168268655
  -OEChem-06192423312D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000   -1.8570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868    3.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -1.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -1.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910   -0.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860    1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    1.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168268655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHwAEAAAADQzBngwwhtMQAAC5B6VyUgCCAAAkIAAomCE+TNoIprqAlZOEMYBmxhmIyceYyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]-3-oxo-propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]-3-oxopropanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropanenitrile

> <PUBCHEM_IUPAC_NAME>
3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(5-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxidanylidene-propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(5-fluoroindoxazen-3-yl)piperidino]-3-keto-propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14FN3O2/c16-11-1-2-13-12(9-11)15(18-21-13)10-4-7-19(8-5-10)14(20)3-6-17/h1-2,9-10H,3-5,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
JRRIPIFJHNLZIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
287.10700486

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
287.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NOC3=C2C=C(C=C3)F)C(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NOC3=C2C=C(C=C3)F)C(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.10700486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  13  8
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
2  15  8
2  5  8
5  12  8

$$$$
