
 MLS000736527

 51 53  0  0  0  0  0  0  0  0999 V2000
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    3.3398   -1.7520    6.3643 C   0  0  0  0  0
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    3.2382    0.2089    4.3297 C   0  0  0  0  0
    4.3940    0.0365    5.0811 C   0  0  0  0  0
    4.4384   -0.9196    6.0931 C   0  0  0  0  0
    3.1182    1.1882    3.3149 N   0  0  0  0  0
    3.8122    2.3609    3.1077 C   0  0  0  0  0
    4.7736    3.2258    4.1725 S   0  0  0  0  0
    3.6739    2.9210    1.8509 N   0  0  0  0  0
    2.9484    2.4592    0.7646 C   0  0  0  0  0
    2.2261    1.4653    0.8066 O   0  0  0  0  0
    3.0797    3.2259   -0.5020 C   0  0  0  0  0
    3.3060    4.6090   -0.5130 C   0  0  0  0  0
    3.4034    5.2873   -1.7310 C   0  0  0  0  0
    3.2708    4.5926   -2.9332 C   0  0  0  0  0
    3.0368    3.2186   -2.9243 C   0  0  0  0  0
    2.9385    2.5358   -1.7101 C   0  0  0  0  0
    1.1015   -2.5741    5.5707 N   0  0  0  0  0
    1.0721   -3.9486    5.6788 C   0  0  0  0  0
    2.3363   -5.0450    5.7204 S   0  0  0  0  0
   -0.1900   -4.5229    5.7096 N   0  0  0  0  0
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    3.8569   -1.9450    8.4301 H   0  0  0  0  0
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    1.2840   -0.5934    3.9072 H   0  0  0  0  0
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    3.3744    5.1856    0.4050 H   0  0  0  0  0
    3.5706    6.3623   -1.7441 H   0  0  0  0  0
    3.3383    5.1249   -3.8793 H   0  0  0  0  0
    2.9253    2.6782   -3.8617 H   0  0  0  0  0
    2.7498    1.4639   -1.7123 H   0  0  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
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  7 37  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
MLS000736527

>  <PubChem CID>
3361436

>  <Formula>
C23H20N4O2S2

>  <Molecular Weight>
448.559000

>  <IUPAC Name>
N-[[3-(benzoylcarbamothioylamino)-4-methylphenyl]carbamothioyl]benzamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2)NC(=S)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2)NC(=S)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H20N4O2S2/c1-15-12-13-18(24-22(30)26-20(28)16-8-4-2-5-9-16)14-19(15)25-23(31)27-21(29)17-10-6-3-7-11-17/h2-14H,1H3,(H2,24,26,28,30)(H2,25,27,29,31)

>  <InChI Key>
AMKYWMQFCWYGEM-UHFFFAOYSA-N

