
 CHEMBL344093

 70 74  0  0  0  0  0  0  0  0999 V2000
    4.3822   -1.7294   -2.2060 C   0  0  0  0  0
    3.9628   -0.8425   -1.0431 C   0  0  0  0  0
    4.6173    0.5359   -1.1363 C   0  0  0  0  0
    4.2663    1.4183    0.0734 C   0  0  0  0  0
    4.8900    2.8088    0.0196 C   0  0  0  0  0
    4.2561    3.9111    0.4599 C   0  0  0  0  0
    4.9681    5.2087    0.3034 C   0  0  0  0  0
    4.5381    6.2205    0.8531 O   0  0  0  0  0
    6.0777    5.1987   -0.5214 N   0  0  0  0  0
    6.6419    3.9991   -0.8783 C   0  0  0  0  0
    6.1229    2.8513   -0.5805 N   0  0  0  0  0
    7.9458    3.9804   -1.6366 C   0  0  0  0  0
    6.6440    6.4968   -0.9005 C   0  0  0  0  0
    6.0760    6.9546   -2.2364 C   0  0  0  0  0
    6.7335    7.7631   -3.1654 C   0  0  0  0  0
    5.7903    7.9993   -4.5868 S   0  0  0  0  0
    4.4523    7.1892   -3.9287 C   0  0  0  0  0
    4.7244    6.7111   -2.6707 C   0  0  0  0  0
    8.0453    8.3848   -3.0412 C   0  0  0  0  0
    8.8837    8.0893   -2.1972 O   0  0  0  0  0
    8.1934    9.4032   -3.9375 O   0  0  0  0  0
    9.3575   10.2069   -3.7560 C   0  0  0  0  0
    2.8743    3.9793    1.0603 C   0  0  0  0  0
    1.7504    4.2560    0.0736 C   0  0  0  0  0
    0.4367    4.3440    0.5441 C   0  0  0  0  0
   -0.6318    4.5517   -0.3415 C   0  0  0  0  0
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    1.9572    4.4190   -1.3001 C   0  0  0  0  0
   -1.5770    4.9135   -2.6556 C   0  0  0  0  0
   -2.6302    5.7713   -2.2563 C   0  0  0  0  0
   -3.7542    5.9986   -3.0561 C   0  0  0  0  0
   -3.8564    5.3870   -4.2958 C   0  0  0  0  0
   -2.8313    4.5538   -4.7343 C   0  0  0  0  0
   -1.6966    4.3010   -3.9324 C   0  0  0  0  0
   -0.6943    3.4154   -4.5107 C   0  0  0  0  0
   -0.1505    2.3404   -3.9156 N   0  0  0  0  0
    0.7178    1.9584   -4.8630 N   0  0  0  0  0
    0.7094    2.6745   -5.9929 N   0  0  0  0  0
   -0.2024    3.6133   -5.7836 N   0  0  0  0  0
    5.4679   -1.8714   -2.2183 H   0  0  0  0  0
    4.0837   -1.2897   -3.1628 H   0  0  0  0  0
    3.9135   -2.7145   -2.1221 H   0  0  0  0  0
    4.2477   -1.3280   -0.1024 H   0  0  0  0  0
    2.8716   -0.7397   -1.0402 H   0  0  0  0  0
    4.2981    1.0322   -2.0614 H   0  0  0  0  0
    5.7044    0.4029   -1.1982 H   0  0  0  0  0
    4.6057    0.9250    0.9919 H   0  0  0  0  0
    3.1734    1.4828    0.1273 H   0  0  0  0  0
    8.1227    2.9833   -2.0530 H   0  0  0  0  0
    8.7640    4.2192   -0.9508 H   0  0  0  0  0
    7.9366    4.6920   -2.4647 H   0  0  0  0  0
    7.7305    6.4023   -0.9423 H   0  0  0  0  0
    6.4144    7.2560   -0.1453 H   0  0  0  0  0
    3.5235    7.1126   -4.4786 H   0  0  0  0  0
    3.9751    6.2077   -2.0804 H   0  0  0  0  0
    9.2139   11.1337   -4.3179 H   0  0  0  0  0
   10.2344    9.6877   -4.1506 H   0  0  0  0  0
    9.5000   10.4697   -2.7024 H   0  0  0  0  0
    2.8468    4.7495    1.8423 H   0  0  0  0  0
    2.6473    3.0410    1.5812 H   0  0  0  0  0
    0.2255    4.2317    1.6059 H   0  0  0  0  0
   -1.6386    4.5643    0.0706 H   0  0  0  0  0
    1.1355    4.8720   -3.2166 H   0  0  0  0  0
    2.9454    4.3207   -1.7372 H   0  0  0  0  0
   -2.5771    6.2920   -1.3010 H   0  0  0  0  0
   -4.5442    6.6589   -2.7067 H   0  0  0  0  0
   -4.7261    5.5593   -4.9242 H   0  0  0  0  0
   -2.9203    4.0855   -5.7140 H   0  0  0  0  0
    1.3533    1.1770   -4.7332 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
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  5 11  1  0  0  0
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  6 23  1  0  0  0
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  7  8  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
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 36 37  2  0  0  0
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 39 40  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL344093

>  <PubChem CID>
10650393

>  <Formula>
C30H30N6O3S

>  <Molecular Weight>
554.669000

>  <IUPAC Name>
methyl 3-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-2-carboxylate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=C(C(=O)N(C(=N1)C)CC2=C(SC=C2)C(=O)OC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCCC1=C(C(=O)N(C(=N1)C)CC2=C(SC=C2)C(=O)OC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-22-15-16-40-27(22)30(38)39-3)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)

>  <InChI Key>
FTUWAJHINSCXPO-UHFFFAOYSA-N

