4443990
  -OEChem-04232407282D

 43 46  0     0  0  0  0  0  0999 V2000
    5.3903   -1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350    0.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6406   -0.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6406    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -1.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440   -1.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5466    0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5466    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    1.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -1.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    0.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -2.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -2.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -2.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    0.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -0.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7557   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1575    0.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1575    1.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7557    2.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    2.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4443990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAACRwAAAHgAYAAAADQShmgIxFoLABECqAiFyMACSCAIsIAAfiCEmjNmNJrKEvRuOOSL03TMKqYf6/DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O4/c21-15(11-4-2-1-3-5-11)18-17-20-19-16(24-17)12-6-7-13-14(10-12)23-9-8-22-13/h6-7,10-11H,1-5,8-9H2,(H,18,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MZDMOTGMRDSIDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
329.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
329.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(=O)NC2=NN=C(O2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(=O)NC2=NN=C(O2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  20  8
16  23  8
18  19  8
18  20  8
19  24  8
2  15  8
2  17  8
23  24  8
6  15  8
6  7  8
7  17  8

$$$$