
 CHEMBL3344423

 56 59  0  0  0  0  0  0  0  0999 V2000
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    4.2662    0.4397    4.0147 C   0  0  0  0  0
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    5.5216    1.4776    5.8364 C   0  0  0  0  0
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    5.8784   -0.8391    5.3345 C   0  0  0  0  0
    4.9380   -0.7676    4.2918 C   0  0  0  0  0
    4.6875   -2.2454    3.4244 Cl  0  0  0  0  0
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    7.2638    2.5148   10.0247 C   0  0  0  0  0
    7.1940    1.6533   11.1595 O   0  0  0  0  0
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   -6.3720    0.1182   -0.1240 Cl  0  0  0  0  0
    0.0333    0.1400   -1.3092 H   0  0  0  0  0
    0.1457    1.4087   -0.1014 H   0  0  0  0  0
   -2.0221    0.2052    0.0361 H   0  0  0  0  0
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    0.1103   -2.1413    1.9480 H   0  0  0  0  0
    0.0093   -3.4542    0.7690 H   0  0  0  0  0
    2.2138   -2.2791    0.5420 H   0  0  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3344423

>  <PubChem CID>
118717781

>  <Formula>
C22H22Cl2FN5O4

>  <Molecular Weight>
510.347000

>  <IUPAC Name>
[4-[3-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-(3-chlorophenyl)methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCN1C2=NC(=NO2)C3=CC(=C(C=C3Cl)OCC(CO)N)F)C(=O)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1C2=NC(=NO2)C3=CC(=C(C=C3Cl)OC[C@H](CO)N)F)C(=O)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H22Cl2FN5O4/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-27-20(28-34-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/m0/s1

>  <InChI Key>
AJXAOSOMBAPPOA-HNNXBMFYSA-N

