
 CHEMBL404918

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.8665    0.8510    1.6528 C   0  0  0  0  0
    2.5486    1.8552    0.5318 C   0  0  0  0  0
    1.8344    3.0630    1.1561 C   0  0  0  0  0
    3.8251    2.1692   -0.3136 C   0  0  0  0  0
    3.6307    2.8463   -1.6699 C   0  0  0  0  0
    2.5925    3.7385   -1.9706 C   0  0  0  0  0
    2.4654    4.2906   -3.2482 C   0  0  0  0  0
    3.3655    3.9939   -4.2561 C   0  0  0  0  0
    4.4142    3.1379   -3.9662 C   0  0  0  0  0
    4.5566    2.5721   -2.6975 C   0  0  0  0  0
    5.3043    2.8425   -4.9222 F   0  0  0  0  0
    1.4456    5.1225   -3.4994 F   0  0  0  0  0
    4.8085    2.9336    0.4657 N   0  0  0  0  0
    5.8325    2.4093    1.1174 C   0  0  0  0  0
    6.8531    2.8302    1.9418 C   0  0  0  0  0
    7.4277    1.4663    2.0235 C   0  0  0  0  0
    8.3416    0.8956    2.5670 O   0  0  0  0  0
    6.3166    1.0005    1.1692 C   0  0  0  0  0
    6.0258   -0.0834    0.7263 O   0  0  0  0  0
    7.3462    3.9076    2.5073 N   0  0  0  0  0
    6.7573    5.1599    2.7969 C   0  0  0  0  0
    5.3772    5.3549    2.8873 C   0  0  0  0  0
    4.8518    6.6283    3.1277 C   0  0  0  0  0
    5.7018    7.7280    3.2722 C   0  0  0  0  0
    7.0893    7.5557    3.2181 C   0  0  0  0  0
    7.6029    6.2759    2.9518 C   0  0  0  0  0
    8.9567    6.0442    2.8140 O   0  0  0  0  0
    8.0238    8.7061    3.3172 C   0  0  0  0  0
    9.0273    8.6520    2.6008 O   0  0  0  0  0
    7.7691    9.7792    4.1711 N   0  0  0  0  0
    7.0201    9.6775    5.4167 C   0  0  0  0  0
    8.6466   10.9356    4.0692 C   0  0  0  0  0
    3.3666   -0.0387    1.2594 H   0  0  0  0  0
    1.9447    0.5148    2.1401 H   0  0  0  0  0
    3.5010    1.2967    2.4260 H   0  0  0  0  0
    1.8302    1.3533   -0.1315 H   0  0  0  0  0
    2.5040    3.9099    1.3254 H   0  0  0  0  0
    1.3706    2.8085    2.1154 H   0  0  0  0  0
    1.0125    3.3973    0.5160 H   0  0  0  0  0
    4.2473    1.1870   -0.5670 H   0  0  0  0  0
    1.8510    4.0355   -1.2433 H   0  0  0  0  0
    3.2544    4.4240   -5.2440 H   0  0  0  0  0
    5.3987    1.9056   -2.5230 H   0  0  0  0  0
    4.6713    3.9433    0.4321 H   0  0  0  0  0
    8.3204    3.9263    2.8334 H   0  0  0  0  0
    4.6960    4.5134    2.8024 H   0  0  0  0  0
    3.7745    6.7611    3.1975 H   0  0  0  0  0
    5.2708    8.7155    3.4150 H   0  0  0  0  0
    9.3793    6.9139    2.6260 H   0  0  0  0  0
    7.7288    9.7212    6.2502 H   0  0  0  0  0
    6.4647    8.7451    5.5098 H   0  0  0  0  0
    6.3332   10.5261    5.4832 H   0  0  0  0  0
    9.0949   11.0118    3.0742 H   0  0  0  0  0
    9.4448   10.8416    4.8118 H   0  0  0  0  0
    8.0669   11.8429    4.2616 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  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
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 16 17  2  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 28  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
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 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL404918

>  <PubChem CID>
44447960

>  <Formula>
C23H23F2N3O4

>  <Molecular Weight>
443.451000

>  <IUPAC Name>
3-[[2-[[(1R)-1-(3,5-difluorophenyl)-2-methylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C23H23F2N3O4/c1-11(2)17(12-8-13(24)10-14(25)9-12)27-19-18(21(30)22(19)31)26-16-7-5-6-15(20(16)29)23(32)28(3)4/h5-11,17,26-27,29H,1-4H3/t17-/m1/s1

>  <InChI Key>
BQMOKZAFKQYYAS-QGZVFWFLSA-N

