
 CHEMBL39269

 67 71  0  0  0  0  0  0  0  0999 V2000
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   20.7760    1.6349   -2.3601 H   0  0  0  0  0
   21.8849   -0.5106   -1.7872 H   0  0  0  0  0
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   14.6472   -5.6673    0.9424 H   0  0  0  0  0
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    9.8942   -9.8451   -4.1090 H   0  0  0  0  0
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  1 40  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL39269

>  <PubChem CID>
12017001

>  <Formula>
C30H28N4O4S

>  <Molecular Weight>
540.638000

>  <IUPAC Name>
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(2-phenyl-1,3-oxazol-5-yl)benzenesulfonamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC=C(O2)C3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)CCNCC(C5=CN=CC=C5)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NC=C(O2)C3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)CCNC[C@@H](C5=CN=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C30H28N4O4S/c35-28(25-7-4-17-31-19-25)20-32-18-16-22-8-12-26(13-9-22)34-39(36,37)27-14-10-23(11-15-27)29-21-33-30(38-29)24-5-2-1-3-6-24/h1-15,17,19,21,28,32,34-35H,16,18,20H2/t28-/m0/s1

>  <InChI Key>
AOUHAYHMZPANLU-NDEPHWFRSA-N

