
 CHEMBL2401802

 62 65  0  0  0  0  0  0  0  0999 V2000
    6.3054    3.4420   -1.0695 C   0  0  0  0  0
    4.8437    2.9545   -0.9853 C   0  0  0  0  0
    3.9199    4.1726   -1.2508 C   0  0  0  0  0
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    4.6348    2.3350    0.4186 C   0  0  0  0  0
    4.1590    3.1504    1.4726 C   0  0  0  0  0
    4.0215    2.6772    2.7815 C   0  0  0  0  0
    4.3843    1.3763    3.0901 C   0  0  0  0  0
    4.8759    0.5501    2.0859 C   0  0  0  0  0
    4.9687    1.0015    0.7567 C   0  0  0  0  0
    5.5301    0.1743   -0.1919 O   0  0  0  0  0
    4.9599   -1.0891   -0.4206 C   0  0  0  0  0
    5.5184   -1.8139   -1.4916 C   0  0  0  0  0
    4.9593   -3.0695   -1.7464 C   0  0  0  0  0
    3.9160   -3.5513   -0.9582 C   0  0  0  0  0
    3.4396   -2.7503    0.0633 C   0  0  0  0  0
    3.9313   -1.5280    0.3463 N   0  0  0  0  0
    6.5465   -1.2516   -2.2759 N   0  0  0  0  0
    6.8018   -1.4732   -3.5847 C   0  0  0  0  0
    6.1895   -2.3225   -4.3730 N   0  0  0  0  0
    6.6954   -2.2692   -5.6777 C   0  0  0  0  0
    7.7273   -1.3520   -5.8573 C   0  0  0  0  0
    8.0061   -0.5307   -4.3667 S   0  0  0  0  0
    8.5056   -0.9700   -7.0494 C   0  0  0  0  0
    7.8830   -0.8223   -8.2984 C   0  0  0  0  0
    8.6184   -0.4578   -9.4311 C   0  0  0  0  0
    9.9864   -0.2210   -9.3305 C   0  0  0  0  0
   10.6218   -0.3549   -8.0998 C   0  0  0  0  0
    9.8885   -0.7316   -6.9705 C   0  0  0  0  0
    6.1780   -3.1811   -6.7126 C   0  0  0  0  0
    6.9412   -3.7214   -7.5142 O   0  0  0  0  0
    4.7977   -3.4131   -6.7517 N   0  0  0  0  0
    4.2810   -4.4430   -7.6340 C   0  0  0  0  0
    3.8155   -2.6857   -5.9596 C   0  0  0  0  0
    7.0142    2.6173   -0.9308 H   0  0  0  0  0
    6.5216    4.1908   -0.2977 H   0  0  0  0  0
    6.5161    3.9000   -2.0428 H   0  0  0  0  0
    4.1569    5.0259   -0.6065 H   0  0  0  0  0
    2.8661    3.9095   -1.1022 H   0  0  0  0  0
    4.0277    4.5378   -2.2795 H   0  0  0  0  0
    5.3890    1.2633   -2.2848 H   0  0  0  0  0
    4.5188    2.5141   -3.1133 H   0  0  0  0  0
    3.6386    1.4362   -2.0214 H   0  0  0  0  0
    3.8967    4.1914    1.3072 H   0  0  0  0  0
    3.6468    3.3373    3.5595 H   0  0  0  0  0
    4.2948    1.0059    4.1070 H   0  0  0  0  0
    5.1823   -0.4611    2.3421 H   0  0  0  0  0
    5.3404   -3.6968   -2.5477 H   0  0  0  0  0
    3.4876   -4.5304   -1.1422 H   0  0  0  0  0
    2.6264   -3.0825    0.7024 H   0  0  0  0  0
    6.9599   -0.4250   -1.8555 H   0  0  0  0  0
    6.8159   -0.9953   -8.4131 H   0  0  0  0  0
    8.1203   -0.3652  -10.3928 H   0  0  0  0  0
   10.5574    0.0611  -10.2112 H   0  0  0  0  0
   11.6903   -0.1739   -8.0164 H   0  0  0  0  0
   10.4192   -0.8453   -6.0279 H   0  0  0  0  0
    5.0764   -5.0543   -8.0679 H   0  0  0  0  0
    3.7237   -3.9608   -8.4429 H   0  0  0  0  0
    3.6096   -5.0943   -7.0665 H   0  0  0  0  0
    3.6080   -3.2564   -5.0504 H   0  0  0  0  0
    2.8924   -2.5795   -6.5385 H   0  0  0  0  0
    4.1643   -1.6832   -5.7038 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
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 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 55  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 57  1  0  0  0
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 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2401802

>  <PubChem CID>
59129109

>  <Formula>
C27H28N4O2S

>  <Molecular Weight>
472.607000

>  <IUPAC Name>
2-[[2-(2-tert-butylphenoxy)pyridin-3-yl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC3=NC(=C(S3)C4=CC=CC=C4)C(=O)N(C)C

>  <Isomeric SMILES>
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC3=NC(=C(S3)C4=CC=CC=C4)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C27H28N4O2S/c1-27(2,3)19-14-9-10-16-21(19)33-24-20(15-11-17-28-24)29-26-30-22(25(32)31(4)5)23(34-26)18-12-7-6-8-13-18/h6-17H,1-5H3,(H,29,30)

>  <InChI Key>
ANYGTWZUDLCXOU-UHFFFAOYSA-N

