
 CHEMBL523807

 46 48  0  0  0  0  0  0  0  0999 V2000
    7.5405    6.1347    0.1151 C   0  0  0  0  0
    6.8427    4.9437    0.5776 N   0  0  0  0  0
    6.2031    5.0633    1.8817 C   0  0  0  0  0
    6.9788    3.7699   -0.1601 C   0  0  0  0  0
    7.7814    3.6473   -1.0881 O   0  0  0  0  0
    6.1700    2.5670    0.1555 C   0  0  0  0  0
    6.7623    1.2974    0.0615 C   0  0  0  0  0
    6.0377    0.1303    0.3622 C   0  0  0  0  0
    4.6972    0.2657    0.7381 C   0  0  0  0  0
    4.0805    1.5178    0.7763 C   0  0  0  0  0
    4.8083    2.6615    0.4637 C   0  0  0  0  0
    6.6694   -1.1281    0.2096 N   0  0  0  0  0
    6.1374   -2.3061   -0.0345 C   0  0  0  0  0
    4.9710   -2.8559   -0.4985 C   0  0  0  0  0
    5.5063   -4.2394   -0.3591 C   0  0  0  0  0
    5.1469   -5.3738   -0.5500 O   0  0  0  0  0
    6.7766   -3.6406    0.0911 C   0  0  0  0  0
    7.8292   -4.1040    0.4471 O   0  0  0  0  0
    3.7979   -2.4207   -0.9372 N   0  0  0  0  0
    2.7248   -3.2832   -1.5149 C   0  0  0  0  0
    2.1444   -4.2394   -0.5152 C   0  0  0  0  0
    2.0285   -4.2163    0.8607 C   0  0  0  0  0
    1.4647   -5.4598    1.2320 C   0  0  0  0  0
    1.2451   -6.1638    0.0659 C   0  0  0  0  0
    1.6514   -5.4152   -1.0044 O   0  0  0  0  0
    0.5726   -7.7372   -0.1052 Cl  0  0  0  0  0
    1.1551   -5.9301    2.8339 Cl  0  0  0  0  0
    1.5919   -2.4391   -2.1751 C   0  0  0  0  0
    1.2293   -2.9373   -3.3809 F   0  0  0  0  0
    0.4766   -2.3422   -1.4140 F   0  0  0  0  0
    2.0198   -1.1635   -2.3901 F   0  0  0  0  0
    8.0696    1.1268   -0.3421 O   0  0  0  0  0
    8.0358    5.9791   -0.8470 H   0  0  0  0  0
    8.2930    6.4168    0.8569 H   0  0  0  0  0
    6.8123    6.9445    0.0076 H   0  0  0  0  0
    5.3424    5.7315    1.7874 H   0  0  0  0  0
    6.9190    5.4959    2.5876 H   0  0  0  0  0
    5.8867    4.1025    2.2883 H   0  0  0  0  0
    4.1132   -0.6061    1.0252 H   0  0  0  0  0
    3.0292    1.5968    1.0530 H   0  0  0  0  0
    4.3057    3.6293    0.4642 H   0  0  0  0  0
    7.6823   -1.0045    0.2711 H   0  0  0  0  0
    3.6893   -1.4321   -1.1912 H   0  0  0  0  0
    3.1916   -3.8636   -2.3212 H   0  0  0  0  0
    2.3439   -3.4151    1.5129 H   0  0  0  0  0
    8.3413    1.9574   -0.7974 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
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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 32 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL523807

>  <PubChem CID>
44565099

>  <Formula>
C19H14Cl2F3N3O5

>  <Molecular Weight>
492.232000

>  <IUPAC Name>
3-[[2-[[(1S)-1-(4,5-dichlorofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)C(=O)C1=C(C(=CC=C1)NC2=C(C(=O)C2=O)NC(C3=CC(=C(O3)Cl)Cl)C(F)(F)F)O

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(C(=CC=C1)NC2=C(C(=O)C2=O)N[C@@H](C3=CC(=C(O3)Cl)Cl)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C19H14Cl2F3N3O5/c1-27(2)18(31)7-4-3-5-9(13(7)28)25-11-12(15(30)14(11)29)26-16(19(22,23)24)10-6-8(20)17(21)32-10/h3-6,16,25-26,28H,1-2H3/t16-/m0/s1

>  <InChI Key>
JAQGOALYPJHHST-INIZCTEOSA-N

