168268656
  -OEChem-06192423312D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    2.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    3.2158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4083    3.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    3.0096    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -1.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    0.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    0.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860    1.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    1.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHwAEAAAADQzBngwwhtMQQACpA6VyUwCCAAAkIAAomCG+TNoIZrqAlZOUMYBmxhmIyceYyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(5-fluoroindoxazen-3-yl)piperidino]-2-nitro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14FN3O4/c15-10-1-2-12-11(7-10)14(16-22-12)9-3-5-17(6-4-9)13(19)8-18(20)21/h1-2,7,9H,3-6,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
JQEIYKGQNMGGQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
307.09683410

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
307.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NOC3=C2C=C(C=C3)F)C(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NOC3=C2C=C(C=C3)F)C(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.09683410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  15  8
15  17  8
15  19  8
17  20  8
19  21  8
2  17  8
2  7  8
20  22  8
21  22  8
7  14  8

$$$$
