
 CHEMBL473959

 46 48  0  0  0  0  0  0  0  0999 V2000
    6.0747    5.2069    1.4974 C   0  0  0  0  0
    6.7705    4.9737    0.2394 N   0  0  0  0  0
    7.3183    6.1549   -0.4101 C   0  0  0  0  0
    6.9516    3.7355   -0.3749 C   0  0  0  0  0
    7.7567    3.5583   -1.2931 O   0  0  0  0  0
    6.1875    2.5357    0.0554 C   0  0  0  0  0
    6.8059    1.2733    0.0160 C   0  0  0  0  0
    6.1069    0.1023    0.3671 C   0  0  0  0  0
    4.7702    0.2228    0.7572 C   0  0  0  0  0
    4.1331    1.4657    0.7614 C   0  0  0  0  0
    4.8299    2.6139    0.3859 C   0  0  0  0  0
    6.7594   -1.1492    0.2313 N   0  0  0  0  0
    6.2726   -2.3122   -0.1479 C   0  0  0  0  0
    6.7385   -3.6049   -0.2494 C   0  0  0  0  0
    5.4567   -4.0677   -0.8422 C   0  0  0  0  0
    4.9612   -5.0650   -1.3012 O   0  0  0  0  0
    4.9355   -2.6970   -0.6656 C   0  0  0  0  0
    3.8525   -2.2196   -0.9026 O   0  0  0  0  0
    7.8638   -4.2333    0.0359 N   0  0  0  0  0
    8.1178   -5.7066   -0.0166 C   0  0  0  0  0
    7.1994   -6.5425    0.8305 C   0  0  0  0  0
    6.0353   -7.2495    0.5988 C   0  0  0  0  0
    5.6532   -7.8222    1.8353 C   0  0  0  0  0
    6.6116   -7.4442    2.7437 C   0  0  0  0  0
    7.5502   -6.6652    2.1482 O   0  0  0  0  0
    8.3328   -6.2937   -1.4360 C   0  0  0  0  0
    8.9081   -7.5216   -1.3745 F   0  0  0  0  0
    7.1974   -6.4150   -2.1533 F   0  0  0  0  0
    9.1797   -5.5123   -2.1561 F   0  0  0  0  0
    8.1119    1.1103   -0.4012 O   0  0  0  0  0
    5.9605    4.2883    2.0756 H   0  0  0  0  0
    5.0955    5.6433    1.2810 H   0  0  0  0  0
    6.6539    5.9102    2.1036 H   0  0  0  0  0
    7.9017    6.7304    0.3147 H   0  0  0  0  0
    6.4850    6.7641   -0.7729 H   0  0  0  0  0
    7.9623    5.9029   -1.2564 H   0  0  0  0  0
    4.1987   -0.6493    1.0613 H   0  0  0  0  0
    3.0829    1.5288    1.0375 H   0  0  0  0  0
    4.2951    3.5575    0.3363 H   0  0  0  0  0
    7.7717   -0.9900    0.2299 H   0  0  0  0  0
    8.6136   -3.7383    0.5182 H   0  0  0  0  0
    9.1074   -5.8125    0.4529 H   0  0  0  0  0
    5.5116   -7.3363   -0.3452 H   0  0  0  0  0
    4.7859   -8.4356    2.0369 H   0  0  0  0  0
    6.7593   -7.6340    3.7977 H   0  0  0  0  0
    8.3502    1.9214   -0.9077 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  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 30  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  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 41  1  0  0  0
 20 26  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL473959

>  <PubChem CID>
42642630

>  <Formula>
C19H16F3N3O5

>  <Molecular Weight>
423.348000

>  <IUPAC Name>
3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
2.9

>  <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=CO3)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=CO3)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C19H16F3N3O5/c1-25(2)18(29)9-5-3-6-10(14(9)26)23-12-13(16(28)15(12)27)24-17(19(20,21)22)11-7-4-8-30-11/h3-8,17,23-24,26H,1-2H3/t17-/m0/s1

>  <InChI Key>
HEBGAKBUHZNNIN-KRWDZBQOSA-N

