5353940
  -OEChem-10121500232D

 39 42  0     0  0  0  0  0  0999 V2000
    4.8511   -4.3874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133   -0.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254    1.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -1.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    4.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    0.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -2.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 25  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 15 31  1  0  0  0  0
 16 23  1  0  0  0  0
 16 32  1  0  0  0  0
 17 24  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQAAAAAAAAAAAAAAAAAAAQAAAAA8QIAAAAAAAAABwAAAHwAQAAAADAzBmgw9gJLIEACoArR3RACCgCAxAiAI2CA4ZNiIIGLAkZGEIAhogALIyYcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1,3-dihydroimidazol-2-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME>
4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-4-imidazolin-2-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,23-24H

> <PUBCHEM_IUPAC_INCHIKEY>
NJNKPVPFGLGHPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
331.11209

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
331.343063

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C=CC1=C2NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)C=CC1=C2NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.11209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
12  18  8
13  19  8
16  23  8
17  24  8
18  22  8
19  22  8
5  23  8
5  24  8
9  12  8
9  13  8

$$$$