
 CHEMBL2031089

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.8808   -2.4113   -2.0676 C   0  0  0  0  0
    4.3525   -1.1296   -2.3926 O   0  0  0  0  0
    5.1655   -0.0553   -2.1481 C   0  0  0  0  0
    4.5137    1.1829   -2.1311 C   0  0  0  0  0
    5.2255    2.3695   -1.9206 C   0  0  0  0  0
    6.6091    2.3017   -1.6884 C   0  0  0  0  0
    7.2616    1.0637   -1.7285 C   0  0  0  0  0
    6.5456   -0.1125   -1.9583 C   0  0  0  0  0
    7.4562    3.4985   -1.4439 C   0  0  0  0  0
    8.6358    3.4990   -1.7835 O   0  0  0  0  0
    6.8734    4.5378   -0.7274 N   0  0  0  0  0
    7.3301    5.8331   -0.5539 C   0  0  0  0  0
    6.3996    6.8288    0.4087 S   0  0  0  0  0
    8.5165    6.1087   -1.1959 N   0  0  0  0  0
    9.0799    7.3193   -1.6536 C   0  0  0  0  0
   10.4107    7.2676   -2.0834 C   0  0  0  0  0
   11.0256    8.3952   -2.6283 C   0  0  0  0  0
   10.3016    9.5774   -2.7731 C   0  0  0  0  0
    8.9621    9.6438   -2.3752 C   0  0  0  0  0
    8.3662    8.5124   -1.8040 C   0  0  0  0  0
    8.2801   10.8601   -2.6159 N   0  0  0  0  0
    6.9487   11.1458   -2.3652 C   0  0  0  0  0
    6.1182   10.3809   -1.8840 O   0  0  0  0  0
    6.4858   12.5050   -2.7729 C   0  0  0  0  0
    7.3412   13.6130   -2.8410 C   0  0  0  0  0
    6.8458   14.8568   -3.2473 C   0  0  0  0  0
    5.4969   15.0025   -3.5710 C   0  0  0  0  0
    4.6350   13.9123   -3.4820 C   0  0  0  0  0
    5.1273   12.6684   -3.0824 C   0  0  0  0  0
    4.6335    3.6042   -1.8969 O   0  0  0  0  0
    3.4987    3.7871   -2.7416 C   0  0  0  0  0
    4.0982   -3.1517   -2.2600 H   0  0  0  0  0
    5.1429   -2.4665   -1.0060 H   0  0  0  0  0
    5.7360   -2.6663   -2.7002 H   0  0  0  0  0
    3.4361    1.1947   -2.2710 H   0  0  0  0  0
    8.3401    1.0085   -1.5800 H   0  0  0  0  0
    7.0933   -1.0476   -1.9906 H   0  0  0  0  0
    5.9227    4.3988   -0.3991 H   0  0  0  0  0
    9.0546    5.2709   -1.4216 H   0  0  0  0  0
   10.9844    6.3477   -1.9976 H   0  0  0  0  0
   12.0612    8.3449   -2.9525 H   0  0  0  0  0
   10.7963   10.4376   -3.2169 H   0  0  0  0  0
    7.3209    8.5448   -1.5351 H   0  0  0  0  0
    8.8203   11.5630   -3.1007 H   0  0  0  0  0
    8.3864   13.5434   -2.5549 H   0  0  0  0  0
    7.5096   15.7151   -3.3005 H   0  0  0  0  0
    5.1133   15.9717   -3.8811 H   0  0  0  0  0
    3.5806   14.0259   -3.7188 H   0  0  0  0  0
    4.4458   11.8215   -3.0119 H   0  0  0  0  0
    2.5865    3.7118   -2.1446 H   0  0  0  0  0
    3.4620    3.0912   -3.5881 H   0  0  0  0  0
    3.5553    4.7976   -3.1564 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 17 18  2  0  0  0
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 18 42  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031089

>  <PubChem CID>
17336318

>  <Formula>
C23H21N3O4S

>  <Molecular Weight>
435.498000

>  <IUPAC Name>
N-[(3-benzamidophenyl)carbamothioyl]-2,4-dimethoxybenzamide

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C23H21N3O4S/c1-29-18-11-12-19(20(14-18)30-2)22(28)26-23(31)25-17-10-6-9-16(13-17)24-21(27)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,24,27)(H2,25,26,28,31)

>  <InChI Key>
AZRGRNJRWFLKBH-UHFFFAOYSA-N

