
 CHEMBL464301

 49 51  0  0  0  0  0  0  0  0999 V2000
    7.9136    5.3289   -0.7249 C   0  0  0  0  0
    8.5369    4.5791   -1.8056 N   0  0  0  0  0
    9.4786    5.3069   -2.6413 C   0  0  0  0  0
    8.3814    3.2196   -2.0733 C   0  0  0  0  0
    9.1150    2.6208   -2.8658 O   0  0  0  0  0
    7.3477    2.3970   -1.3948 C   0  0  0  0  0
    7.6465    1.0652   -1.0562 C   0  0  0  0  0
    6.7009    0.2269   -0.4289 C   0  0  0  0  0
    5.4425    0.7592   -0.1458 C   0  0  0  0  0
    5.1155    2.0664   -0.5229 C   0  0  0  0  0
    6.0538    2.8736   -1.1687 C   0  0  0  0  0
    7.0718   -1.1146   -0.1554 N   0  0  0  0  0
    6.3537   -2.2135   -0.0558 C   0  0  0  0  0
    6.6026   -3.5314    0.2514 C   0  0  0  0  0
    5.1916   -3.9164   -0.0149 C   0  0  0  0  0
    4.4992   -4.9008    0.0396 O   0  0  0  0  0
    4.9106   -2.4884   -0.2895 C   0  0  0  0  0
    3.8836   -1.9206   -0.5724 O   0  0  0  0  0
    7.5954   -4.3132    0.6267 N   0  0  0  0  0
    8.7994   -3.8215    1.3575 C   0  0  0  0  0
    9.1685   -4.8812    2.4015 C   0  0  0  0  0
   10.3989   -5.5565    2.4167 C   0  0  0  0  0
   10.6839   -6.5040    3.4048 C   0  0  0  0  0
    9.7425   -6.8019    4.3860 C   0  0  0  0  0
    8.5123   -6.1528    4.3835 C   0  0  0  0  0
    8.2293   -5.1989    3.4042 C   0  0  0  0  0
    9.9515   -3.3593    0.4215 C   0  0  0  0  0
   11.0128   -2.9010    1.1298 F   0  0  0  0  0
   10.3961   -4.3495   -0.3863 F   0  0  0  0  0
    9.5530   -2.3364   -0.3755 F   0  0  0  0  0
    8.8722    0.4969   -1.3407 O   0  0  0  0  0
    7.4560    4.6799    0.0218 H   0  0  0  0  0
    7.1611    5.9953   -1.1570 H   0  0  0  0  0
    8.6765    5.9275   -0.2175 H   0  0  0  0  0
    9.5967    6.3373   -2.2945 H   0  0  0  0  0
    9.1069    5.3105   -3.6704 H   0  0  0  0  0
   10.4515    4.8058   -2.6172 H   0  0  0  0  0
    4.6900    0.1747    0.3736 H   0  0  0  0  0
    4.1166    2.4470   -0.3202 H   0  0  0  0  0
    5.7581    3.8657   -1.4970 H   0  0  0  0  0
    8.0877   -1.1920   -0.3122 H   0  0  0  0  0
    7.4612   -5.3239    0.7177 H   0  0  0  0  0
    8.5129   -2.9325    1.9380 H   0  0  0  0  0
   11.1683   -5.3654    1.6715 H   0  0  0  0  0
   11.6464   -7.0107    3.4070 H   0  0  0  0  0
    9.9683   -7.5404    5.1511 H   0  0  0  0  0
    7.7722   -6.3881    5.1444 H   0  0  0  0  0
    7.2594   -4.7035    3.4234 H   0  0  0  0  0
    9.2979    1.0579   -2.0295 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
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 20 27  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
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 27 29  1  0  0  0
 27 28  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL464301

>  <PubChem CID>
44565148

>  <Formula>
C21H18F3N3O4

>  <Molecular Weight>
433.387000

>  <IUPAC Name>
3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C(=O)C1=C(C(=CC=C1)NC2=C(C(=O)C2=O)NC(C3=CC=CC=C3)C(F)(F)F)O

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(C(=CC=C1)NC2=C(C(=O)C2=O)N[C@@H](C3=CC=CC=C3)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C21H18F3N3O4/c1-27(2)20(31)12-9-6-10-13(16(12)28)25-14-15(18(30)17(14)29)26-19(21(22,23)24)11-7-4-3-5-8-11/h3-10,19,25-26,28H,1-2H3/t19-/m0/s1

>  <InChI Key>
IPLGVPPLWIAZSG-IBGZPJMESA-N

