
 SCHEMBL2101506

 49 51  0  0  0  0  0  0  0  0999 V2000
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    1.1068   -0.5023    1.9133 C   0  0  0  0  0
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    2.8843   -1.0117    0.3448 C   0  0  0  0  0
    1.6915   -1.3879    0.9886 C   0  0  0  0  0
    1.0807   -2.6339    0.7041 N   0  0  0  0  0
    1.3031   -3.4040   -0.4213 C   0  0  0  0  0
    2.0291   -3.1417   -1.3721 O   0  0  0  0  0
    0.4680   -4.6316   -0.4773 C   0  0  0  0  0
    0.4706   -5.4998    0.5416 C   0  0  0  0  0
   -0.2495   -6.6633    0.4595 N   0  0  0  0  0
   -0.8528   -7.1344   -0.6819 C   0  0  0  0  0
   -1.5242   -8.1605   -0.6569 O   0  0  0  0  0
   -0.5150   -6.4063   -1.9622 C   0  0  0  0  0
   -0.2779   -4.9031   -1.7618 C   0  0  0  0  0
   -1.5900   -4.1265   -1.8815 C   0  0  0  0  0
   -2.4759   -3.9649   -0.8019 C   0  0  0  0  0
   -3.6831   -3.2814   -0.9684 C   0  0  0  0  0
   -4.0196   -2.7719   -2.2157 C   0  0  0  0  0
   -3.1694   -2.9289   -3.3017 C   0  0  0  0  0
   -1.9581   -3.6025   -3.1354 C   0  0  0  0  0
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    5.7400    0.9307   -2.2287 C   0  0  0  0  0
    6.0598    0.2929   -3.4597 O   0  0  0  0  0
    3.4942    2.7190    1.6960 Cl  0  0  0  0  0
    0.0033   -0.6178    3.7454 H   0  0  0  0  0
   -0.5626   -1.7711    2.5505 H   0  0  0  0  0
   -0.9426   -0.0627    2.3411 H   0  0  0  0  0
    1.2496    1.4654    2.8082 H   0  0  0  0  0
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    0.3015   -2.9079    1.2801 H   0  0  0  0  0
    1.0042   -5.3384    1.4704 H   0  0  0  0  0
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    0.4036   -6.8692   -2.3484 H   0  0  0  0  0
    0.3623   -4.5801   -2.5953 H   0  0  0  0  0
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   -3.4563   -2.5326   -4.2704 H   0  0  0  0  0
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    5.4361   -0.9145   -1.1524 H   0  0  0  0  0
    6.6665    1.1963   -1.7110 H   0  0  0  0  0
    5.1968    1.8583   -2.4398 H   0  0  0  0  0
    6.5267    0.9488   -4.0053 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 33  1  0  0  0
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  4 29  1  0  0  0
  5  6  1  0  0  0
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  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 28 49  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2101506

>  <PubChem CID>
46832336

>  <Formula>
C21H20ClFN2O4

>  <Molecular Weight>
418.849000

>  <IUPAC Name>
(4S)-N-[4-chloro-5-(2-hydroxyethoxy)-2-methylphenyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1NC(=O)C2=CNC(=O)CC2C3=CC=C(C=C3)F)OCCO)Cl

>  <Isomeric SMILES>
CC1=CC(=C(C=C1NC(=O)C2=CNC(=O)C[C@H]2C3=CC=C(C=C3)F)OCCO)Cl

>  <InChI Std. ID>
InChI=1S/C21H20ClFN2O4/c1-12-8-17(22)19(29-7-6-26)10-18(12)25-21(28)16-11-24-20(27)9-15(16)13-2-4-14(23)5-3-13/h2-5,8,10-11,15,26H,6-7,9H2,1H3,(H,24,27)(H,25,28)/t15-/m0/s1

>  <InChI Key>
GGNOURYPUNZEOQ-HNNXBMFYSA-N

