638678
  -OEChem-04242416502D

 48 50  0     1  0  0  0  0  0999 V2000
    7.0468    0.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487    1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -3.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898   -2.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    3.3446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    2.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6808    3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.6032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9408    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -3.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -3.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868    2.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    4.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159    4.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    3.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    2.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    4.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    4.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -1.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    1.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -2.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -3.7587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -1.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    3.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
 15  6  1  1  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 18  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 46  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  1  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 17 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLFgAAAAAAAAAAAAAABgAAAHgAQAAAACCjBlgQtkBfJkACoARV3dAAAgC2xEqABUYG4cAiAaBJA2SGUAAAIlgLAQCAcAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(2S)-1-[(2S)-2-carbamoyl-1-pyrrolidinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[(2<I>S</I>)-2-carbamoylpyrrolidin-1-yl]-3-(1<I>H</I>-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(2S)-1-[(2S)-2-aminocarbonylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-2-[(2S)-2-carbamoylpyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]-5-keto-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XNSAINXGIQZQOO-SRVKXCTJSA-N

> <PUBCHEM_XLOGP3>
-2.5

> <PUBCHEM_EXACT_MASS>
362.17025320

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.17025320

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  25  8
10  26  8
11  18  5
17  21  5
24  25  8
15  6  5
9  24  8
9  26  8

$$$$