68651829
  -OEChem-04232410422D

 57 60  0     1  0  0  0  0  0999 V2000
    2.2522   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -1.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3342    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3342    3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8226    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3964   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3964   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    0.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    1.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    0.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -1.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -0.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    0.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -0.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3352    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3352    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5862   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3352   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1274   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9333   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9333   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 28  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
 12  6  1  6  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 53  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68651829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHgAQCAAADCjBngQ9uJPIEgCoAzd3fACCgC03EiAI2KG4dNiIYPrA1bGUIYhglgLIyecYicCeAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-[[3-amino-6-[3-(2-pyridylmethylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-[[[3-amino-6-[3-[oxo-(2-pyridinylmethylamino)methyl]phenyl]-2-pyrazinyl]-oxomethyl]amino]-1-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-[[3-amino-6-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3S)-3-[[3-amino-6-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-[[3-azanyl-6-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazin-2-yl]carbonylamino]pyrrolidine-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-[[3-amino-6-[3-(2-pyridylmethylcarbamoyl)phenyl]pyrazinoyl]amino]pyrrolidine-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N7O4/c24-20-19(22(32)28-17-7-9-30(13-17)23(33)34)29-18(12-26-20)14-4-3-5-15(10-14)21(31)27-11-16-6-1-2-8-25-16/h1-6,8,10,12,17H,7,9,11,13H2,(H2,24,26)(H,27,31)(H,28,32)(H,33,34)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CHDRBRIVVIPFLJ-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
461.18115224

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC1NC(=O)C2=NC(=CN=C2N)C3=CC(=CC=C3)C(=O)NCC4=CC=CC=N4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C[C@H]1NC(=O)C2=NC(=CN=C2N)C3=CC(=CC=C3)C(=O)NCC4=CC=CC=N4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.18115224

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  30  8
11  33  8
18  19  8
20  22  8
21  23  8
21  25  8
23  24  8
24  26  8
25  27  8
26  27  8
30  31  8
31  32  8
32  34  8
33  34  8
12  6  6
7  18  8
7  20  8
8  19  8
8  22  8

$$$$