
 CHEMBL254981

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.5107   -1.1087    2.1671 C   0  0  0  0  0
    5.5376   -0.2046    2.8564 C   0  0  0  0  0
    6.4148   -1.0504    3.7885 C   0  0  0  0  0
    6.3885    0.6766    1.8950 C   0  0  0  0  0
    7.2603   -0.0914    0.9075 C   0  0  0  0  0
    8.5849   -0.4265    1.2542 C   0  0  0  0  0
    9.4239   -1.1289    0.3683 C   0  0  0  0  0
    8.9296   -1.4808   -0.8942 C   0  0  0  0  0
    7.6276   -1.1498   -1.2431 C   0  0  0  0  0
    6.7941   -0.4738   -0.3588 C   0  0  0  0  0
    7.1640   -1.4878   -2.4532 F   0  0  0  0  0
   10.8341   -1.5064    0.7506 C   0  0  0  0  0
   11.0486   -2.8490    0.6637 F   0  0  0  0  0
   11.7665   -0.9264   -0.0530 F   0  0  0  0  0
   11.1656   -1.1603    2.0250 F   0  0  0  0  0
    5.5220    1.6303    1.1813 N   0  0  0  0  0
    5.8958    2.8344    0.7948 C   0  0  0  0  0
    5.3835    3.8891    0.0768 C   0  0  0  0  0
    6.5664    4.7308    0.3761 C   0  0  0  0  0
    6.9601    5.8531    0.1677 O   0  0  0  0  0
    7.1621    3.5663    1.0607 C   0  0  0  0  0
    8.2146    3.3964    1.6282 O   0  0  0  0  0
    4.3256    4.2743   -0.6013 N   0  0  0  0  0
    3.3496    3.5610   -1.3395 C   0  0  0  0  0
    3.3987    2.1905   -1.5898 C   0  0  0  0  0
    2.4282    1.5784   -2.3928 C   0  0  0  0  0
    1.3751    2.3249   -2.9326 C   0  0  0  0  0
    1.2561    3.6857   -2.6380 C   0  0  0  0  0
    2.2686    4.2946   -1.8739 C   0  0  0  0  0
    2.2965    5.6576   -1.6434 O   0  0  0  0  0
    0.1728    4.5367   -3.2001 C   0  0  0  0  0
    0.5063    5.6862   -3.5050 O   0  0  0  0  0
   -1.1383    4.0840   -3.3395 N   0  0  0  0  0
   -1.6973    2.8633   -2.7768 C   0  0  0  0  0
   -2.0976    4.9557   -4.0052 C   0  0  0  0  0
    3.7928   -0.5318    1.5779 H   0  0  0  0  0
    3.9337   -1.6649    2.9151 H   0  0  0  0  0
    4.9879   -1.8414    1.5100 H   0  0  0  0  0
    4.9703    0.4836    3.4996 H   0  0  0  0  0
    6.9375   -1.8437    3.2446 H   0  0  0  0  0
    5.8027   -1.5307    4.5601 H   0  0  0  0  0
    7.1603   -0.4312    4.2981 H   0  0  0  0  0
    7.0588    1.2603    2.5406 H   0  0  0  0  0
    8.9743   -0.1322    2.2306 H   0  0  0  0  0
    9.5521   -2.0120   -1.6102 H   0  0  0  0  0
    5.7847   -0.2398   -0.6796 H   0  0  0  0  0
    4.5856    1.2913    0.9803 H   0  0  0  0  0
    4.1889    5.2740   -0.8052 H   0  0  0  0  0
    4.2277    1.5920   -1.2321 H   0  0  0  0  0
    2.5129    0.5184   -2.6238 H   0  0  0  0  0
    0.6731    1.8354   -3.6016 H   0  0  0  0  0
    1.6724    6.0727   -2.2830 H   0  0  0  0  0
   -1.0292    2.3847   -2.0614 H   0  0  0  0  0
   -1.9251    2.1773   -3.5982 H   0  0  0  0  0
   -2.6243    3.1068   -2.2479 H   0  0  0  0  0
   -1.6411    5.8759   -4.3782 H   0  0  0  0  0
   -2.8853    5.2233   -3.2938 H   0  0  0  0  0
   -2.5363    4.4151   -4.8487 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 46  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 30 52  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 53  1  0  0  0
 34 54  1  0  0  0
 34 55  1  0  0  0
 35 56  1  0  0  0
 35 57  1  0  0  0
 35 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL254981

>  <PubChem CID>
44447963

>  <Formula>
C24H23F4N3O4

>  <Molecular Weight>
493.459000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)C(C1=CC(=CC(=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)[C@H](C1=CC(=CC(=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/C24H23F4N3O4/c1-11(2)17(12-8-13(24(26,27)28)10-14(25)9-12)30-19-18(21(33)22(19)34)29-16-7-5-6-15(20(16)32)23(35)31(3)4/h5-11,17,29-30,32H,1-4H3/t17-/m1/s1

>  <InChI Key>
ALECVXATYUKGSG-QGZVFWFLSA-N

