56670965
  -OEChem-04262404232D

 75 77  0     1  0  0  0  0  0999 V2000
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2803   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 52  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
  9 53  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  2  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 14  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 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  2  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 31  1  0  0  0  0
 29 68  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 35 37  2  0  0  0  0
 35 72  1  0  0  0  0
 36 38  2  0  0  0  0
 36 73  1  0  0  0  0
 37 38  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56670965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADGzBngQziJPIFACoAyXyXACCgCAnAiAImKG4ZNiIYPLAlbGWIQhslgLIyYe8n8KOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[4-(ethylcarbamoyl)-1-piperazinyl]-5-oxo-4-[[oxo-(6-phenyl-2-pyridinyl)methyl]amino]pentanoic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxidanylidene-4-[(6-phenylpyridin-2-yl)carbonylamino]pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-(ethylcarbamoyl)piperazino]-5-keto-4-[(6-phenylpicolinoyl)amino]valeric acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37N5O5/c1-5-29-27(37)33-18-16-32(17-19-33)26(36)23(14-15-24(34)38-28(2,3)4)31-25(35)22-13-9-12-21(30-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,29,37)(H,31,35)

> <PUBCHEM_IUPAC_INCHIKEY>
GOJNJYIZSFVVBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
523.27946930

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
523.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)N1CCN(CC1)C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C2=CC=CC(=N2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)N1CCN(CC1)C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C2=CC=CC(=N2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.27946930

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
10  27  8
10  30  8
15  17  3
27  29  8
29  31  8
30  32  8
31  32  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$