
 CHEMBL3600444

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.9218   -1.0848    2.9943 C   0  0  0  0  0
    4.2101   -0.7979    2.2904 C   0  0  0  0  0
    5.3216   -0.6332    3.0511 N   0  0  0  0  0
    6.4685   -0.3702    2.3735 C   0  0  0  0  0
    6.5018   -0.2588    0.9933 C   0  0  0  0  0
    5.3905   -0.3972    0.2193 N   0  0  0  0  0
    4.2546   -0.6758    0.9025 C   0  0  0  0  0
    7.7956   -0.0245    0.3008 C   0  0  0  0  0
    8.8599   -0.0561    0.9118 O   0  0  0  0  0
    7.7063    0.2182   -1.0531 N   0  0  0  0  0
    8.8951    0.5164   -1.8420 C   0  0  0  0  0
    8.7773    0.1396   -3.3276 C   0  0  0  0  0
    7.5887    0.7052   -4.0336 C   0  0  0  0  0
    6.3097    0.2091   -4.1945 C   0  0  0  0  0
    5.6011    1.2008   -4.8376 N   0  0  0  0  0
    6.5167    2.1649   -5.1942 C   0  0  0  0  0
    7.7083    1.8979   -4.7053 N   0  0  0  0  0
    6.1922    3.8437   -6.3472 I   0  0  0  0  0
    4.1648    1.2232   -5.0851 C   0  0  0  0  0
    3.3530    1.2601   -3.8079 C   0  0  0  0  0
    2.3015    0.3484   -3.6205 C   0  0  0  0  0
    1.5627    0.3471   -2.4360 C   0  0  0  0  0
    1.8518    1.2687   -1.4328 C   0  0  0  0  0
    2.8753    2.1960   -1.6152 C   0  0  0  0  0
    3.6166    2.1993   -2.7985 C   0  0  0  0  0
    5.6325   -1.6255   -3.5712 I   0  0  0  0  0
    9.3156    1.9975   -1.6582 C   0  0  0  0  0
    8.4827    2.9103   -1.6230 O   0  0  0  0  0
   10.6673    2.2589   -1.5189 N   0  0  0  0  0
   11.7233    1.2683   -1.3545 C   0  0  0  0  0
   13.0005    2.0665   -1.1395 C   0  0  0  0  0
   12.7001    3.3991   -1.8160 C   0  0  0  0  0
   11.2194    3.6196   -1.4978 C   0  0  0  0  0
   11.0269    4.3147   -0.1279 C   0  0  0  0  0
   11.9402    4.7376    0.5731 O   0  0  0  0  0
    9.7261    4.5227    0.2342 N   0  0  0  0  0
    3.1041   -1.3583    4.0389 H   0  0  0  0  0
    2.3979   -1.9181    2.5158 H   0  0  0  0  0
    2.2801   -0.1987    2.9769 H   0  0  0  0  0
    7.3612   -0.2553    2.9788 H   0  0  0  0  0
    3.3664   -0.8087    0.2929 H   0  0  0  0  0
    6.7803    0.4308   -1.4193 H   0  0  0  0  0
    9.6803   -0.1211   -1.4281 H   0  0  0  0  0
    8.7568   -0.9534   -3.4145 H   0  0  0  0  0
    9.6818    0.4637   -3.8586 H   0  0  0  0  0
    3.9369    0.3348   -5.6861 H   0  0  0  0  0
    3.8994    2.0935   -5.6896 H   0  0  0  0  0
    2.0613   -0.3843   -4.3884 H   0  0  0  0  0
    0.7633   -0.3763   -2.2963 H   0  0  0  0  0
    1.2794    1.2673   -0.5093 H   0  0  0  0  0
    3.1035    2.9162   -0.8329 H   0  0  0  0  0
    4.4135    2.9325   -2.9119 H   0  0  0  0  0
   11.7770    0.6634   -2.2650 H   0  0  0  0  0
   11.5072    0.6206   -0.4993 H   0  0  0  0  0
   13.1724    2.2187   -0.0671 H   0  0  0  0  0
   13.8801    1.5651   -1.5524 H   0  0  0  0  0
   13.3607    4.1986   -1.4695 H   0  0  0  0  0
   12.8362    3.2919   -2.8995 H   0  0  0  0  0
   10.7335    4.2375   -2.2618 H   0  0  0  0  0
    8.9677    4.1070   -0.3071 H   0  0  0  0  0
    9.5259    4.9370    1.1322 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 41  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 27  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3600444

>  <PubChem CID>
122184244

>  <Formula>
C24H25I2N7O3

>  <Molecular Weight>
713.319000

>  <IUPAC Name>
N-[(2S)-3-(1-benzyl-2,5-diiodoimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-methylpyrazine-2-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC=C(N=C1)C(=O)NC(CC2=C(N(C(=N2)I)CC3=CC=CC=C3)I)C(=O)N4CCCC4C(=O)N

>  <Isomeric SMILES>
CC1=NC=C(N=C1)C(=O)N[C@@H](CC2=C(N(C(=N2)I)CC3=CC=CC=C3)I)C(=O)N4CCC[C@H]4C(=O)N

>  <InChI Std. ID>
InChI=1S/C24H25I2N7O3/c1-14-11-29-18(12-28-14)22(35)30-17(23(36)32-9-5-8-19(32)21(27)34)10-16-20(25)33(24(26)31-16)13-15-6-3-2-4-7-15/h2-4,6-7,11-12,17,19H,5,8-10,13H2,1H3,(H2,27,34)(H,30,35)/t17-,19-/m0/s1

>  <InChI Key>
MGMBZWXSOMMHMC-HKUYNNGSSA-N

