
 CHEMBL254572

 55 57  0  0  0  0  0  0  0  0999 V2000
    7.4990   -0.7087    3.6096 C   0  0  0  0  0
    6.5859    0.4195    3.1406 C   0  0  0  0  0
    6.1532    0.2856    1.6692 C   0  0  0  0  0
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    3.1981   -2.1651    1.3458 C   0  0  0  0  0
    3.9296   -1.0142    1.6477 C   0  0  0  0  0
    3.1176   -4.3733    0.5464 F   0  0  0  0  0
    5.8728   -4.5273    0.0904 C   0  0  0  0  0
    5.6044   -5.6305    0.8425 F   0  0  0  0  0
    5.4993   -4.8314   -1.1824 F   0  0  0  0  0
    7.2343   -4.4347    0.0600 F   0  0  0  0  0
    5.4378    1.5059    1.2486 N   0  0  0  0  0
    6.0248    2.5430    0.6837 C   0  0  0  0  0
    5.6817    3.7948    0.2091 C   0  0  0  0  0
    7.0795    4.0439   -0.2400 C   0  0  0  0  0
    7.7603    4.8400   -0.8433 O   0  0  0  0  0
    7.4553    2.7540    0.3615 C   0  0  0  0  0
    8.5150    2.1968    0.5125 O   0  0  0  0  0
    4.5694    4.4987    0.1321 N   0  0  0  0  0
    4.2743    5.8135   -0.3244 C   0  0  0  0  0
    5.2199    6.6985   -0.8264 C   0  0  0  0  0
    4.8471    7.9581   -1.2875 C   0  0  0  0  0
    3.5164    8.3761   -1.2310 C   0  0  0  0  0
    2.5240    7.5622   -0.6824 C   0  0  0  0  0
    2.9289    6.2649   -0.2597 C   0  0  0  0  0
    2.0365    5.3348    0.2520 O   0  0  0  0  0
    1.0797    7.9660   -0.5194 C   0  0  0  0  0
    0.3047    7.0451   -0.2224 O   0  0  0  0  0
    0.5779    9.2743   -0.6354 N   0  0  0  0  0
   -0.8558    9.4278   -0.4163 C   0  0  0  0  0
    1.2596   10.4434   -1.1633 C   0  0  0  0  0
    7.9239   -0.4676    4.5894 H   0  0  0  0  0
    8.3297   -0.8642    2.9132 H   0  0  0  0  0
    6.9498   -1.6497    3.7106 H   0  0  0  0  0
    7.1323    1.3633    3.2668 H   0  0  0  0  0
    5.7121    0.4770    3.8005 H   0  0  0  0  0
    7.0558    0.1875    1.0528 H   0  0  0  0  0
    7.0167   -2.1032    0.7069 H   0  0  0  0  0
    2.1251   -2.1965    1.5117 H   0  0  0  0  0
    3.3990   -0.1658    2.0708 H   0  0  0  0  0
    4.4640    1.5524    1.5359 H   0  0  0  0  0
    3.6847    4.0895    0.4556 H   0  0  0  0  0
    6.2682    6.4527   -0.8882 H   0  0  0  0  0
    5.6073    8.6198   -1.6986 H   0  0  0  0  0
    3.3242    9.3494   -1.6495 H   0  0  0  0  0
    1.1357    5.7298    0.1783 H   0  0  0  0  0
   -1.1486    8.9029    0.4987 H   0  0  0  0  0
   -1.3933    8.9982   -1.2664 H   0  0  0  0  0
   -1.1287   10.4811   -0.3024 H   0  0  0  0  0
    2.1418   10.6551   -0.5547 H   0  0  0  0  0
    0.6185   11.3292   -1.1245 H   0  0  0  0  0
    1.5227   10.2638   -2.2093 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
 11 14  1  0  0  0
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 15 16  1  0  0  0
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 20 21  2  0  0  0
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 23 28  1  0  0  0
 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL254572

>  <PubChem CID>
44447958

>  <Formula>
C23H21F4N3O4

>  <Molecular Weight>
479.432000

>  <IUPAC Name>
3-[[2-[[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C1=CC(=C(C=C1)F)C(F)(F)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC(=C(C=C1)F)C(F)(F)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C23H21F4N3O4/c1-4-15(11-8-9-14(24)13(10-11)23(25,26)27)28-17-18(21(33)20(17)32)29-16-7-5-6-12(19(16)31)22(34)30(2)3/h5-10,15,28-29,31H,4H2,1-3H3/t15-/m1/s1

>  <InChI Key>
AMARTMBZWFOXQM-OAHLLOKOSA-N

