
 Ki16425

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.3709    2.1918   -1.7786 C   0  0  0  0  0
    5.1994    1.0983   -1.2168 C   0  0  0  0  0
    6.4309    0.9474   -1.7198 N   0  0  0  0  0
    6.9681   -0.1425   -1.0898 O   0  0  0  0  0
    6.0760   -0.6659   -0.2023 C   0  0  0  0  0
    4.9190    0.1007   -0.2253 C   0  0  0  0  0
    3.7880   -0.1625    0.5426 N   0  0  0  0  0
    2.6411    0.5782    0.5896 C   0  0  0  0  0
    2.4279    1.6446    0.0359 O   0  0  0  0  0
    1.7132   -0.0758    1.3386 O   0  0  0  0  0
    0.3964    0.5149    1.3191 C   0  0  0  0  0
   -0.6217   -0.5655    1.6807 C   0  0  0  0  0
    0.2614    1.7384    2.2116 C   0  0  0  0  0
   -0.3562    2.8816    1.6600 C   0  0  0  0  0
   -0.5231    4.0505    2.4046 C   0  0  0  0  0
   -0.0783    4.1030    3.7199 C   0  0  0  0  0
    0.5307    2.9846    4.2878 C   0  0  0  0  0
    0.7006    1.8088    3.5437 C   0  0  0  0  0
    1.4679    0.4835    4.3442 Cl  0  0  0  0  0
    6.5813   -1.8399    0.5064 C   0  0  0  0  0
    6.2550   -2.1016    1.8419 C   0  0  0  0  0
    6.7996   -3.2097    2.5073 C   0  0  0  0  0
    7.6958   -4.0704    1.8574 C   0  0  0  0  0
    8.0090   -3.8235    0.5173 C   0  0  0  0  0
    7.4599   -2.7225   -0.1455 C   0  0  0  0  0
    8.3256   -5.2307    2.5858 C   0  0  0  0  0
    7.3583   -6.7597    2.4136 S   0  0  0  0  0
    8.4110   -7.8470    3.4319 C   0  0  0  0  0
    7.8115   -9.2429    3.5263 C   0  0  0  0  0
    8.6796  -10.1791    4.3216 C   0  0  0  0  0
    8.7537  -11.3845    4.1598 O   0  0  0  0  0
    9.3417   -9.5940    5.3349 O   0  0  0  0  0
    3.4118    1.8093   -2.1404 H   0  0  0  0  0
    4.8607    2.6616   -2.6391 H   0  0  0  0  0
    4.2069    2.9767   -1.0343 H   0  0  0  0  0
    3.7755   -1.0053    1.0986 H   0  0  0  0  0
    0.1738    0.7951    0.2792 H   0  0  0  0  0
   -0.4576   -0.9697    2.6839 H   0  0  0  0  0
   -0.5353   -1.4094    0.9873 H   0  0  0  0  0
   -1.6451   -0.1790    1.6286 H   0  0  0  0  0
   -0.7034    2.8727    0.6274 H   0  0  0  0  0
   -0.9938    4.9204    1.9521 H   0  0  0  0  0
   -0.2003    5.0133    4.3011 H   0  0  0  0  0
    0.8772    3.0368    5.3172 H   0  0  0  0  0
    5.6078   -1.4313    2.4012 H   0  0  0  0  0
    6.5343   -3.3853    3.5482 H   0  0  0  0  0
    8.6926   -4.4780   -0.0199 H   0  0  0  0  0
    7.7383   -2.5531   -1.1851 H   0  0  0  0  0
    8.4277   -4.9847    3.6486 H   0  0  0  0  0
    9.3368   -5.4011    2.1981 H   0  0  0  0  0
    8.5003   -7.3990    4.4269 H   0  0  0  0  0
    9.4114   -7.8933    2.9874 H   0  0  0  0  0
    7.7067   -9.6728    2.5229 H   0  0  0  0  0
    6.8249   -9.2196    4.0027 H   0  0  0  0  0
    9.7983  -10.3396    5.7809 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
Ki16425

>  <PubChem CID>
10367662

>  <Formula>
C23H23ClN2O5S

>  <Molecular Weight>
474.956000

>  <IUPAC Name>
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O

>  <Isomeric SMILES>
CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)

>  <InChI Key>
LLIFMNUXGDHTRO-UHFFFAOYSA-N

