
 CHEMBL3701183

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.8181   -0.5345    4.2802 C   0  0  0  0  0
    3.0472   -1.6649    3.3591 C   0  0  0  0  0
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    3.1889    0.6160    0.4906 F   0  0  0  0  0
    5.1259   -2.4516   -0.4941 N   0  0  0  0  0
    5.8092   -3.5731   -0.6755 C   0  0  0  0  0
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    6.7317   -5.4053   -0.8253 C   0  0  0  0  0
    7.2296   -6.5086   -0.7852 O   0  0  0  0  0
    5.3370   -4.9813   -0.6318 C   0  0  0  0  0
    4.3114   -5.5968   -0.4681 O   0  0  0  0  0
    8.2390   -3.3916   -1.2933 N   0  0  0  0  0
    9.4906   -3.9339   -1.6988 C   0  0  0  0  0
    9.6650   -5.2422   -2.1569 C   0  0  0  0  0
   10.9405   -5.7678   -2.3886 C   0  0  0  0  0
   12.0720   -4.9738   -2.2176 C   0  0  0  0  0
   11.9304   -3.6243   -1.8914 C   0  0  0  0  0
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   10.4463   -1.8401   -1.1302 O   0  0  0  0  0
   13.1045   -2.7223   -1.7731 C   0  0  0  0  0
   13.0387   -1.8763   -0.8748 O   0  0  0  0  0
   14.1913   -2.7814   -2.6575 N   0  0  0  0  0
   15.1932   -1.7402   -2.4791 C   0  0  0  0  0
   14.1702   -3.3844   -3.9855 C   0  0  0  0  0
    2.2215   -0.8503    5.1421 H   0  0  0  0  0
    2.2784    0.2739    3.7769 H   0  0  0  0  0
    3.7705   -0.1407    4.6462 H   0  0  0  0  0
    2.8144   -3.5705    4.4273 H   0  0  0  0  0
    3.3181   -4.6246    1.9600 H   0  0  0  0  0
    3.2506   -3.3699   -0.4776 H   0  0  0  0  0
    2.7776   -2.7360   -2.5960 H   0  0  0  0  0
    3.0753   -1.0473   -3.0652 H   0  0  0  0  0
    0.9002   -0.5225   -0.2352 H   0  0  0  0  0
    0.9730   -2.3037   -0.2405 H   0  0  0  0  0
    2.9735    0.7622   -1.4608 H   0  0  0  0  0
    4.5316    0.1541   -0.9053 H   0  0  0  0  0
    5.6218   -1.6089   -0.2005 H   0  0  0  0  0
    8.3541   -2.3779   -1.1851 H   0  0  0  0  0
    8.8212   -5.8948   -2.3442 H   0  0  0  0  0
   11.0423   -6.8074   -2.6932 H   0  0  0  0  0
   13.0543   -5.4201   -2.3453 H   0  0  0  0  0
   11.3265   -1.5019   -0.8428 H   0  0  0  0  0
   15.4755   -1.6654   -1.4247 H   0  0  0  0  0
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   13.8906   -2.6172   -4.7130 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
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 33 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701183

>  <PubChem CID>
71526602

>  <Formula>
C23H24FN3O6

>  <Molecular Weight>
457.458000

>  <IUPAC Name>
3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2(COC2)CF)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2(COC2)CF)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C23H24FN3O6/c1-12-7-8-15(33-12)21(23(9-24)10-32-11-23)26-17-16(19(29)20(17)30)25-14-6-4-5-13(18(14)28)22(31)27(2)3/h4-8,21,25-26,28H,9-11H2,1-3H3

>  <InChI Key>
GDRHSCXKKDHHCK-UHFFFAOYSA-N

