
 CHEMBL610740

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.0340    0.7086   -1.2896 C   0  0  0  0  0
    0.3396    1.1564    0.0037 C   0  0  0  0  0
   -1.1737    0.9311   -0.1083 C   0  0  0  0  0
    1.0137    0.5288    1.2606 C   0  0  0  0  0
    0.5389    1.2028    2.5481 C   0  0  0  0  0
    1.1981    2.3524    3.0145 C   0  0  0  0  0
    0.7760    2.9903    4.1838 C   0  0  0  0  0
   -0.3119    2.4886    4.8934 C   0  0  0  0  0
   -0.9834    1.3568    4.4419 C   0  0  0  0  0
   -0.5646    0.7177    3.2722 C   0  0  0  0  0
   -0.8314    3.2729    6.3331 Cl  0  0  0  0  0
    0.9324   -1.0089    1.3387 C   0  0  0  0  0
    0.2297   -1.6638    0.5755 O   0  0  0  0  0
    1.7367   -1.5430    2.3261 N   0  0  0  0  0
    1.7775   -2.8815    2.5900 C   0  0  0  0  0
    2.5964   -3.4713    3.4377 N   0  0  0  0  0
    2.2667   -4.8033    3.3277 C   0  0  0  0  0
    1.2219   -4.9514    2.4313 C   0  0  0  0  0
    0.9049   -3.7192    1.9603 O   0  0  0  0  0
    0.6272   -6.1557    2.0826 C   0  0  0  0  0
    1.1678   -7.2899    2.6967 C   0  0  0  0  0
    2.2338   -7.1840    3.6009 C   0  0  0  0  0
    2.7986   -5.9451    3.9389 C   0  0  0  0  0
    2.8720   -8.6183    4.3123 Cl  0  0  0  0  0
    2.1099    0.9067   -1.2428 H   0  0  0  0  0
    0.6345    1.2570   -2.1497 H   0  0  0  0  0
    0.8931   -0.3581   -1.4874 H   0  0  0  0  0
    0.4844    2.2443    0.0648 H   0  0  0  0  0
   -1.4387   -0.1267   -0.1816 H   0  0  0  0  0
   -1.5660    1.4217   -1.0061 H   0  0  0  0  0
   -1.7069    1.3565    0.7463 H   0  0  0  0  0
    2.0916    0.7392    1.1741 H   0  0  0  0  0
    2.0428    2.7674    2.4673 H   0  0  0  0  0
    1.2942    3.8792    4.5325 H   0  0  0  0  0
   -1.8392    0.9671    4.9886 H   0  0  0  0  0
   -1.1171   -0.1555    2.9279 H   0  0  0  0  0
    2.3500   -0.9666    2.8828 H   0  0  0  0  0
   -0.1921   -6.2037    1.3760 H   0  0  0  0  0
    0.7514   -8.2665    2.4571 H   0  0  0  0  0
    3.6226   -5.8651    4.6379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610740

>  <PubChem CID>
46226234

>  <Formula>
C18H16Cl2N2O2

>  <Molecular Weight>
363.238000

>  <IUPAC Name>
(2S)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-chlorophenyl)-3-methylbutanamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC3=C(O2)C=CC(=C3)Cl

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC3=C(O2)C=CC(=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H16Cl2N2O2/c1-10(2)16(11-3-5-12(19)6-4-11)17(23)22-18-21-14-9-13(20)7-8-15(14)24-18/h3-10,16H,1-2H3,(H,21,22,23)/t16-/m0/s1

>  <InChI Key>
BEIGLEPJTIPDQW-INIZCTEOSA-N

