
 CHEMBL2018386

 78 79  0  0  0  0  0  0  0  0999 V2000
    3.4941   -1.8906    2.1140 C   0  0  0  0  0
    4.7515   -1.1596    2.5568 C   0  0  0  0  0
    4.8013    0.3346    2.2117 C   0  0  0  0  0
    4.6129    0.7874    0.7487 C   0  0  0  0  0
    5.6797    0.3562   -0.3035 C   0  0  0  0  0
    7.0881    0.8948    0.0693 C   0  0  0  0  0
    8.1616    0.5201   -0.8663 N   0  0  0  0  0
    9.3512    1.3371   -0.6200 C   0  0  0  0  0
   10.5061    1.0081   -1.5419 C   0  0  0  0  0
   10.7721    1.7364   -2.7207 C   0  0  0  0  0
   11.9325    1.4472   -3.4632 C   0  0  0  0  0
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   11.3786   -0.0329   -1.1788 C   0  0  0  0  0
   14.0819    0.1854   -3.8366 C   0  0  0  0  0
    9.8667    2.8395   -3.1963 C   0  0  0  0  0
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    5.8970   -3.1644   -1.7680 C   0  0  0  0  0
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    0.3991   -6.7858   -0.5483 F   0  0  0  0  0
   -0.4507   -4.8085   -0.8452 F   0  0  0  0  0
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    3.5271   -4.9820   -5.8400 N   0  0  0  0  0
    3.2894   -4.9194   -7.1813 C   0  0  0  0  0
    2.2117   -5.1076   -7.7383 O   0  0  0  0  0
    4.3574   -4.5852   -7.9608 N   0  0  0  0  0
    5.7503   -4.3789   -7.6047 C   0  0  0  0  0
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    3.3068    0.4278    0.2900 O   0  0  0  0  0
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    3.4134   -1.9478    1.0255 H   0  0  0  0  0
    2.5975   -1.4018    2.5079 H   0  0  0  0  0
    5.6383   -1.6739    2.1775 H   0  0  0  0  0
    4.8198   -1.2485    3.6489 H   0  0  0  0  0
    5.7461    0.7377    2.5947 H   0  0  0  0  0
    4.0125    0.8169    2.8052 H   0  0  0  0  0
    4.6241    1.8858    0.7631 H   0  0  0  0  0
    5.3872    0.8239   -1.2537 H   0  0  0  0  0
    7.3736    0.5139    1.0560 H   0  0  0  0  0
    7.0148    1.9874    0.1410 H   0  0  0  0  0
    7.8482    0.6476   -1.8319 H   0  0  0  0  0
    9.6895    1.1878    0.4142 H   0  0  0  0  0
    9.1115    2.4037   -0.6984 H   0  0  0  0  0
   12.1585    2.0306   -4.3546 H   0  0  0  0  0
   13.1910   -1.1063   -1.6054 H   0  0  0  0  0
   11.1783   -0.6204   -0.2852 H   0  0  0  0  0
   13.9933    0.5236   -4.8743 H   0  0  0  0  0
   14.3226   -0.8824   -3.8604 H   0  0  0  0  0
   14.9089    0.7251   -3.3637 H   0  0  0  0  0
   10.1896    3.2351   -4.1655 H   0  0  0  0  0
    9.8704    3.6706   -2.4846 H   0  0  0  0  0
    8.8458    2.4657   -3.3227 H   0  0  0  0  0
    5.8637   -1.6866    0.2493 H   0  0  0  0  0
    6.1660   -3.5244   -0.7694 H   0  0  0  0  0
    6.6652   -3.5091   -2.4660 H   0  0  0  0  0
    3.7830   -3.2648   -1.6476 H   0  0  0  0  0
    0.9802   -5.9526   -6.0288 H   0  0  0  0  0
   -0.5516   -6.3523   -4.1889 H   0  0  0  0  0
    2.4361   -5.0787   -1.3628 H   0  0  0  0  0
    4.4713   -4.7660   -5.5355 H   0  0  0  0  0
    4.1170   -4.5663   -8.9437 H   0  0  0  0  0
    5.8208   -3.8343   -6.6591 H   0  0  0  0  0
    6.1884   -3.7465   -8.3832 H   0  0  0  0  0
    6.0594   -6.3633   -6.7799 H   0  0  0  0  0
    7.5476   -5.5234   -7.2585 H   0  0  0  0  0
    6.4755   -6.2128   -8.4916 H   0  0  0  0  0
    2.6579    0.8289    0.8937 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 48  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 35 37  1  0  0  0
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 37 38  1  0  0  0
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 40 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2018386

>  <PubChem CID>
10281316

>  <Formula>
C28H38F3N5O4

>  <Molecular Weight>
565.638000

>  <IUPAC Name>
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC(C(CNCC1=C(C=C(C=C1)C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)C(F)(F)F)NC(=O)NCC)O

>  <Isomeric SMILES>
CCC[C@@H]([C@H](CNCC1=C(C=C(C=C1)C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)C(F)(F)F)NC(=O)NCC)O

>  <InChI Std. ID>
InChI=1S/C28H38F3N5O4/c1-5-7-24(37)23(15-32-14-19-9-8-17(3)12-18(19)4)35-25(38)16-34-26(39)21-13-20(28(29,30)31)10-11-22(21)36-27(40)33-6-2/h8-13,23-24,32,37H,5-7,14-16H2,1-4H3,(H,34,39)(H,35,38)(H2,33,36,40)/t23-,24-/m0/s1

>  <InChI Key>
WMOYUNWNZFLZJG-ZEQRLZLVSA-N

