
 CHEMBL232750

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.3424   -0.6306    0.6028 C   0  0  0  0  0
    2.2675   -0.3033   -0.4337 C   0  0  0  0  0
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    3.3920   -1.2764   -3.9130 C   0  0  0  0  0
    2.9978   -2.6225   -3.9890 C   0  0  0  0  0
    2.3450   -3.1234   -2.8561 C   0  0  0  0  0
    2.0737   -2.4093   -1.7271 N   0  0  0  0  0
    3.3215   -3.4313   -5.1922 C   0  0  0  0  0
    4.6056   -3.2898   -5.7671 C   0  0  0  0  0
    4.9746   -3.9747   -6.9259 C   0  0  0  0  0
    4.0832   -4.8350   -7.5476 C   0  0  0  0  0
    2.8138   -5.0187   -6.9995 C   0  0  0  0  0
    2.4330   -4.3287   -5.8340 C   0  0  0  0  0
    1.0908   -4.5888   -5.2923 C   0  0  0  0  0
    0.7912   -5.6137   -4.7128 O   0  0  0  0  0
    0.3145   -3.5047   -5.5294 O   0  0  0  0  0
   -1.0199   -3.6021   -5.0373 C   0  0  0  0  0
    1.7443   -6.0914   -7.8371 Cl  0  0  0  0  0
    6.5436   -3.7381   -7.5898 Cl  0  0  0  0  0
    3.6002    0.7316   -2.7055 F   0  0  0  0  0
    0.9471   -0.5717    0.1079 N   0  0  0  0  0
    0.1139    0.4346    0.5305 C   0  0  0  0  0
    0.4181    1.6202    0.5508 O   0  0  0  0  0
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   -1.9309   -1.0318    0.2649 N   0  0  0  0  0
   -2.4715   -0.7327   -0.9845 C   0  0  0  0  0
   -2.2911    0.3462   -1.5476 O   0  0  0  0  0
   -3.3096   -1.8776   -1.5834 C   0  0  0  0  0
   -4.5874   -1.5071   -1.8652 F   0  0  0  0  0
   -2.7788   -2.3740   -2.7332 F   0  0  0  0  0
   -3.4014   -2.9352   -0.7214 F   0  0  0  0  0
    3.1851   -0.0583    1.5230 H   0  0  0  0  0
    4.3418   -0.3919    0.2216 H   0  0  0  0  0
    3.3339   -1.6941    0.8700 H   0  0  0  0  0
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    3.9000   -0.7845   -4.7389 H   0  0  0  0  0
    2.0209   -4.1597   -2.7971 H   0  0  0  0  0
    5.3430   -2.6331   -5.3038 H   0  0  0  0  0
    4.3746   -5.3603   -8.4547 H   0  0  0  0  0
   -1.3516   -2.5960   -4.7683 H   0  0  0  0  0
   -1.1002   -4.2363   -4.1472 H   0  0  0  0  0
   -1.6659   -3.9842   -5.8317 H   0  0  0  0  0
    0.6221   -1.5298    0.0870 H   0  0  0  0  0
   -0.4354    0.0716    3.1653 H   0  0  0  0  0
   -1.8860   -1.0096    2.9997 H   0  0  0  0  0
   -3.1324    0.8486    1.8440 H   0  0  0  0  0
   -1.6856    1.9252    2.0241 H   0  0  0  0  0
   -2.1689   -1.9224    0.6915 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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 13 19  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 17 18  1  0  0  0
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 22 23  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
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 26 48  1  0  0  0
 27 49  1  0  0  0
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 28 29  1  0  0  0
 28 51  1  0  0  0
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 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL232750

>  <PubChem CID>
44432220

>  <Formula>
C21H17Cl2F4N3O4

>  <Molecular Weight>
522.278000

>  <IUPAC Name>
methyl 2,4-dichloro-6-[5-fluoro-6-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]pyridin-3-yl]benzoate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C1=C(C=C(C=N1)C2=CC(=CC(=C2C(=O)OC)Cl)Cl)F)NC(=O)C3(CC3)NC(=O)C(F)(F)F

>  <Isomeric SMILES>
C[C@H](C1=C(C=C(C=N1)C2=CC(=CC(=C2C(=O)OC)Cl)Cl)F)NC(=O)C3(CC3)NC(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H17Cl2F4N3O4/c1-9(29-18(32)20(3-4-20)30-19(33)21(25,26)27)16-14(24)5-10(8-28-16)12-6-11(22)7-13(23)15(12)17(31)34-2/h5-9H,3-4H2,1-2H3,(H,29,32)(H,30,33)/t9-/m1/s1

>  <InChI Key>
AIWPMGMGPHDOPW-SECBINFHSA-N

