60188712
  -OEChem-04262418202D

 58 63  0     1  0  0  0  0  0999 V2000
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   13.4247    2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9690    1.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9690   -0.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863   -0.1279    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.5587    0.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0539    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0946   -0.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0946    0.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0863    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    0.8762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3806   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6926    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7985   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1567    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1567   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5526    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -0.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    1.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0880    1.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    0.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -0.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4372   -0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    1.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198   -1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892   -1.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0912    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2941    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587    0.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1567    1.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7538   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6827   -2.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  6  9  1  0  0  0  0
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  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 47  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  1  0  0  0
 14 42  1  0  0  0  0
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 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60188712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYAWJAAAA0YIAAAAAWAEgB0AAAHgAUAAAADDzhngcwjpPQBACpA6VyUgCCCAAkIgAomKE+7NofZjqEtZu3Mapm1hme6ce+3LLOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(1R,3R,6R)-7-[(5-phenylisoxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(1R,3R,6R)-7-[(5-phenyl-3-isoxazolyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[(1<I>R</I>,3<I>R</I>,6<I>R</I>)-7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[(1R,3R,6R)-7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[(1R,3R,6R)-7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(1R,3R,6R)-7-[(5-phenylisoxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-piperonylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N3O5/c29-25(17-6-9-21-23(10-17)31-15-30-21)26-12-19-7-8-20-24(32-19)14-28(20)13-18-11-22(33-27-18)16-4-2-1-3-5-16/h1-6,9-11,19-20,24H,7-8,12-15H2,(H,26,29)/t19-,20-,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DTAAIQNCHKUQGI-YOSAUDMPSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
447.17942091

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2C(CN2CC3=NOC(=C3)C4=CC=CC=C4)OC1CNC(=O)C5=CC6=C(C=C5)OCO6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H]2[C@@H](CN2CC3=NOC(=C3)C4=CC=CC=C4)O[C@H]1CNC(=O)C5=CC6=C(C=C5)OCO6

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.17942091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  35  6
14  16  5
17  18  8
18  20  8
2  20  8
2  8  8
21  23  8
21  24  8
22  25  8
22  26  8
23  27  8
24  28  8
25  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  32  8
8  17  8
9  34  6

$$$$