
 CHEMBL338434

 93 96  0  0  0  0  0  0  0  0999 V2000
    3.3007    1.0790    4.5306 C   0  0  0  0  0
    3.3517    1.2414    3.0186 C   0  0  0  0  0
    4.3256    2.3454    2.6150 C   0  0  0  0  0
    4.3566    2.5588    1.1003 C   0  0  0  0  0
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    4.7112    4.9686    0.8887 N   0  0  0  0  0
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    6.9302    5.0177    0.4221 C   0  0  0  0  0
    8.0659    5.3761    0.1749 O   0  0  0  0  0
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    7.4473    1.9832   -1.0291 C   0  0  0  0  0
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    9.2035    0.2350   -5.6563 C   0  0  0  0  0
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   10.7289    0.1619   -3.4969 O   0  0  0  0  0
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   10.2635   -4.1930   -4.2963 C   0  0  0  0  0
   10.2520   -3.7791   -6.7600 C   0  0  0  0  0
    8.4687    3.9415   -1.8964 F   0  0  0  0  0
    5.5936    7.2117    0.7130 C   0  0  0  0  0
    6.5990    8.1890    0.8466 C   0  0  0  0  0
    6.2289    9.5511    0.7474 C   0  0  0  0  0
    4.8993    9.9487    0.6203 C   0  0  0  0  0
    3.8791    9.0036    0.5924 C   0  0  0  0  0
    4.2439    7.6587    0.6091 C   0  0  0  0  0
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    1.3170    8.9945    0.6261 C   0  0  0  0  0
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    0.9910    5.7419    2.7014 C   0  0  0  0  0
    1.2539    5.3948    4.1581 C   0  0  0  0  0
    8.0522    7.9383    1.1867 C   0  0  0  0  0
    8.8390    7.7349    0.0994 F   0  0  0  0  0
    8.6168    9.0237    1.8111 F   0  0  0  0  0
    8.2481    6.9237    2.0717 F   0  0  0  0  0
    2.5980    0.2860    4.8047 H   0  0  0  0  0
    2.9713    2.0052    5.0132 H   0  0  0  0  0
    4.2848    0.8156    4.9309 H   0  0  0  0  0
    2.3465    1.4778    2.6510 H   0  0  0  0  0
    3.6527    0.2922    2.5611 H   0  0  0  0  0
    5.3335    2.1024    2.9739 H   0  0  0  0  0
    4.0380    3.2804    3.1136 H   0  0  0  0  0
    3.3447    2.7412    0.7206 H   0  0  0  0  0
    4.7482    1.6729    0.5940 H   0  0  0  0  0
    7.0703    1.7984    1.0735 H   0  0  0  0  0
    8.4077    2.8626    0.6583 H   0  0  0  0  0
    8.5808    2.7867   -4.1310 H   0  0  0  0  0
    6.8659   -0.9201   -2.7287 H   0  0  0  0  0
    6.5756    0.0677   -0.5062 H   0  0  0  0  0
    5.8711   -0.2706   -5.1518 H   0  0  0  0  0
    6.0351   -1.1023   -7.4548 H   0  0  0  0  0
    8.1891   -0.9961   -8.6768 H   0  0  0  0  0
   10.1964   -0.1366   -7.5621 H   0  0  0  0  0
   12.5419    0.5398   -6.1970 H   0  0  0  0  0
   12.9305   -4.1784   -6.4942 H   0  0  0  0  0
   12.2343   -5.4728   -5.5384 H   0  0  0  0  0
   13.0641   -4.1173   -4.7369 H   0  0  0  0  0
    9.3254   -3.6421   -4.1616 H   0  0  0  0  0
   10.8222   -4.0862   -3.3588 H   0  0  0  0  0
   10.0262   -5.2526   -4.4384 H   0  0  0  0  0
    9.2682   -3.3103   -6.6488 H   0  0  0  0  0
   10.1004   -4.8312   -7.0205 H   0  0  0  0  0
   10.7396   -3.2816   -7.6053 H   0  0  0  0  0
    6.9920   10.3284    0.8152 H   0  0  0  0  0
    4.6799   11.0137    0.5846 H   0  0  0  0  0
    3.4828    6.8995    0.5043 H   0  0  0  0  0
    2.5002   10.5169    0.4043 H   0  0  0  0  0
    1.5246    6.8915    0.2337 H   0  0  0  0  0
   -0.0491    7.3940    0.7573 H   0  0  0  0  0
    0.7137    7.8559    3.0542 H   0  0  0  0  0
    2.3594    7.4104    2.6561 H   0  0  0  0  0
    1.5970    5.0900    2.0617 H   0  0  0  0  0
   -0.0609    5.5387    2.4695 H   0  0  0  0  0
    2.3055    5.5541    4.4163 H   0  0  0  0  0
    1.0134    4.3435    4.3463 H   0  0  0  0  0
    0.6387    6.0081    4.8245 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 60  1  0  0  0
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  5 10  1  0  0  0
  5  6  2  0  0  0
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  7 36  1  0  0  0
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  8  9  2  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL338434

>  <PubChem CID>
10032988

>  <Formula>
C36H41F4N5O6S

>  <Molecular Weight>
747.807000

>  <IUPAC Name>
tert-butyl N-[2-[4-[[3-butyl-5-oxo-1-[5-(pentanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OC(C)(C)C)F)C4=C(C=CC(=C4)NC(=O)CCCC)C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OC(C)(C)C)F)C4=C(C=CC(=C4)NC(=O)CCCC)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C36H41F4N5O6S/c1-6-8-14-31-42-45(29-21-25(41-32(46)15-9-7-2)18-19-27(29)36(38,39)40)34(48)44(31)22-24-17-16-23(20-28(24)37)26-12-10-11-13-30(26)52(49,50)43-33(47)51-35(3,4)5/h10-13,16-21H,6-9,14-15,22H2,1-5H3,(H,41,46)(H,43,47)

>  <InChI Key>
AADDKLKFCNPPIE-UHFFFAOYSA-N

