45527903
  -OEChem-04242420172D

 51 54  0     0  0  0  0  0  0999 V2000
   13.4039    1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4039    3.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -0.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8292   -0.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7779    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5100    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5100    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984    1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3100    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7779    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3100    2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -1.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -1.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -3.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -3.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -3.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -3.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    0.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -0.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -2.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -1.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -0.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774    1.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    0.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8694    2.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190    0.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208    1.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208    2.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190    3.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    3.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
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  8 10  1  0  0  0  0
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  8 29  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 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45527903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0QIAAAAAAAACRwAAAHgAUAAAADAzhngYwhpLQBACpA6VyUgCCCAAkIgAomKE+7NoNJjqE9ZuGOaLm1hmK6cfa//7uIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-cyclohexenyl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isoxazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4/c24-21(22-9-8-15-4-2-1-3-5-15)14-17-13-19(27-23-17)16-6-7-18-20(12-16)26-11-10-25-18/h4,6-7,12-13H,1-3,5,8-11,14H2,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WHNDSHYNAMAMPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
368.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=CC1)CCNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=CC1)CCNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
17  22  8
18  23  8
18  25  8
19  22  8
20  21  8
20  23  8
21  27  8
25  27  8
3  19  8
3  6  8
6  17  8

$$$$