
 CHEMBL3601782

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.1769   -0.6873   -2.4736 C   0  0  0  0  0
   -0.5502    0.7544   -2.1442 C   0  0  0  0  0
    0.8134    1.4482   -2.0987 C   0  0  0  0  0
    1.7116    0.4055   -1.5760 N   0  0  0  0  0
    1.0836   -0.9060   -1.6497 C   0  0  0  0  0
    2.8551    0.7238   -0.8778 C   0  0  0  0  0
    3.2735    1.8868   -0.8465 O   0  0  0  0  0
    3.6658   -0.4186   -0.2336 C   0  0  0  0  0
    4.6880   -0.9093   -1.2782 C   0  0  0  0  0
    5.5085   -2.0699   -0.8240 C   0  0  0  0  0
    5.3154   -3.4344   -0.8670 C   0  0  0  0  0
    6.3685   -4.1059   -0.3040 N   0  0  0  0  0
    7.1862   -3.1697    0.1161 C   0  0  0  0  0
    6.7220   -1.9230   -0.1922 N   0  0  0  0  0
    3.8215   -4.3267   -1.5865 Br  0  0  0  0  0
    4.3186    0.1188    0.9623 N   0  0  0  0  0
    4.6300   -0.6643    2.0529 C   0  0  0  0  0
    4.3027   -1.8416    2.1585 O   0  0  0  0  0
    5.4246    0.0137    3.1153 C   0  0  0  0  0
    5.2423    1.3641    3.2327 N   0  0  0  0  0
    5.9422    1.9384    4.2344 C   0  0  0  0  0
    6.7951    1.2172    5.0543 C   0  0  0  0  0
    7.0018   -0.1137    4.9072 N   0  0  0  0  0
    6.3034   -0.7250    3.9250 C   0  0  0  0  0
    6.6486   -2.0545    3.6890 N   0  0  0  0  0
    1.2075    1.9772   -3.4971 C   0  0  0  0  0
    0.4092    2.4791   -4.2851 O   0  0  0  0  0
    2.5426    1.9994   -3.7840 N   0  0  0  0  0
   -0.9679   -1.4009   -2.2284 H   0  0  0  0  0
    0.0489   -0.7794   -3.5430 H   0  0  0  0  0
   -1.0192    0.7910   -1.1529 H   0  0  0  0  0
   -1.2519    1.1775   -2.8679 H   0  0  0  0  0
    0.8006    2.3083   -1.4189 H   0  0  0  0  0
    1.7626   -1.6305   -2.1061 H   0  0  0  0  0
    0.8373   -1.2294   -0.6332 H   0  0  0  0  0
    3.0056   -1.2314    0.0816 H   0  0  0  0  0
    5.3591   -0.0837   -1.5527 H   0  0  0  0  0
    4.1691   -1.1837   -2.2054 H   0  0  0  0  0
    8.1155   -3.3263    0.6474 H   0  0  0  0  0
    7.1754   -1.0520    0.0472 H   0  0  0  0  0
    4.5271    1.1160    1.0048 H   0  0  0  0  0
    5.7998    3.0053    4.3680 H   0  0  0  0  0
    7.3507    1.6947    5.8543 H   0  0  0  0  0
    5.8356   -2.6303    3.4586 H   0  0  0  0  0
    7.1953   -2.4071    4.4680 H   0  0  0  0  0
    3.2005    2.0140   -3.0119 H   0  0  0  0  0
    2.8059    2.4885   -4.6296 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3601782

>  <PubChem CID>
122185154

>  <Formula>
C16H19BrN8O3

>  <Molecular Weight>
451.285000

>  <IUPAC Name>
3-amino-N-[(2S)-3-(4-bromo-1H-imidazol-5-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=C(N=CN2)Br)NC(=O)C3=NC=CN=C3N)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=C(N=CN2)Br)NC(=O)C3=NC=CN=C3N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C16H19BrN8O3/c17-12-8(22-7-23-12)6-9(16(28)25-5-1-2-10(25)14(19)26)24-15(27)11-13(18)21-4-3-20-11/h3-4,7,9-10H,1-2,5-6H2,(H2,18,21)(H2,19,26)(H,22,23)(H,24,27)/t9-,10-/m0/s1

>  <InChI Key>
JQKWWZFDAHSXFS-UWVGGRQHSA-N

