51750914
  -OEChem-04242409272D

 66 69  0     1  0  0  0  0  0999 V2000
    3.7320   -0.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    2.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3043   -1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193   -1.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810   -0.2020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9003    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7832    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254    0.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3792   -0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -1.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    3.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577    4.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823    4.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3 25  1  0  0  0  0
  3 33  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 45  1  0  0  0  0
 14  6  1  1  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  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
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 29  1  0  0  0  0
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 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  2  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51750914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBIPABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYecm8KOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)-5-oxo-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)-5-oxo-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(1<I>S</I>)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-5-oxidanylidene-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-5-keto-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33N3O4/c1-17-10-11-21(18(2)15-17)24(25(31)27-19-7-4-3-5-8-19)29(16-20-9-6-14-33-20)26(32)22-12-13-23(30)28-22/h6,9-11,14-15,19,22,24H,3-5,7-8,12-13,16H2,1-2H3,(H,27,31)(H,28,30)/t22-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XBICALZKPJGGNH-UPVQGACJSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
451.24710654

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
451.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(C(=O)NC2CCCCC2)N(CC3=CC=CO3)C(=O)C4CCC(=O)N4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)[C@@H](C(=O)NC2CCCCC2)N(CC3=CC=CO3)C(=O)[C@@H]4CCC(=O)N4)C

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.24710654

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16  18  6
19  23  8
19  24  8
23  26  8
24  27  8
25  30  8
26  28  8
27  28  8
3  25  8
3  33  8
30  32  8
32  33  8
14  6  5

$$$$