
 CHEMBL3601781

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.4480   -4.7516   -5.4270 C   0  0  0  0  0
    4.5559   -3.8299   -5.0253 C   0  0  0  0  0
    5.7402   -3.9675   -5.6670 N   0  0  0  0  0
    6.7122   -3.0999   -5.3049 C   0  0  0  0  0
    6.5204   -2.1299   -4.3249 C   0  0  0  0  0
    5.3399   -1.9808   -3.6593 N   0  0  0  0  0
    4.3669   -2.8450   -4.0516 C   0  0  0  0  0
    7.6490   -1.2303   -3.9777 C   0  0  0  0  0
    8.6046   -1.1677   -4.7416 O   0  0  0  0  0
    7.5471   -0.5542   -2.7785 N   0  0  0  0  0
    8.5429    0.4075   -2.2662 C   0  0  0  0  0
    9.9878    0.1744   -2.7618 C   0  0  0  0  0
   10.9895    1.1057   -2.1672 C   0  0  0  0  0
   11.8056    1.0548   -1.0608 C   0  0  0  0  0
   12.5971    2.1710   -0.9801 N   0  0  0  0  0
   12.2910    2.8899   -2.0360 C   0  0  0  0  0
   11.3130    2.2958   -2.7791 N   0  0  0  0  0
   11.8835   -0.3342    0.2058 Br  0  0  0  0  0
    8.0866    1.8404   -2.6236 C   0  0  0  0  0
    8.3166    2.3376   -3.7292 O   0  0  0  0  0
    7.3196    2.5275   -1.7001 N   0  0  0  0  0
    7.0229    2.1199   -0.3336 C   0  0  0  0  0
    6.2112    3.2679    0.2481 C   0  0  0  0  0
    6.7654    4.4817   -0.4885 C   0  0  0  0  0
    6.9897    3.9477   -1.9061 C   0  0  0  0  0
    5.7345    4.1920   -2.7704 C   0  0  0  0  0
    5.2602    5.3079   -2.9619 O   0  0  0  0  0
    5.1437    3.0908   -3.3214 N   0  0  0  0  0
    3.8361   -5.5783   -6.0323 H   0  0  0  0  0
    2.7053   -4.2118   -6.0194 H   0  0  0  0  0
    2.9661   -5.1825   -4.5440 H   0  0  0  0  0
    7.6624   -3.2108   -5.8153 H   0  0  0  0  0
    3.4086   -2.7263   -3.5573 H   0  0  0  0  0
    6.6536   -0.6413   -2.2959 H   0  0  0  0  0
    8.5377    0.2763   -1.1803 H   0  0  0  0  0
   10.0557    0.3035   -3.8476 H   0  0  0  0  0
   10.2823   -0.8625   -2.5515 H   0  0  0  0  0
   12.7371    3.8357   -2.3144 H   0  0  0  0  0
   10.8995    2.6593   -3.6314 H   0  0  0  0  0
    7.9698    1.9990    0.2046 H   0  0  0  0  0
    6.4777    1.1720   -0.3268 H   0  0  0  0  0
    5.1481    3.1407    0.0107 H   0  0  0  0  0
    6.3113    3.3465    1.3345 H   0  0  0  0  0
    6.0924    5.3426   -0.4331 H   0  0  0  0  0
    7.7258    4.7703   -0.0436 H   0  0  0  0  0
    7.8262    4.4579   -2.3971 H   0  0  0  0  0
    5.7121    2.2686   -3.4755 H   0  0  0  0  0
    4.4055    3.2741   -3.9881 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3601781

>  <PubChem CID>
122185153

>  <Formula>
C17H20BrN7O3

>  <Molecular Weight>
450.297000

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

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC=C(N=C1)C(=O)NC(CC2=C(N=CN2)Br)C(=O)N3CCCC3C(=O)N

>  <Isomeric SMILES>
CC1=NC=C(N=C1)C(=O)N[C@@H](CC2=C(N=CN2)Br)C(=O)N3CCC[C@H]3C(=O)N

>  <InChI Std. ID>
InChI=1S/C17H20BrN7O3/c1-9-6-21-12(7-20-9)16(27)24-11(5-10-14(18)23-8-22-10)17(28)25-4-2-3-13(25)15(19)26/h6-8,11,13H,2-5H2,1H3,(H2,19,26)(H,22,23)(H,24,27)/t11-,13-/m0/s1

>  <InChI Key>
JDIARTVEJLXNKZ-AAEUAGOBSA-N

