
 CHEMBL2158451

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2498    2.8738    1.2540 C   0  0  0  0  0
    2.6668    2.1398    0.1404 N   0  0  0  0  0
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    4.7523    0.7906   -0.2942 C   0  0  0  0  0
    5.1776   -0.5102   -1.0042 C   0  0  0  0  0
    5.3911   -0.3299   -2.5113 C   0  0  0  0  0
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    5.8638    2.0474   -2.1936 C   0  0  0  0  0
    5.7185    1.9201   -0.6787 C   0  0  0  0  0
    6.5859    0.8972   -4.1400 C   0  0  0  0  0
    5.8696    1.7798   -4.8555 N   0  0  0  0  0
    6.1023    1.8879   -6.1729 C   0  0  0  0  0
    6.9983    1.1450   -6.8477 N   0  0  0  0  0
    7.7211    0.2863   -6.1078 C   0  0  0  0  0
    7.5543    0.1270   -4.7470 C   0  0  0  0  0
    8.4603   -0.8292   -4.0629 C   0  0  0  0  0
    9.5544   -1.3431   -5.3786 S   0  0  0  0  0
    9.4354   -2.7795   -5.5412 O   0  0  0  0  0
   10.8491   -0.7190   -5.1707 O   0  0  0  0  0
    8.7658   -0.5515   -6.7651 C   0  0  0  0  0
    5.3072    2.8592   -6.9310 C   0  0  0  0  0
    4.9888    2.6363   -8.2838 C   0  0  0  0  0
    4.2219    3.5554   -8.9995 C   0  0  0  0  0
    3.7588    4.7199   -8.3940 C   0  0  0  0  0
    4.0659    4.9703   -7.0620 C   0  0  0  0  0
    4.8309    4.0465   -6.3473 C   0  0  0  0  0
    5.1240    4.3514   -5.0737 F   0  0  0  0  0
    2.8156    5.8573   -9.2751 Cl  0  0  0  0  0
    3.9386    3.2929  -10.2835 F   0  0  0  0  0
    4.1818    2.4369    1.6105 H   0  0  0  0  0
    2.5389    2.8774    2.0859 H   0  0  0  0  0
    3.4322    3.9036    0.9325 H   0  0  0  0  0
    0.6880    2.5949    0.6353 H   0  0  0  0  0
    0.8728    1.8921   -0.9833 H   0  0  0  0  0
    1.3972    3.5641   -0.6869 H   0  0  0  0  0
    4.8172    0.5958    0.7828 H   0  0  0  0  0
    4.4386   -1.3021   -0.8328 H   0  0  0  0  0
    6.1188   -0.8565   -0.5566 H   0  0  0  0  0
    5.7790   -1.2755   -2.9087 H   0  0  0  0  0
    4.4428   -0.1358   -3.0263 H   0  0  0  0  0
    6.5884    2.8454   -2.4022 H   0  0  0  0  0
    4.8990    2.3432   -2.6274 H   0  0  0  0  0
    6.7020    1.7072   -0.2394 H   0  0  0  0  0
    5.3998    2.8873   -0.2809 H   0  0  0  0  0
    9.0559   -0.3542   -3.2802 H   0  0  0  0  0
    7.9315   -1.7100   -3.6937 H   0  0  0  0  0
    9.4984    0.0528   -7.3032 H   0  0  0  0  0
    8.3168   -1.3127   -7.4066 H   0  0  0  0  0
    5.3291    1.7366   -8.7921 H   0  0  0  0  0
    3.7260    5.8740   -6.5658 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 36  1  0  0  0
  3 37  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2158451

>  <PubChem CID>
71449566

>  <Formula>
C20H21ClF2N4O3S

>  <Molecular Weight>
470.920000

>  <IUPAC Name>
1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)C(=O)C1CCN(CC1)C2=NC(=NC3=C2CS(=O)(=O)C3)C4=CC(=C(C=C4F)Cl)F

>  <Isomeric SMILES>
CN(C)C(=O)C1CCN(CC1)C2=NC(=NC3=C2CS(=O)(=O)C3)C4=CC(=C(C=C4F)Cl)F

>  <InChI Std. ID>
InChI=1S/C20H21ClF2N4O3S/c1-26(2)20(28)11-3-5-27(6-4-11)19-13-9-31(29,30)10-17(13)24-18(25-19)12-7-16(23)14(21)8-15(12)22/h7-8,11H,3-6,9-10H2,1-2H3

>  <InChI Key>
AHDLBQCSXWLNPI-UHFFFAOYSA-N

