1943900
  -OEChem-04192421062D

 55 57  0     0  0  0  0  0  0999 V2000
    2.7688    2.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    5.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -6.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    3.9688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    5.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    5.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    4.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    3.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    6.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    6.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    5.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    4.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    6.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    6.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    3.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    2.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    1.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -6.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -6.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522   -6.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -4.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -5.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -5.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -5.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522   -5.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -4.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -4.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -4.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -2.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -2.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 21 25  2  0  0  0  0
 21 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1943900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABwAAAHgAUAAAADijBmwQzEIbYEACpAiNyNgCCgAkgAKApiKE4BJiIKLKAmRGEIAhklwKIiAc3gMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-cyclohexylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-(4-<I>tert</I>-butylphenyl)-1,2,4-oxadiazol-5-yl]-<I>N</I>-cyclohexylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-cyclohexylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29N3O2/c1-21(2,3)16-11-9-15(10-12-16)20-23-19(26-24-20)14-13-18(25)22-17-7-5-4-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IABAUODFXYTVPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
355.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  20  8
15  21  8
2  22  8
2  5  8
20  24  8
21  25  8
23  24  8
23  25  8
4  22  8
4  26  8
5  26  8

$$$$