
 CHEMBL1951138

 75 79  0  0  0  0  0  0  0  0999 V2000
    3.6109    0.1789    4.3275 C   0  0  0  0  0
    3.4993    0.4058    2.8279 C   0  0  0  0  0
    4.0980    1.7504    2.4204 C   0  0  0  0  0
    4.0118    1.9668    0.9078 C   0  0  0  0  0
    4.6025    3.3185    0.5398 C   0  0  0  0  0
    3.7641    4.3053    0.5346 N   0  0  0  0  0
    4.2203    5.5710    0.2982 C   0  0  0  0  0
    5.5147    5.8591    0.0916 C   0  0  0  0  0
    6.4764    4.7245    0.1095 C   0  0  0  0  0
    7.6786    4.9627   -0.0228 O   0  0  0  0  0
    5.9518    3.4593    0.3090 N   0  0  0  0  0
    6.9071    2.3450    0.3349 C   0  0  0  0  0
    7.1997    1.7448   -1.0280 C   0  0  0  0  0
    8.0482    2.4001   -1.9285 C   0  0  0  0  0
    8.3321    1.8474   -3.1820 C   0  0  0  0  0
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    6.9655   -0.0534   -2.6600 C   0  0  0  0  0
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    7.6113   -0.8995   -7.0952 C   0  0  0  0  0
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    4.8131   -1.0378   -6.2163 N   0  0  0  0  0
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    5.1391    0.8379   -4.9998 N   0  0  0  0  0
    6.1011    7.2364   -0.0397 C   0  0  0  0  0
    6.4416    7.6210   -1.4768 C   0  0  0  0  0
    7.1576    8.9547   -1.4392 C   0  0  0  0  0
    6.4797    9.9860   -1.4069 O   0  0  0  0  0
    8.5396    8.9846   -1.3333 N   0  0  0  0  0
    9.1702   10.2476   -0.9382 C   0  0  0  0  0
    9.5646   10.2168    0.5396 C   0  0  0  0  0
   10.8227    8.9276    0.8663 S   0  0  0  0  0
    9.9692    7.5062    0.0909 C   0  0  0  0  0
    9.4428    7.8256   -1.3119 C   0  0  0  0  0
    3.1357    6.6173    0.3208 C   0  0  0  0  0
    3.1696   -0.7852    4.5989 H   0  0  0  0  0
    3.0856    0.9620    4.8838 H   0  0  0  0  0
    4.6582    0.1747    4.6463 H   0  0  0  0  0
    2.4438    0.3656    2.5353 H   0  0  0  0  0
    4.0144   -0.4064    2.3023 H   0  0  0  0  0
    5.1401    1.8078    2.7554 H   0  0  0  0  0
    3.5669    2.5603    2.9370 H   0  0  0  0  0
    2.9596    1.9535    0.5954 H   0  0  0  0  0
    4.5024    1.1596    0.3657 H   0  0  0  0  0
    6.5572    1.5581    1.0086 H   0  0  0  0  0
    7.8548    2.6868    0.7715 H   0  0  0  0  0
    8.5113    3.3480   -1.6644 H   0  0  0  0  0
    8.9884    2.3961   -3.8552 H   0  0  0  0  0
    6.5366   -1.0209   -2.9143 H   0  0  0  0  0
    6.0201   -0.0535   -0.7392 H   0  0  0  0  0
   10.2540    0.1231   -4.4794 H   0  0  0  0  0
   10.9700   -0.8059   -6.6351 H   0  0  0  0  0
    9.2824   -1.4752   -8.3281 H   0  0  0  0  0
    6.8864   -1.1986   -7.8517 H   0  0  0  0  0
    2.7654   -0.8420   -6.0000 H   0  0  0  0  0
    6.9879    7.3077    0.5991 H   0  0  0  0  0
    5.4269    7.9910    0.3837 H   0  0  0  0  0
    5.5233    7.7497   -2.0638 H   0  0  0  0  0
    7.0154    6.8561   -2.0005 H   0  0  0  0  0
    8.4911   11.0901   -1.1065 H   0  0  0  0  0
   10.0438   10.4143   -1.5798 H   0  0  0  0  0
    9.9811   11.1828    0.8402 H   0  0  0  0  0
    8.6921   10.0147    1.1720 H   0  0  0  0  0
   10.6775    6.6736    0.0365 H   0  0  0  0  0
    9.1588    7.2037    0.7571 H   0  0  0  0  0
   10.2800    8.0578   -1.9828 H   0  0  0  0  0
    8.9622    6.9404   -1.7282 H   0  0  0  0  0
    3.3951    7.5125   -0.2509 H   0  0  0  0  0
    2.9184    6.9100    1.3537 H   0  0  0  0  0
    2.2142    6.2233   -0.1221 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
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  3  4  1  0  0  0
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  3 47  1  0  0  0
  4  5  1  0  0  0
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  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  9 10  2  0  0  0
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 19 24  1  0  0  0
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 36 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1951138

>  <PubChem CID>
53657506

>  <Formula>
C30H35N7O2S

>  <Molecular Weight>
557.717000

>  <IUPAC Name>
2-butyl-6-methyl-5-(3-oxo-3-thiomorpholin-4-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CCC(=O)N5CCSCC5)C

>  <Isomeric SMILES>
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CCC(=O)N5CCSCC5)C

>  <InChI Std. ID>
InChI=1S/C30H35N7O2S/c1-3-4-9-27-31-21(2)24(14-15-28(38)36-16-18-40-19-17-36)30(39)37(27)20-22-10-12-23(13-11-22)25-7-5-6-8-26(25)29-32-34-35-33-29/h5-8,10-13H,3-4,9,14-20H2,1-2H3,(H,32,33,34,35)

>  <InChI Key>
AQXMWZFBENRRMU-UHFFFAOYSA-N

