53347989
  -OEChem-05042405442D

 72 75  0     1  0  0  0  0  0999 V2000
    7.0425    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    2.8113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437    3.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    4.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    3.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    4.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0315    4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    2.7068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0315    4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225    5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3405    5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5315    5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2428    5.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    6.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    5.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    4.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    3.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    6.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6093    3.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667    3.6037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6380    4.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125    5.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    4.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069    4.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6505    5.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464    6.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167    6.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    2.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    1.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204    1.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    2.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    1.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 57  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
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 14 45  1  0  0  0  0
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 15 47  1  0  0  0  0
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 16 23  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
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 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
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 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAABwAAAHgAUAAAADCzBngYyhpPQBACpA6VyUgCCCAAkIgAomKG+7NoNZjqE9buUMaJm1hmK6cfa//7uIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]acetyl]amino]-N-cyclopentyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-3-isoxazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]acetyl]amino]-<I>N</I>-cyclopentylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]acetyl]amino]-N-cyclopentylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanoyl]amino]-N-cyclopentyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]acetyl]amino]-N-cyclopentyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H37N3O5/c1-18(27(32)28-20-9-7-8-10-20)30(22-11-5-4-6-12-22)26(31)17-21-16-24(35-29-21)19-13-14-23(33-2)25(15-19)34-3/h13-16,18,20,22H,4-12,17H2,1-3H3,(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
KQCRREKVRMXPJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
483.27332129

> <PUBCHEM_MOLECULAR_FORMULA>
C27H37N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
483.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CC3=NOC(=C3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CC3=NOC(=C3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
93.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.27332129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  23  3
25  26  8
26  27  8
28  29  8
28  30  8
29  31  8
3  27  8
3  8  8
30  32  8
31  33  8
32  33  8
8  25  8

$$$$