
 CHEMBL3601785

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.5348    1.8513   -0.2932 C   0  0  0  0  0
    2.6761    0.9745   -0.3503 N   0  0  0  0  0
    3.5011    0.8257   -1.4266 C   0  0  0  0  0
    4.4528   -0.0459   -1.1842 N   0  0  0  0  0
    4.2388   -0.4949    0.1046 C   0  0  0  0  0
    3.1375    0.1476    0.6360 C   0  0  0  0  0
    2.4267   -0.0668    2.3447 Br  0  0  0  0  0
    5.1598   -1.5127    0.6921 C   0  0  0  0  0
    4.9652   -2.9418    0.1608 C   0  0  0  0  0
    5.2733   -3.0220   -1.3494 C   0  0  0  0  0
    6.4428   -3.0881   -1.7482 O   0  0  0  0  0
    4.2165   -2.9945   -2.2306 N   0  0  0  0  0
    2.7965   -2.9901   -1.9201 C   0  0  0  0  0
    2.0923   -2.8172   -3.2619 C   0  0  0  0  0
    3.1694   -2.2273   -4.1694 C   0  0  0  0  0
    4.4430   -2.9017   -3.6643 C   0  0  0  0  0
    4.6185   -4.2915   -4.3120 C   0  0  0  0  0
    4.4092   -5.3621   -3.7494 O   0  0  0  0  0
    4.9529   -4.2759   -5.6399 N   0  0  0  0  0
    5.9142   -3.8518    0.8079 N   0  0  0  0  0
    5.6705   -4.5217    1.9807 C   0  0  0  0  0
    4.6175   -4.4438    2.6028 O   0  0  0  0  0
    6.8036   -5.3638    2.4615 C   0  0  0  0  0
    7.9736   -5.2983    1.7609 N   0  0  0  0  0
    8.9725   -6.0713    2.2450 C   0  0  0  0  0
    8.8225   -6.8702    3.3687 C   0  0  0  0  0
    7.6632   -6.9362    4.0646 N   0  0  0  0  0
    6.6539   -6.1626    3.5855 C   0  0  0  0  0
    1.3345    2.2535   -1.2907 H   0  0  0  0  0
    1.7591    2.6678    0.3964 H   0  0  0  0  0
    0.6660    1.2821    0.0460 H   0  0  0  0  0
    3.3679    1.3653   -2.3558 H   0  0  0  0  0
    5.0549   -1.5191    1.7842 H   0  0  0  0  0
    6.1904   -1.1851    0.5003 H   0  0  0  0  0
    3.9553   -3.3021    0.3770 H   0  0  0  0  0
    2.5631   -2.1673   -1.2439 H   0  0  0  0  0
    2.5229   -3.9308   -1.4325 H   0  0  0  0  0
    1.7713   -3.7925   -3.6459 H   0  0  0  0  0
    1.2077   -2.1776   -3.1885 H   0  0  0  0  0
    2.9569   -2.3993   -5.2278 H   0  0  0  0  0
    3.2323   -1.1446   -4.0042 H   0  0  0  0  0
    5.3362   -2.3039   -3.8785 H   0  0  0  0  0
    5.3245   -3.4507   -6.0891 H   0  0  0  0  0
    5.1277   -5.1753   -6.0692 H   0  0  0  0  0
    6.8261   -3.9827    0.3642 H   0  0  0  0  0
    9.9112   -6.0312    1.7023 H   0  0  0  0  0
    9.6364   -7.4829    3.7417 H   0  0  0  0  0
    5.7190   -6.2078    4.1336 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  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3601785

>  <PubChem CID>
122185157

>  <Formula>
C17H20BrN7O3

>  <Molecular Weight>
450.297000

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

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C=NC(=C1Br)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3=NC=CN=C3

>  <Isomeric SMILES>
CN1C=NC(=C1Br)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)C3=NC=CN=C3

>  <InChI Std. ID>
InChI=1S/C17H20BrN7O3/c1-24-9-22-10(14(24)18)7-11(23-16(27)12-8-20-4-5-21-12)17(28)25-6-2-3-13(25)15(19)26/h4-5,8-9,11,13H,2-3,6-7H2,1H3,(H2,19,26)(H,23,27)/t11-,13-/m0/s1

>  <InChI Key>
JZEDEIDXZNCULP-AAEUAGOBSA-N

