
 CHEMBL491506

 52 54  0  0  0  0  0  0  0  0999 V2000
    7.4958    4.0411    1.3780 C   0  0  0  0  0
    6.7459    2.8042    1.7092 C   0  0  0  0  0
    5.8103    2.1419    0.9261 C   0  0  0  0  0
    5.3271    1.0560    1.5980 O   0  0  0  0  0
    5.9634    1.0033    2.7930 C   0  0  0  0  0
    6.8440    2.0498    2.9125 C   0  0  0  0  0
    5.2578    2.3870   -0.4528 C   0  0  0  0  0
    5.1335    1.0779   -1.2893 C   0  0  0  0  0
    6.4210    0.2858   -1.4300 C   0  0  0  0  0
    4.1582    0.2714   -0.7874 F   0  0  0  0  0
    4.7206    1.4022   -2.5539 F   0  0  0  0  0
    3.9584    3.1122   -0.4185 N   0  0  0  0  0
    3.8029    4.3877   -0.7108 C   0  0  0  0  0
    2.7789    5.3081   -0.7939 C   0  0  0  0  0
    3.7330    6.3994   -1.1167 C   0  0  0  0  0
    3.7811    7.5956   -1.2934 O   0  0  0  0  0
    4.8117    5.3965   -1.1173 C   0  0  0  0  0
    5.9957    5.4653   -1.3341 O   0  0  0  0  0
    1.4741    5.2937   -0.6055 N   0  0  0  0  0
    0.5133    6.3403   -0.5771 C   0  0  0  0  0
    0.7041    7.5918   -1.1597 C   0  0  0  0  0
   -0.1906    8.6379   -0.9237 C   0  0  0  0  0
   -1.3224    8.4364   -0.1334 C   0  0  0  0  0
   -1.6259    7.1622    0.3535 C   0  0  0  0  0
   -0.6783    6.1335    0.1540 C   0  0  0  0  0
   -0.8376    4.8676    0.6883 O   0  0  0  0  0
   -2.8526    6.8822    1.1587 C   0  0  0  0  0
   -2.7685    5.9400    1.9546 O   0  0  0  0  0
   -4.0357    7.6145    1.0233 N   0  0  0  0  0
   -5.1237    7.3051    1.9399 C   0  0  0  0  0
   -4.3930    8.4962   -0.0795 C   0  0  0  0  0
    6.8055    4.8632    1.1697 H   0  0  0  0  0
    8.1326    3.8831    0.5021 H   0  0  0  0  0
    8.1358    4.3493    2.2114 H   0  0  0  0  0
    5.6859    0.1801    3.4369 H   0  0  0  0  0
    7.4770    2.2512    3.7661 H   0  0  0  0  0
    5.9897    3.0004   -0.9910 H   0  0  0  0  0
    7.1991    0.8890   -1.9084 H   0  0  0  0  0
    6.2482   -0.5893   -2.0652 H   0  0  0  0  0
    6.7895   -0.0802   -0.4682 H   0  0  0  0  0
    3.1892    2.5131   -0.1145 H   0  0  0  0  0
    1.0238    4.4474   -0.2388 H   0  0  0  0  0
    1.5518    7.7929   -1.8033 H   0  0  0  0  0
    0.0145    9.6199   -1.3450 H   0  0  0  0  0
   -1.9467    9.2939    0.0935 H   0  0  0  0  0
   -1.5856    4.9175    1.3283 H   0  0  0  0  0
   -4.7579    6.8616    2.8699 H   0  0  0  0  0
   -5.7959    6.5947    1.4484 H   0  0  0  0  0
   -5.6701    8.2219    2.1800 H   0  0  0  0  0
   -3.7436    8.3664   -0.9448 H   0  0  0  0  0
   -4.3495    9.5289    0.2815 H   0  0  0  0  0
   -5.4169    8.2795   -0.4000 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  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  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
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 26 46  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491506

>  <PubChem CID>
44564998

>  <Formula>
C21H21F2N3O5

>  <Molecular Weight>
433.412000

>  <IUPAC Name>
3-[[2-[[(1S)-2,2-difluoro-1-(3-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>
9

>  <Canonical SMILES>
CC1=C(OC=C1)C(C(C)(F)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=C(OC=C1)[C@@H](C(C)(F)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H21F2N3O5/c1-10-8-9-31-18(10)19(21(2,22)23)25-14-13(16(28)17(14)29)24-12-7-5-6-11(15(12)27)20(30)26(3)4/h5-9,19,24-25,27H,1-4H3/t19-/m0/s1

>  <InChI Key>
DABXGLPZDQYKGO-IBGZPJMESA-N

