129051183
  -OEChem-06202408572D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000   -1.3818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    2.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -1.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    1.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    0.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    1.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795    1.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828    3.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620    3.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHwAEAAAADQzBngwwhtMQAACpA6VyUgCCAAAkIAAomCE+TNoIJrqAlZOEMYBmxhmIyceYyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]prop-2-en-1-one

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(5-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(5-fluoroindoxazen-3-yl)piperidino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15FN2O2/c1-2-14(19)18-7-5-10(6-8-18)15-12-9-11(16)3-4-13(12)20-17-15/h2-4,9-10H,1,5-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
YWOWINNNZMSMGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
274.11175589

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
274.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCC(CC1)C2=NOC3=C2C=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCC(CC1)C2=NOC3=C2C=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.11175589

> <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  12  8
12  14  8
12  15  8
14  16  8
15  18  8
16  19  8
18  19  8
2  14  8
2  5  8
5  11  8

$$$$
