
 CHEMBL246735

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.4558    5.3178   -2.3500 C   0  0  0  0  0
    2.7811    4.7884   -1.0748 C   0  0  0  0  0
    1.3960    4.1847   -1.2898 C   0  0  0  0  0
    0.8576    3.9995   -2.5799 C   0  0  0  0  0
   -0.4267    3.4805   -2.7700 C   0  0  0  0  0
   -1.2035    3.1225   -1.6754 C   0  0  0  0  0
   -0.6933    3.2822   -0.3896 C   0  0  0  0  0
    0.5907    3.8090   -0.1956 C   0  0  0  0  0
    1.1237    3.9854    1.4415 Cl  0  0  0  0  0
    3.6271    3.7641   -0.5119 O   0  0  0  0  0
    4.7533    4.2103    0.1060 C   0  0  0  0  0
    5.0181    5.3872    0.3000 O   0  0  0  0  0
    5.5518    3.1344    0.3718 N   0  0  0  0  0
    6.8980    3.2038    0.6988 C   0  0  0  0  0
    7.6198    4.3258    1.0244 C   0  0  0  0  0
    8.9025    3.9884    1.2814 O   0  0  0  0  0
    9.0632    2.6298    1.1222 N   0  0  0  0  0
    7.8644    2.1431    0.7535 C   0  0  0  0  0
    7.7062    0.7141    0.4634 C   0  0  0  0  0
    8.5046   -0.2331    1.1194 C   0  0  0  0  0
    8.3424   -1.6029    0.8759 C   0  0  0  0  0
    7.3684   -2.0575   -0.0185 C   0  0  0  0  0
    6.5995   -1.1172   -0.7022 C   0  0  0  0  0
    6.7801    0.2536   -0.4787 C   0  0  0  0  0
    7.2261   -3.4519   -0.1734 N   0  0  0  0  0
    6.2675   -4.1163   -0.9219 C   0  0  0  0  0
    5.3828   -3.6012   -1.5964 O   0  0  0  0  0
    6.4126   -5.6214   -0.8108 C   0  0  0  0  0
    5.3394   -6.3433   -1.6086 C   0  0  0  0  0
    5.5025   -7.8220   -1.4569 C   0  0  0  0  0
    6.2710   -8.5291   -2.0859 O   0  0  0  0  0
    4.7421   -8.3334   -0.4721 O   0  0  0  0  0
    4.4188    5.7870   -2.1258 H   0  0  0  0  0
    2.8359    6.0642   -2.8564 H   0  0  0  0  0
    3.6775    4.5006   -3.0468 H   0  0  0  0  0
    2.6706    5.6260   -0.3731 H   0  0  0  0  0
    1.4209    4.2618   -3.4721 H   0  0  0  0  0
   -0.8186    3.3600   -3.7775 H   0  0  0  0  0
   -2.2027    2.7210   -1.8222 H   0  0  0  0  0
   -1.3049    2.9983    0.4636 H   0  0  0  0  0
    5.1354    2.2348    0.1833 H   0  0  0  0  0
    7.3885    5.3763    1.1246 H   0  0  0  0  0
    9.2633    0.0877    1.8322 H   0  0  0  0  0
    8.9830   -2.3007    1.4091 H   0  0  0  0  0
    5.8533   -1.4122   -1.4337 H   0  0  0  0  0
    6.1944    0.9405   -1.0824 H   0  0  0  0  0
    7.8711   -4.0247    0.3569 H   0  0  0  0  0
    6.3471   -5.9014    0.2477 H   0  0  0  0  0
    7.4084   -5.9050   -1.1724 H   0  0  0  0  0
    5.3984   -6.0989   -2.6756 H   0  0  0  0  0
    4.3328   -6.0535   -1.2828 H   0  0  0  0  0
    4.9482   -9.2921   -0.4798 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 10  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246735

>  <PubChem CID>
11167018

>  <Formula>
C22H20ClN3O6

>  <Molecular Weight>
457.867000

>  <IUPAC Name>
4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)NC(=O)CCC(=O)O

>  <Isomeric SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)NC(=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H20ClN3O6/c1-13(16-4-2-3-5-17(16)23)32-22(30)25-18-12-31-26-21(18)14-6-8-15(9-7-14)24-19(27)10-11-20(28)29/h2-9,12-13H,10-11H2,1H3,(H,24,27)(H,25,30)(H,28,29)

>  <InChI Key>
OMOMFBJGKABUGF-UHFFFAOYSA-N

