
 CHEMBL401512

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.3313   -1.5652    2.1186 C   0  0  0  0  0
    3.9656   -0.2177    1.5022 C   0  0  0  0  0
    4.7896    0.1128    0.2400 C   0  0  0  0  0
    4.6266   -0.8344   -0.9370 C   0  0  0  0  0
    3.4386   -1.5300   -1.2020 C   0  0  0  0  0
    3.3769   -2.4351   -2.2596 C   0  0  0  0  0
    4.4694   -2.6517   -3.0891 C   0  0  0  0  0
    5.6466   -1.9454   -2.8634 C   0  0  0  0  0
    5.7230   -1.0438   -1.7976 C   0  0  0  0  0
    2.2447   -3.1194   -2.4711 F   0  0  0  0  0
    4.4785    1.4879   -0.1927 N   0  0  0  0  0
    5.3739    2.4599   -0.2514 C   0  0  0  0  0
    5.4367    3.8210   -0.4944 C   0  0  0  0  0
    6.8958    3.8312   -0.2150 C   0  0  0  0  0
    7.8298    4.5828   -0.0573 O   0  0  0  0  0
    6.8460    2.3698   -0.0822 C   0  0  0  0  0
    7.7027    1.5408    0.0973 O   0  0  0  0  0
    4.5830    4.7864   -0.7937 N   0  0  0  0  0
    4.7456    6.1677   -1.0995 C   0  0  0  0  0
    5.9789    6.8157   -1.2019 C   0  0  0  0  0
    6.0745    8.1693   -1.5437 C   0  0  0  0  0
    4.9276    8.9176   -1.7799 C   0  0  0  0  0
    3.6699    8.3282   -1.6295 C   0  0  0  0  0
    3.5902    6.9502   -1.3337 C   0  0  0  0  0
    2.3785    6.2874   -1.2898 O   0  0  0  0  0
    2.4375    9.1185   -1.8956 C   0  0  0  0  0
    1.4953    8.5083   -2.4060 O   0  0  0  0  0
    2.3878   10.4852   -1.5996 N   0  0  0  0  0
    3.0477   11.0796   -0.4418 C   0  0  0  0  0
    1.2624   11.2469   -2.1191 C   0  0  0  0  0
    3.8127   -1.6955    3.0738 H   0  0  0  0  0
    5.4075   -1.6345    2.3075 H   0  0  0  0  0
    4.0443   -2.3993    1.4716 H   0  0  0  0  0
    4.1544    0.5582    2.2560 H   0  0  0  0  0
    2.8893   -0.1838    1.2989 H   0  0  0  0  0
    5.8359    0.0403    0.5600 H   0  0  0  0  0
    2.5543   -1.4071   -0.5858 H   0  0  0  0  0
    4.3964   -3.3667   -3.9020 H   0  0  0  0  0
    6.5088   -2.0999   -3.5073 H   0  0  0  0  0
    6.6584   -0.5105   -1.6287 H   0  0  0  0  0
    3.4942    1.6396   -0.4057 H   0  0  0  0  0
    3.5816    4.5720   -0.8648 H   0  0  0  0  0
    6.9143    6.2972   -1.0587 H   0  0  0  0  0
    7.0562    8.6289   -1.6380 H   0  0  0  0  0
    5.0279    9.9541   -2.0912 H   0  0  0  0  0
    1.7154    6.8769   -1.7192 H   0  0  0  0  0
    3.9166   10.5180   -0.1024 H   0  0  0  0  0
    2.3305   11.1025    0.3850 H   0  0  0  0  0
    3.3498   12.1021   -0.6880 H   0  0  0  0  0
    0.8211   10.7648   -2.9957 H   0  0  0  0  0
    1.6154   12.2414   -2.4098 H   0  0  0  0  0
    0.5013   11.3412   -1.3390 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 24  1  0  0  0
 19 20  2  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 45  1  0  0  0
 23 24  2  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 25 46  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
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 29 48  1  0  0  0
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 30 50  1  0  0  0
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 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL401512

>  <PubChem CID>
10201676

>  <Formula>
C22H22FN3O4

>  <Molecular Weight>
411.433000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H22FN3O4/c1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3/h5-11,15,24-25,27H,4H2,1-3H3/t15-/m1/s1

>  <InChI Key>
DRBFDAYBUUMUHY-OAHLLOKOSA-N

