5405414
  -OEChem-05102418202D

 30 32  0     0  0  0  0  0  0999 V2000
    7.3967    2.4126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    1.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    4.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    3.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5405414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAAABAAAAHwAYAAAADAyBmAgwAIBiAACIAqRSQACCAAAgAgIYqAEABMgIICKAkRGAIABgkAAIiccQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z)-6-[5-(3-fluorophenyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z)-6-[5-(3-fluorophenyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>)-6-[5-(3-fluorophenyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6Z)-6-[5-(3-fluorophenyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z)-6-[5-(3-fluorophenyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z)-6-[5-(3-fluorophenyl)-3-pyrazolin-3-ylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11FN2O/c16-11-5-3-4-10(8-11)13-9-14(18-17-13)12-6-1-2-7-15(12)19/h1-9,17-18H/b14-12-

> <PUBCHEM_IUPAC_INCHIKEY>
BHRGBFSGIHWOMG-OWBHPGMISA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
254.08554114

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
254.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2C=C(NN2)C3=CC(=CC=C3)F)C(=O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C/C(=C/2\C=C(NN2)C3=CC(=CC=C3)F)/C(=O)C=C1

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.08554114

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  14  8
11  15  8
14  18  8
15  18  8
8  10  8
8  11  8

$$$$