
 MLS000094938

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    2.3317    0.5475    0.1507 C   0  0  0  0  0
    0.9172    0.8666    0.6452 C   0  0  0  0  0
    3.2036    1.8135    0.2506 C   0  0  0  0  0
    4.6599    1.6684   -0.2074 C   0  0  0  0  0
    4.7374    1.3208   -1.6989 C   0  0  0  0  0
    4.6907    2.1485   -2.6028 O   0  0  0  0  0
    4.8089   -0.0284   -1.8751 O   0  0  0  0  0
    4.8290   -0.4477   -3.2399 C   0  0  0  0  0
    5.3443    2.9513   -0.0023 N   0  0  0  0  0
    6.6299    3.0311    0.4823 C   0  0  0  0  0
    7.2380    2.0568    0.9188 O   0  0  0  0  0
    7.2136    4.4338    0.5537 C   0  0  0  0  0
    6.8348    5.3954   -0.9420 S   0  0  0  0  0
    7.7071    6.8367   -0.5523 C   0  0  0  0  0
    7.5427    7.4772    0.5522 N   0  0  0  0  0
    8.2931    8.6254    0.7229 C   0  0  0  0  0
    9.2022    9.0846   -0.1615 C   0  0  0  0  0
    9.3728    8.2972   -1.4024 C   0  0  0  0  0
   10.1878    8.5875   -2.2705 O   0  0  0  0  0
    8.5637    7.2088   -1.5314 N   0  0  0  0  0
    9.9861   10.2531    0.0181 C   0  0  0  0  0
   10.6232   11.2117    0.1820 N   0  0  0  0  0
    8.0363    9.3692    1.9748 C   0  0  0  0  0
    8.7663    9.0790    3.1347 C   0  0  0  0  0
    8.5362    9.8000    4.3085 C   0  0  0  0  0
    7.5756   10.8105    4.3316 C   0  0  0  0  0
    6.8402   11.1006    3.1834 C   0  0  0  0  0
    7.0672   10.3817    2.0079 C   0  0  0  0  0
    3.8539   -0.9683    0.5296 H   0  0  0  0  0
    2.2158   -1.4814    0.9186 H   0  0  0  0  0
    3.0644   -0.3567    1.9936 H   0  0  0  0  0
    2.2522    0.2475   -0.9011 H   0  0  0  0  0
    0.9262    1.1892    1.6922 H   0  0  0  0  0
    0.2679   -0.0116    0.5671 H   0  0  0  0  0
    0.4683    1.6676    0.0482 H   0  0  0  0  0
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    2.7242    2.6117   -0.3337 H   0  0  0  0  0
    5.1861    0.9005    0.3677 H   0  0  0  0  0
    4.9907   -1.5293   -3.2588 H   0  0  0  0  0
    5.6465    0.0331   -3.7859 H   0  0  0  0  0
    3.8658   -0.2333   -3.7130 H   0  0  0  0  0
    5.0443    3.7209   -0.5962 H   0  0  0  0  0
    8.3012    4.3466    0.6450 H   0  0  0  0  0
    6.8160    4.9275    1.4455 H   0  0  0  0  0
    8.6453    6.6496   -2.3676 H   0  0  0  0  0
    9.5171    8.2927    3.1338 H   0  0  0  0  0
    9.1075    9.5749    5.2056 H   0  0  0  0  0
    7.3995   11.3721    5.2458 H   0  0  0  0  0
    6.0906   11.8879    3.2038 H   0  0  0  0  0
    6.4826   10.6177    1.1218 H   0  0  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
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M  END

>  <Chemical Name>
MLS000094938

>  <PubChem CID>
135520065

>  <Formula>
C20H22N4O4S

>  <Molecular Weight>
414.480000

>  <IUPAC Name>
methyl 2-[[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methylpentanoate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)OC)NC(=O)CSC1=NC(=C(C(=O)N1)C#N)C2=CC=CC=C2

>  <Isomeric SMILES>
CC(C)CC(C(=O)OC)NC(=O)CSC1=NC(=C(C(=O)N1)C#N)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C20H22N4O4S/c1-12(2)9-15(19(27)28-3)22-16(25)11-29-20-23-17(13-7-5-4-6-8-13)14(10-21)18(26)24-20/h4-8,12,15H,9,11H2,1-3H3,(H,22,25)(H,23,24,26)

>  <InChI Key>
AKPKVAZBSUXKSJ-UHFFFAOYSA-N

