
 CHEMBL591110

 51 53  0  0  0  0  0  0  0  0999 V2000
    8.0150   -0.6871    4.4771 C   0  0  0  0  0
    6.6731   -0.4130    3.8224 C   0  0  0  0  0
    6.6984    0.8509    3.1135 N   0  0  0  0  0
    5.9502    1.0596    1.9723 C   0  0  0  0  0
    5.2584    0.1890    1.4589 O   0  0  0  0  0
    6.0016    2.4305    1.3655 C   0  0  0  0  0
    5.1223    2.7233    0.3143 C   0  0  0  0  0
    5.1285    3.9850   -0.2900 C   0  0  0  0  0
    6.0060    4.9906    0.1463 C   0  0  0  0  0
    6.9068    4.6812    1.1739 C   0  0  0  0  0
    6.9057    3.4177    1.7774 C   0  0  0  0  0
    5.9922    6.3463   -0.5427 C   0  0  0  0  0
    6.2300    7.5273    0.4032 C   0  0  0  0  0
    6.9588    6.3468   -1.6208 N   0  0  0  0  0
    6.8317    7.1585   -2.7177 C   0  0  0  0  0
    5.9113    7.9399   -2.9194 O   0  0  0  0  0
    7.9651    7.0355   -3.7150 C   0  0  0  0  0
    8.2671    5.6595   -4.2896 C   0  0  0  0  0
    7.5733    6.6728   -5.1420 C   0  0  0  0  0
    9.0596    7.9682   -3.5532 N   0  0  0  0  0
    9.9098    7.9204   -2.4682 C   0  0  0  0  0
    9.8001    7.1212   -1.5446 O   0  0  0  0  0
   10.9951    8.9148   -2.4556 C   0  0  0  0  0
   11.6139    9.3788   -3.5970 C   0  0  0  0  0
   12.6206   10.2799   -3.5911 N   0  0  0  0  0
   13.0156   10.7040   -2.3793 C   0  0  0  0  0
   12.5021   10.3100   -1.2028 N   0  0  0  0  0
   11.4983    9.4052   -1.2705 C   0  0  0  0  0
    7.9849   -1.6255    5.0400 H   0  0  0  0  0
    8.2894    0.1190    5.1679 H   0  0  0  0  0
    8.8066   -0.7617    3.7246 H   0  0  0  0  0
    5.8882   -0.3428    4.5832 H   0  0  0  0  0
    6.4132   -1.2266    3.1391 H   0  0  0  0  0
    7.0479    1.6467    3.6242 H   0  0  0  0  0
    4.4290    1.9641   -0.0439 H   0  0  0  0  0
    4.4417    4.1760   -1.1123 H   0  0  0  0  0
    7.6337    5.4153    1.5152 H   0  0  0  0  0
    7.6427    3.2310    2.5521 H   0  0  0  0  0
    4.9973    6.4958   -0.9834 H   0  0  0  0  0
    7.2512    7.5369    0.7986 H   0  0  0  0  0
    5.5344    7.5007    1.2493 H   0  0  0  0  0
    6.0859    8.4782   -0.1210 H   0  0  0  0  0
    7.8809    5.9546   -1.4497 H   0  0  0  0  0
    7.6865    4.8134   -3.9367 H   0  0  0  0  0
    9.2974    5.4151   -4.5164 H   0  0  0  0  0
    8.1276    7.1129   -5.9624 H   0  0  0  0  0
    6.5189    6.5262   -5.3557 H   0  0  0  0  0
    9.0395    8.7866   -4.1507 H   0  0  0  0  0
   11.3405    9.0213   -4.5864 H   0  0  0  0  0
   13.8241   11.4272   -2.3489 H   0  0  0  0  0
   11.0969    9.0882   -0.3097 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 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL591110

>  <PubChem CID>
46229895

>  <Formula>
C20H23N5O3

>  <Molecular Weight>
381.436000

>  <IUPAC Name>
N-[1-[[(1R)-1-[4-(ethylcarbamoyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCNC(=O)C1=CC=C(C=C1)C(C)NC(=O)C2(CC2)NC(=O)C3=CN=CN=C3

>  <Isomeric SMILES>
CCNC(=O)C1=CC=C(C=C1)[C@@H](C)NC(=O)C2(CC2)NC(=O)C3=CN=CN=C3

>  <InChI Std. ID>
InChI=1S/C20H23N5O3/c1-3-23-17(26)15-6-4-14(5-7-15)13(2)24-19(28)20(8-9-20)25-18(27)16-10-21-12-22-11-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/t13-/m1/s1

>  <InChI Key>
AIKMOFNDAYQBRB-CYBMUJFWSA-N

