
 SCHEMBL1278994

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9194    6.1796   -0.2941 C   0  0  0  0  0
    3.6338    4.8874   -0.2950 C   0  0  0  0  0
    3.7868    3.8687    0.6252 C   0  0  0  0  0
    4.6051    2.9261   -0.0595 C   0  0  0  0  0
    4.9122    3.3466   -1.2912 N   0  0  0  0  0
    4.3012    4.5743   -1.4354 O   0  0  0  0  0
    5.1130    1.6179    0.4157 C   0  0  0  0  0
    3.2343    3.7826    2.0044 C   0  0  0  0  0
    1.7831    3.6409    1.9761 N   0  0  0  0  0
    1.0781    2.4832    1.8007 C   0  0  0  0  0
   -0.2487    2.8420    1.6816 C   0  0  0  0  0
   -0.2335    4.2442    1.8887 C   0  0  0  0  0
    0.9942    4.7256    2.1074 N   0  0  0  0  0
   -1.3222    2.0091    1.3962 N   0  0  0  0  0
   -1.2499    0.6417    1.2589 C   0  0  0  0  0
   -0.2898   -0.1016    1.4305 O   0  0  0  0  0
   -2.6056    0.1402    0.7994 C   0  0  0  0  0
   -3.3847    1.3529    0.8064 N   0  0  0  0  0
   -2.5852    2.4595    1.0813 C   0  0  0  0  0
   -2.9726    3.6160    0.9926 O   0  0  0  0  0
   -4.6366    1.4686    0.0768 C   0  0  0  0  0
   -5.6260    0.3784    0.4170 C   0  0  0  0  0
   -6.1728    0.3840    1.7168 C   0  0  0  0  0
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   -7.0100   -1.5513   -0.0873 C   0  0  0  0  0
   -6.0373   -0.6204   -0.4887 C   0  0  0  0  0
   -5.4086   -0.7193   -2.1653 S   0  0  0  0  0
   -4.7648   -2.4159   -2.1741 C   0  0  0  0  0
    3.1219    6.7466   -1.2087 H   0  0  0  0  0
    3.2327    6.7902    0.5578 H   0  0  0  0  0
    1.8389    6.0236   -0.2337 H   0  0  0  0  0
    5.8525    1.1979   -0.2744 H   0  0  0  0  0
    4.2904    0.9022    0.5088 H   0  0  0  0  0
    5.5933    1.7240    1.3937 H   0  0  0  0  0
    3.4739    4.6823    2.5821 H   0  0  0  0  0
    3.6298    2.9191    2.5494 H   0  0  0  0  0
    1.5802    1.5300    1.7135 H   0  0  0  0  0
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   -7.5328   -0.5361    3.1119 H   0  0  0  0  0
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   -7.3810   -2.3003   -0.7832 H   0  0  0  0  0
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   -4.0247   -2.5465   -1.3799 H   0  0  0  0  0
   -4.2802   -2.6064   -3.1352 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1278994

>  <PubChem CID>
57422437

>  <Formula>
C20H21N5O3S

>  <Molecular Weight>
411.480000

>  <IUPAC Name>
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)CN(C3=O)CC4=CC=CC=C4SC

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)CN(C3=O)CC4=CC=CC=C4SC

>  <InChI Std. ID>
InChI=1S/C20H21N5O3S/c1-13-17(14(2)28-22-13)11-24-10-16(8-21-24)25-19(26)12-23(20(25)27)9-15-6-4-5-7-18(15)29-3/h4-8,10H,9,11-12H2,1-3H3

>  <InChI Key>
BOTHXJQOZSVRIS-UHFFFAOYSA-N

