
 CHEMBL568567

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.5868   -2.8065    0.0839 C   0  0  0  0  0
    4.6900   -1.8344    0.4665 C   0  0  0  0  0
    4.2045   -0.4474    0.7797 C   0  0  0  0  0
    2.9262    0.0463    0.9723 C   0  0  0  0  0
    2.8980    1.4603    1.2395 C   0  0  0  0  0
    1.8623    2.3919    1.4685 C   0  0  0  0  0
    2.2083    3.6770    1.7337 N   0  0  0  0  0
    3.4925    4.0528    1.6817 C   0  0  0  0  0
    4.5293    3.2420    1.4597 N   0  0  0  0  0
    4.1805    1.9683    1.2595 C   0  0  0  0  0
    5.3724    0.7959    0.9608 S   0  0  0  0  0
    3.7201    5.4123    1.8361 N   0  0  0  0  0
    4.8494    6.1209    1.5607 C   0  0  0  0  0
    4.8770    7.3375    1.7296 O   0  0  0  0  0
    5.8880    5.4206    1.0292 N   0  0  0  0  0
    7.1431    6.0074    0.6103 C   0  0  0  0  0
    7.9779    4.9719   -0.1267 C   0  0  0  0  0
    9.2890    5.5419   -0.5695 C   0  0  0  0  0
    9.5453    6.7079   -0.8096 O   0  0  0  0  0
   10.2220    4.5851   -0.7458 O   0  0  0  0  0
    0.4969    2.0327    1.3786 N   0  0  0  0  0
    0.1035    1.9787   -0.0570 C   0  0  0  0  0
   -1.3986    1.6367   -0.2047 C   0  0  0  0  0
   -2.2226    2.5516    0.5965 N   0  0  0  0  0
   -1.8411    2.5479    2.0163 C   0  0  0  0  0
   -0.3650    2.9555    2.1703 C   0  0  0  0  0
   -2.8473    3.6869    0.1007 C   0  0  0  0  0
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   -3.2810    3.7079   -1.3351 C   0  0  0  0  0
   -2.2388    4.3593   -2.1961 C   0  0  0  0  0
   -1.6638    3.4351   -3.0062 F   0  0  0  0  0
   -2.7925    5.2964   -2.9983 F   0  0  0  0  0
   -1.2425    4.9459   -1.5059 F   0  0  0  0  0
    4.0177   -3.7789   -0.1755 H   0  0  0  0  0
    3.0204   -2.4460   -0.7812 H   0  0  0  0  0
    2.8877   -2.9596    0.9125 H   0  0  0  0  0
    5.4076   -1.7866   -0.3628 H   0  0  0  0  0
    5.2288   -2.2302    1.3362 H   0  0  0  0  0
    2.0318   -0.5628    0.9234 H   0  0  0  0  0
    2.9099    5.9592    2.0844 H   0  0  0  0  0
    5.8480    4.4155    1.1735 H   0  0  0  0  0
    7.6607    6.3736    1.5037 H   0  0  0  0  0
    6.9245    6.8733   -0.0244 H   0  0  0  0  0
    7.4467    4.5986   -1.0088 H   0  0  0  0  0
    8.1676    4.1208    0.5388 H   0  0  0  0  0
   11.0076    5.0794   -1.0626 H   0  0  0  0  0
    0.6811    1.2131   -0.5881 H   0  0  0  0  0
    0.2990    2.9470   -0.5369 H   0  0  0  0  0
   -1.6785    1.6622   -1.2588 H   0  0  0  0  0
   -1.5881    0.6224    0.1666 H   0  0  0  0  0
   -2.4828    3.2183    2.5969 H   0  0  0  0  0
   -1.9975    1.5305    2.3948 H   0  0  0  0  0
   -0.2528    3.9928    1.8274 H   0  0  0  0  0
   -0.0903    2.9038    3.2308 H   0  0  0  0  0
   -4.2190    4.2741   -1.3824 H   0  0  0  0  0
   -3.5299    2.7018   -1.6855 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
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 18 19  2  0  0  0
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 21 22  1  0  0  0
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 27 28  2  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL568567

>  <PubChem CID>
11950328

>  <Formula>
C19H23F3N6O4S

>  <Molecular Weight>
488.486000

>  <IUPAC Name>
3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC1=CC2=C(N=C(N=C2S1)NC(=O)NCCC(=O)O)N3CCN(CC3)C(=O)CC(F)(F)F

>  <Isomeric SMILES>
CCC1=CC2=C(N=C(N=C2S1)NC(=O)NCCC(=O)O)N3CCN(CC3)C(=O)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H23F3N6O4S/c1-2-11-9-12-15(28-7-5-27(6-8-28)13(29)10-19(20,21)22)24-17(25-16(12)33-11)26-18(32)23-4-3-14(30)31/h9H,2-8,10H2,1H3,(H,30,31)(H2,23,24,25,26,32)

>  <InChI Key>
BNUMOPVPBJTHOS-UHFFFAOYSA-N

