
 CHEMBL3601783

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.3746   -0.6640   -1.8544 C   0  0  0  0  0
   -0.5900    0.8303   -1.6404 C   0  0  0  0  0
    0.8152    1.4025   -1.8276 C   0  0  0  0  0
    1.6934    0.3438   -1.3128 N   0  0  0  0  0
    0.9712   -0.9156   -1.1879 C   0  0  0  0  0
    2.9510    0.6159   -0.8164 C   0  0  0  0  0
    3.4319    1.7532   -0.8883 O   0  0  0  0  0
    3.7998   -0.5668   -0.3061 C   0  0  0  0  0
    4.5958   -1.1030   -1.5132 C   0  0  0  0  0
    5.4317   -2.3084   -1.2250 C   0  0  0  0  0
    5.4762   -3.5793   -1.7629 C   0  0  0  0  0
    6.4649   -4.3351   -1.1898 N   0  0  0  0  0
    7.0260   -3.5471   -0.3055 C   0  0  0  0  0
    6.4514   -2.3103   -0.3025 N   0  0  0  0  0
    8.4476   -4.0364    0.7996 Br  0  0  0  0  0
    4.3749   -4.2503   -3.1361 Br  0  0  0  0  0
    4.6939   -0.0849    0.7508 N   0  0  0  0  0
    4.7678   -0.6750    1.9968 C   0  0  0  0  0
    4.0297   -1.5858    2.3535 O   0  0  0  0  0
    5.8724   -0.1563    2.8632 C   0  0  0  0  0
    6.3858    1.0610    2.5021 N   0  0  0  0  0
    7.4126    1.4902    3.2685 C   0  0  0  0  0
    7.9171    0.7435    4.3197 C   0  0  0  0  0
    7.4223   -0.4714    4.6561 N   0  0  0  0  0
    6.3876   -0.9290    3.9173 C   0  0  0  0  0
    6.0199   -2.2450    4.1758 N   0  0  0  0  0
    1.1157    1.7286   -3.3096 C   0  0  0  0  0
    0.2560    1.8892   -4.1709 O   0  0  0  0  0
    2.4278    1.9715   -3.6038 N   0  0  0  0  0
   -1.1752   -1.2751   -1.4280 H   0  0  0  0  0
   -0.3128   -0.8827   -2.9272 H   0  0  0  0  0
   -0.9259    1.0041   -0.6100 H   0  0  0  0  0
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    1.5261   -1.7286   -1.6616 H   0  0  0  0  0
    0.8476   -1.1345   -0.1219 H   0  0  0  0  0
    3.1585   -1.3494    0.1076 H   0  0  0  0  0
    5.2561   -0.3147   -1.8996 H   0  0  0  0  0
    3.8999   -1.3318   -2.3292 H   0  0  0  0  0
    6.7285   -1.5448    0.2943 H   0  0  0  0  0
    5.1917    0.7940    0.6138 H   0  0  0  0  0
    7.8304    2.4584    3.0142 H   0  0  0  0  0
    8.7501    1.0957    4.9190 H   0  0  0  0  0
    5.0137   -2.3983    4.1168 H   0  0  0  0  0
    6.4466   -2.5646    5.0387 H   0  0  0  0  0
    3.0864    2.1579   -2.8465 H   0  0  0  0  0
    2.6403    2.3246   -4.5259 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
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  2 33  1  0  0  0
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  3 27  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
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  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3601783

>  <PubChem CID>
122185155

>  <Formula>
C16H18Br2N8O3

>  <Molecular Weight>
530.181000

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

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=C(N=C(N2)Br)Br)NC(=O)C3=NC=CN=C3N)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=C(N=C(N2)Br)Br)NC(=O)C3=NC=CN=C3N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C16H18Br2N8O3/c17-11-7(24-16(18)25-11)6-8(15(29)26-5-1-2-9(26)13(20)27)23-14(28)10-12(19)22-4-3-21-10/h3-4,8-9H,1-2,5-6H2,(H2,19,22)(H2,20,27)(H,23,28)(H,24,25)/t8-,9-/m0/s1

>  <InChI Key>
XYQVPHXGOHGQFR-IUCAKERBSA-N

