21452044
  -OEChem-04162402142D

 18 19  0     0  0  0  0  0  0999 V2000
    6.3981   -1.9827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21452044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHQAAAAAADAiBHggwwPIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-fluoroquinoline-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-fluoro-4-quinolinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-fluoroquinoline-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-fluoroquinoline-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-fluoranylquinoline-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-fluorocinchoninonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H5FN2/c11-10-5-7(6-12)8-3-1-2-4-9(8)13-10/h1-5H

> <PUBCHEM_IUPAC_INCHIKEY>
IMQCODQSTSFYDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
172.04367633

> <PUBCHEM_MOLECULAR_FORMULA>
C10H5FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
172.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=N2)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=N2)F)C#N

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.04367633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10  12  8
2  12  8
2  5  8
4  5  8
4  6  8
4  7  8
5  8  8
6  10  8
7  9  8
8  11  8
9  11  8

$$$$