
 CHEMBL3675832

 62 65  0  0  0  0  0  0  0  0999 V2000
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    2.6800   -0.2736   -0.6685 C   0  0  0  0  0
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    7.2154   -0.7485   -2.6998 O   0  0  0  0  0
    7.8405   -0.1626   -0.6363 N   0  0  0  0  0
    7.7374    0.2406    0.7577 C   0  0  0  0  0
    7.5031   -0.9313    1.6953 C   0  0  0  0  0
    7.3738   -0.4116    3.0947 C   0  0  0  0  0
    8.3000   -0.1184    3.8330 O   0  0  0  0  0
    6.0973   -0.2190    3.4740 O   0  0  0  0  0
    1.1904    2.3216   -0.0336 C   0  0  0  0  0
    1.1576    2.8422    1.3293 N   0  0  0  0  0
    2.2843    3.1275    2.0875 C   0  0  0  0  0
    2.1329    3.2692    3.4742 C   0  0  0  0  0
    3.2105    3.6075    4.3044 C   0  0  0  0  0
    4.4878    3.8334    3.7685 C   0  0  0  0  0
    4.6271    3.7412    2.3751 C   0  0  0  0  0
    3.5407    3.4108    1.5517 C   0  0  0  0  0
    5.6564    4.1755    4.5922 C   0  0  0  0  0
    6.2377    3.2385    5.4620 C   0  0  0  0  0
    7.3297    3.5622    6.2629 C   0  0  0  0  0
    7.8740    4.8395    6.1854 C   0  0  0  0  0
    7.3350    5.7865    5.3157 C   0  0  0  0  0
    6.2298    5.4568    4.5250 C   0  0  0  0  0
    9.2270    5.2537    7.1634 Cl  0  0  0  0  0
    5.7531    1.9862    5.5221 F   0  0  0  0  0
    2.8838    3.7747    5.9979 Cl  0  0  0  0  0
   -2.6069   -0.3504    0.3381 H   0  0  0  0  0
   -1.4188    1.7934    0.3508 H   0  0  0  0  0
    1.0752   -2.3910   -0.5461 H   0  0  0  0  0
    3.4170    0.2474    1.3001 H   0  0  0  0  0
    4.8180   -0.9334   -3.2416 H   0  0  0  0  0
    2.3981   -0.8464   -2.7383 H   0  0  0  0  0
    8.7715   -0.2767   -1.0194 H   0  0  0  0  0
    6.9740    1.0170    0.8629 H   0  0  0  0  0
    8.6920    0.7208    1.0057 H   0  0  0  0  0
    8.3424   -1.6361    1.6616 H   0  0  0  0  0
    6.6146   -1.5143    1.4331 H   0  0  0  0  0
    6.1491    0.1918    4.3652 H   0  0  0  0  0
    0.6061    2.9959   -0.6723 H   0  0  0  0  0
    2.1880    2.3038   -0.4757 H   0  0  0  0  0
    0.3887    2.4702    1.8799 H   0  0  0  0  0
    1.1545    3.1162    3.9247 H   0  0  0  0  0
    5.5932    3.9294    1.9091 H   0  0  0  0  0
    3.7156    3.3892    0.4804 H   0  0  0  0  0
    7.7436    2.8144    6.9312 H   0  0  0  0  0
    7.7663    6.7827    5.2506 H   0  0  0  0  0
    5.8120    6.2106    3.8594 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 32 59  1  0  0  0
 33 34  2  0  0  0
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 34 35  1  0  0  0
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 35 60  1  0  0  0
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 36 39  1  0  0  0
 37 38  2  0  0  0
 37 61  1  0  0  0
 38 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675832

>  <PubChem CID>
86766100

>  <Formula>
C29H21Cl2F4N3O3

>  <Molecular Weight>
606.399000

>  <IUPAC Name>
3-[[5-[2-[[3-chloro-4-(4-chloro-2-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC(=C(C=C1C(F)(F)F)C2=CN=C(C=C2)C(=O)NCCC(=O)O)CNC3=CC(=C(C=C3)C4=C(C=C(C=C4)Cl)F)Cl

>  <Isomeric SMILES>
C1=CC(=C(C=C1C(F)(F)F)C2=CN=C(C=C2)C(=O)NCCC(=O)O)CNC3=CC(=C(C=C3)C4=C(C=C(C=C4)Cl)F)Cl

>  <InChI Std. ID>
InChI=1S/C29H21Cl2F4N3O3/c30-19-4-6-22(25(32)12-19)21-7-5-20(13-24(21)31)37-14-16-1-3-18(29(33,34)35)11-23(16)17-2-8-26(38-15-17)28(41)36-10-9-27(39)40/h1-8,11-13,15,37H,9-10,14H2,(H,36,41)(H,39,40)

>  <InChI Key>
BQRHAEOOZDVNQK-UHFFFAOYSA-N

