23661671
  -OEChem-10191521542D

 31 33  0     0  0  0  0  0  0999 V2000
    2.0000    1.2327    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    0.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    0.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723    1.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  3  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23661671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHQAAAAAADAiBHggywPIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOwAACQAACAACAAASAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-fluoro-5-(2-methyl-7-quinolyl)benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-fluoro-5-(2-methyl-7-quinolinyl)benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-fluoro-5-(2-methylquinolin-7-yl)benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-fluoranyl-5-(2-methylquinolin-7-yl)benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-fluoro-5-(2-methyl-7-quinolyl)benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11FN2/c1-11-2-3-13-4-5-14(9-17(13)20-11)15-6-12(10-19)7-16(18)8-15/h2-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SDOLISUYGVMVBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
262.090627

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.281043

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C=C1)C=CC(=C2)C3=CC(=CC(=C3)C#N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C=C1)C=CC(=C2)C3=CC(=CC(=C3)C#N)F

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.090627

> <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>
11  14  8
12  14  8
13  16  8
15  17  8
16  19  8
17  19  8
2  12  8
2  6  8
4  7  8
4  9  8
5  10  8
5  11  8
5  6  8
6  7  8
8  13  8
8  15  8
9  10  8

$$$$