
 CHEMBL491487

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.9875   -0.8741    4.2833 C   0  0  0  0  0
    3.2875   -2.1379    3.5826 C   0  0  0  0  0
    3.4353   -3.4432    3.9966 C   0  0  0  0  0
    3.7046   -4.2015    2.8318 C   0  0  0  0  0
    3.6999   -3.3127    1.7745 C   0  0  0  0  0
    3.4688   -2.0502    2.2366 O   0  0  0  0  0
    3.9218   -3.4919    0.2962 C   0  0  0  0  0
    3.0160   -2.5708   -0.5888 C   0  0  0  0  0
    3.2679   -2.7953   -2.0844 C   0  0  0  0  0
    1.5248   -2.7755   -0.3056 C   0  0  0  0  0
    3.3151   -1.2563   -0.3460 F   0  0  0  0  0
    5.3499   -3.3135   -0.0490 N   0  0  0  0  0
    6.0918   -4.2065   -0.6710 C   0  0  0  0  0
    7.3658   -4.2993   -1.1863 C   0  0  0  0  0
    7.1341   -5.6974   -1.6287 C   0  0  0  0  0
    7.7017   -6.6199   -2.1635 O   0  0  0  0  0
    5.7589   -5.5843   -1.1097 C   0  0  0  0  0
    4.8145   -6.3359   -1.1127 O   0  0  0  0  0
    8.4244   -3.5211   -1.2569 N   0  0  0  0  0
    9.6814   -3.7130   -1.8859 C   0  0  0  0  0
    9.8856   -4.5711   -2.9680 C   0  0  0  0  0
   11.1727   -4.8193   -3.4559 C   0  0  0  0  0
   12.2806   -4.1923   -2.8827 C   0  0  0  0  0
   12.1037   -3.2566   -1.8618 C   0  0  0  0  0
   10.8066   -3.0573   -1.3459 C   0  0  0  0  0
   10.5667   -2.2338   -0.2621 O   0  0  0  0  0
   13.2451   -2.5541   -1.2180 C   0  0  0  0  0
   13.1428   -2.3976    0.0049 O   0  0  0  0  0
   14.3337   -2.0605   -1.9366 N   0  0  0  0  0
   15.4360   -1.4767   -1.1830 C   0  0  0  0  0
   14.4990   -2.0425   -3.3837 C   0  0  0  0  0
    2.6645   -1.0631    5.3118 H   0  0  0  0  0
    2.1863   -0.3313    3.7719 H   0  0  0  0  0
    3.8743   -0.2343    4.3137 H   0  0  0  0  0
    3.3581   -3.8026    5.0133 H   0  0  0  0  0
    3.8830   -5.2660    2.7664 H   0  0  0  0  0
    3.6193   -4.5237    0.0784 H   0  0  0  0  0
    4.2850   -2.5009   -2.3627 H   0  0  0  0  0
    2.6004   -2.1669   -2.6848 H   0  0  0  0  0
    3.1096   -3.8397   -2.3702 H   0  0  0  0  0
    1.2713   -2.5366    0.7311 H   0  0  0  0  0
    1.2179   -3.8066   -0.5108 H   0  0  0  0  0
    0.9207   -2.1063   -0.9284 H   0  0  0  0  0
    5.6805   -2.3740    0.1788 H   0  0  0  0  0
    8.4850   -2.6854   -0.6661 H   0  0  0  0  0
    9.0523   -5.0671   -3.4553 H   0  0  0  0  0
   11.3057   -5.5220   -4.2760 H   0  0  0  0  0
   13.2722   -4.4559   -3.2383 H   0  0  0  0  0
   11.4317   -2.1033    0.1915 H   0  0  0  0  0
   16.2725   -2.1814   -1.1905 H   0  0  0  0  0
   15.1637   -1.2618   -0.1465 H   0  0  0  0  0
   15.7446   -0.5395   -1.6563 H   0  0  0  0  0
   13.5987   -2.3299   -3.9228 H   0  0  0  0  0
   15.3242   -2.7112   -3.6477 H   0  0  0  0  0
   14.7507   -1.0241   -3.6961 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  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 15 16  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL491487

>  <PubChem CID>
44565051

>  <Formula>
C22H24FN3O5

>  <Molecular Weight>
429.448000

>  <IUPAC Name>
3-[[2-[[(1S)-2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(O1)C(C(C)(C)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)[C@@H](C(C)(C)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C22H24FN3O5/c1-11-9-10-14(31-11)20(22(2,3)23)25-16-15(18(28)19(16)29)24-13-8-6-7-12(17(13)27)21(30)26(4)5/h6-10,20,24-25,27H,1-5H3/t20-/m0/s1

>  <InChI Key>
DDMTYZBTPDHBMN-FQEVSTJZSA-N

