/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-15(21)16(22)8-11/h2-8,19-20,22H,1H3/b11-7-,17-12+

> <PUBCHEM_IUPAC_INCHIKEY>
QSIXZQNTUXMBMC-AYWUYTOOSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
291.100776666

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
291.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)NC(=C(C=C3C=CC(=O)C(=C3)O)C#N)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N/C(=C(/C=C\3/C=CC(=O)C(=C3)O)\C#N)/N2

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.100776666

> <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>
2

> <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
11  12  8
6  7  8
6  9  8
7  11  8
9  10  8

$$$$