
 CHEMBL3616679

 71 75  0  0  0  0  0  0  0  0999 V2000
    2.1509   -0.2819   -0.9759 C   0  0  0  0  0
    2.0225    0.5136    0.3309 C   0  0  0  0  0
    2.5458   -0.1634    1.5961 C   0  0  0  0  0
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    2.4395    0.5033    2.8341 C   0  0  0  0  0
    3.7552   -2.1141    5.2532 C   0  0  0  0  0
    3.6640   -3.3330    5.3178 O   0  0  0  0  0
    4.2252   -1.3190    6.2755 N   0  0  0  0  0
    4.6738   -1.8779    7.5402 C   0  0  0  0  0
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    3.7327   -2.8622   10.4543 O   0  0  0  0  0
    2.5891    1.8614    0.1594 N   0  0  0  0  0
    1.9027    3.0527    0.2407 C   0  0  0  0  0
    2.8006    4.0115   -0.2134 C   0  0  0  0  0
    2.3407    5.3288   -0.3769 C   0  0  0  0  0
    1.0328    5.6553    0.0065 C   0  0  0  0  0
    0.1526    4.7161    0.5735 C   0  0  0  0  0
    0.5956    3.3798    0.6602 C   0  0  0  0  0
   -1.1961    5.1332    1.0483 C   0  0  0  0  0
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   -1.4362    6.4459    1.4960 C   0  0  0  0  0
   -5.0022    6.5818    2.1007 O   0  0  0  0  0
   -6.1771    5.8915    1.7092 C   0  0  0  0  0
   -6.4555    4.9042    2.5858 F   0  0  0  0  0
   -7.2104    6.7645    1.7095 F   0  0  0  0  0
   -6.0761    5.3722    0.4670 F   0  0  0  0  0
    4.0466    3.3271   -0.3744 C   0  0  0  0  0
    3.8826    2.0038   -0.2035 N   0  0  0  0  0
    5.3653    3.8802   -0.6923 C   0  0  0  0  0
    5.8479    5.0772   -0.1491 C   0  0  0  0  0
    7.0715    5.5968   -0.4312 N   0  0  0  0  0
    7.8597    4.8925   -1.2684 C   0  0  0  0  0
    7.4883    3.6914   -1.8446 C   0  0  0  0  0
    6.2253    3.1826   -1.5513 C   0  0  0  0  0
    5.0691    5.7429    0.7764 O   0  0  0  0  0
    5.5437    7.0439    1.1008 C   0  0  0  0  0
    1.7328    0.2826   -1.8171 H   0  0  0  0  0
    1.6054   -1.2300   -0.9145 H   0  0  0  0  0
    3.1954   -0.5072   -1.2183 H   0  0  0  0  0
    0.9451    0.6482    0.4898 H   0  0  0  0  0
    3.1660   -2.0387    0.6764 H   0  0  0  0  0
    3.8430   -3.1050    2.7639 H   0  0  0  0  0
    2.7105    0.4308    4.9574 H   0  0  0  0  0
    2.0308    1.5105    2.8850 H   0  0  0  0  0
    4.4561   -0.3559    6.0782 H   0  0  0  0  0
    5.7433   -1.6564    7.6250 H   0  0  0  0  0
    4.5657   -2.9677    7.5388 H   0  0  0  0  0
    2.8331   -1.4829    8.6261 H   0  0  0  0  0
    4.0053   -0.1823    8.7229 H   0  0  0  0  0
    4.2028   -3.1371   11.2700 H   0  0  0  0  0
    2.9906    6.0998   -0.7799 H   0  0  0  0  0
    0.7198    6.6867   -0.1455 H   0  0  0  0  0
   -0.0452    2.6100    1.0765 H   0  0  0  0  0
   -2.1851    3.2229    0.7476 H   0  0  0  0  0
   -4.3807    3.9475    1.4406 H   0  0  0  0  0
   -2.8617    7.9133    2.1608 H   0  0  0  0  0
   -0.6258    7.1681    1.5636 H   0  0  0  0  0
    8.8345    5.3293   -1.4628 H   0  0  0  0  0
    8.1669    3.1579   -2.5014 H   0  0  0  0  0
    5.9140    2.2346   -1.9843 H   0  0  0  0  0
    5.6518    7.6667    0.2061 H   0  0  0  0  0
    6.4811    6.9926    1.6645 H   0  0  0  0  0
    4.7938    7.5190    1.7425 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5  6  2  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
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  7 51  1  0  0  0
  8 52  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 35 36  2  0  0  0
 35 37  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
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 40 66  1  0  0  0
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 41 67  1  0  0  0
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 44 69  1  0  0  0
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 44 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3616679

>  <PubChem CID>
122189700

>  <Formula>
C32H27F3N4O5

>  <Molecular Weight>
604.586000

>  <IUPAC Name>
3-[[4-[1-[3-(2-methoxypyridin-3-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C3=C(C=CC(=C3)C4=CC=C(C=C4)OC(F)(F)F)C(=N2)C5=C(N=CC=C5)OC

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C3=C(C=CC(=C3)C4=CC=C(C=C4)OC(F)(F)F)C(=N2)C5=C(N=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C32H27F3N4O5/c1-19(20-5-7-22(8-6-20)30(42)36-17-15-28(40)41)39-27-18-23(21-9-12-24(13-10-21)44-32(33,34)35)11-14-25(27)29(38-39)26-4-3-16-37-31(26)43-2/h3-14,16,18-19H,15,17H2,1-2H3,(H,36,42)(H,40,41)

>  <InChI Key>
AYRKJCVIDKUYMS-UHFFFAOYSA-N

