3244650
  -OEChem-04252406542D

 43 45  0     0  0  0  0  0  0999 V2000
    6.6804    1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    5.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    5.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    5.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    4.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    3.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    2.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278    2.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3244650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAEAAAADAzBngYyhpMQBACpA6VyUgCCCAAmIgAomCG+7NoNZjqEtZuUMapmxhmK6cf/7LzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]-(1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(3,4-dimethoxyphenyl)-3-isoxazolyl]-(1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-piperidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O4/c1-21-14-7-6-12(10-16(14)22-2)15-11-13(18-23-15)17(20)19-8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XRFYLWLLLDROAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
316.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
316.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CC(=NO2)C(=O)N3CCCCC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CC(=NO2)C(=O)N3CCCCC3)OC

> <PUBCHEM_CACTVS_TPSA>
64.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  14  8
14  15  8
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
2  15  8
2  6  8
20  21  8
6  13  8

$$$$