
 CHEMBL486650

 71 73  0  0  0  0  0  0  0  0999 V2000
    2.5365   -2.0345   -0.2543 C   0  0  0  0  0
    3.3543   -1.2936    0.8240 C   0  0  0  0  0
    2.6724   -1.5644    2.1853 C   0  0  0  0  0
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    6.1702    4.2531   -0.6207 N   0  0  0  0  0
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    7.8839    5.8977   -1.3308 C   0  0  0  0  0
    9.2298    6.1962   -1.5649 C   0  0  0  0  0
   10.2168    5.2297   -1.3797 C   0  0  0  0  0
    9.8512    3.9685   -0.9132 C   0  0  0  0  0
    8.5031    3.6763   -0.6604 C   0  0  0  0  0
   11.4889    5.6482   -1.6402 O   0  0  0  0  0
   12.3917    4.6608   -2.1095 C   0  0  0  0  0
   11.8649    3.9591   -3.1360 F   0  0  0  0  0
   13.5110    5.2760   -2.5527 F   0  0  0  0  0
   12.7458    3.8146   -1.1191 F   0  0  0  0  0
    3.0088   -1.9791   -1.2411 H   0  0  0  0  0
    1.5295   -1.6106   -0.3466 H   0  0  0  0  0
    2.4288   -3.0975   -0.0075 H   0  0  0  0  0
    1.6372   -1.2042    2.1986 H   0  0  0  0  0
    3.2126   -1.0829    3.0090 H   0  0  0  0  0
    2.6396   -2.6385    2.4049 H   0  0  0  0  0
    5.2887   -1.8757   -0.0640 H   0  0  0  0  0
    4.7268   -2.9616    1.2029 H   0  0  0  0  0
    5.3920   -1.3771    1.6291 H   0  0  0  0  0
    2.3657    0.9718    2.1860 H   0  0  0  0  0
    2.5719    3.3013    1.5905 H   0  0  0  0  0
    4.7226    2.2301   -1.9872 H   0  0  0  0  0
    4.5340   -0.1272   -1.3916 H   0  0  0  0  0
    2.7868    6.1758   -0.4897 H   0  0  0  0  0
    1.8559    4.7973    0.0586 H   0  0  0  0  0
    3.7826    4.8515   -3.2133 H   0  0  0  0  0
    2.7156    4.6993   -5.3802 H   0  0  0  0  0
   -1.1548    5.1542   -3.5257 H   0  0  0  0  0
   -0.0772    5.2670   -1.3172 H   0  0  0  0  0
    1.5674    5.5819   -6.9965 H   0  0  0  0  0
   -0.6973    5.5185   -8.4404 H   0  0  0  0  0
   -0.2229    3.8116   -8.4682 H   0  0  0  0  0
    2.0666    4.5298   -9.3949 H   0  0  0  0  0
    0.4477    5.4481  -12.6057 H   0  0  0  0  0
    1.7464    6.8172  -10.2908 H   0  0  0  0  0
    6.0422    3.3516   -0.1912 H   0  0  0  0  0
    7.1615    6.6890   -1.5010 H   0  0  0  0  0
    9.4986    7.1936   -1.9051 H   0  0  0  0  0
   10.5848    3.1919   -0.7178 H   0  0  0  0  0
    8.2474    2.6825   -0.2996 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  5  1  0  0  0
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  7  8  2  0  0  0
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 32 33  1  0  0  0
 32 68  1  0  0  0
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 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL486650

>  <PubChem CID>
10210150

>  <Formula>
C29H30F3N3O6

>  <Molecular Weight>
573.569000

>  <IUPAC Name>
3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)N(CC2=CC=C(C=C2)C(=O)NCC(C(=O)O)O)C(=O)NC3=CC=C(C=C3)OC(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)N(CC2=CC=C(C=C2)C(=O)NCC(C(=O)O)O)C(=O)NC3=CC=C(C=C3)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H30F3N3O6/c1-28(2,3)20-8-12-22(13-9-20)35(27(40)34-21-10-14-23(15-11-21)41-29(30,31)32)17-18-4-6-19(7-5-18)25(37)33-16-24(36)26(38)39/h4-15,24,36H,16-17H2,1-3H3,(H,33,37)(H,34,40)(H,38,39)

>  <InChI Key>
CIDYLAWHEXYTGX-UHFFFAOYSA-N

