
 CHEMBL2031274

 65 67  0  0  0  0  0  0  0  0999 V2000
    0.0240    3.7526    0.5055 C   0  0  0  0  0
    1.3737    3.6626   -0.1822 C   0  0  0  0  0
    1.7330    2.2833   -0.2987 O   0  0  0  0  0
    2.9336    1.9885   -0.8956 C   0  0  0  0  0
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    5.2809    2.5187   -1.3042 C   0  0  0  0  0
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    2.1280   -0.1877   -1.8120 O   0  0  0  0  0
    0.8974   -0.1351   -1.1016 C   0  0  0  0  0
    0.1530   -1.4393   -1.3409 C   0  0  0  0  0
    4.4769   -0.7593   -2.7884 O   0  0  0  0  0
    5.3248   -0.8078   -3.9386 C   0  0  0  0  0
    6.6464   -1.4822   -3.6057 C   0  0  0  0  0
    6.4824    3.3862   -1.1284 C   0  0  0  0  0
    7.4214    3.2989   -1.9129 O   0  0  0  0  0
    6.4760    4.2215   -0.0287 N   0  0  0  0  0
    7.4188    5.1451    0.3691 C   0  0  0  0  0
    7.1679    5.8129    1.3657 O   0  0  0  0  0
    8.5612    5.1842   -0.3833 N   0  0  0  0  0
    9.6950    5.9752   -0.1371 C   0  0  0  0  0
    9.6658    7.1371    0.6322 C   0  0  0  0  0
   10.8400    7.8486    0.8710 C   0  0  0  0  0
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   10.9111    5.5439   -0.6863 C   0  0  0  0  0
   13.3750    5.7899   -0.8556 N   0  0  0  0  0
   13.6568    4.6564   -1.5923 C   0  0  0  0  0
   12.8446    3.8694   -2.0663 O   0  0  0  0  0
   15.1027    4.3976   -1.8528 C   0  0  0  0  0
   16.1067    4.7359   -0.9350 C   0  0  0  0  0
   17.4427    4.4477   -1.2278 C   0  0  0  0  0
   17.7788    3.8153   -2.4256 C   0  0  0  0  0
   16.7818    3.4613   -3.3333 C   0  0  0  0  0
   15.4480    3.7470   -3.0457 C   0  0  0  0  0
   -0.3237    4.7903    0.5378 H   0  0  0  0  0
    0.0978    3.3816    1.5343 H   0  0  0  0  0
   -0.7232    3.1384   -0.0056 H   0  0  0  0  0
    2.0857    4.2138    0.4395 H   0  0  0  0  0
    1.3171    4.1132   -1.1786 H   0  0  0  0  0
    3.9247    3.7913   -0.2442 H   0  0  0  0  0
    6.4062    1.0833   -2.4176 H   0  0  0  0  0
    0.2825    0.6938   -1.4738 H   0  0  0  0  0
    1.0758   -0.0364   -0.0249 H   0  0  0  0  0
   -0.3218   -1.4330   -2.3289 H   0  0  0  0  0
   -0.6308   -1.5806   -0.5902 H   0  0  0  0  0
    0.8325   -2.2963   -1.3153 H   0  0  0  0  0
    5.4747    0.1766   -4.3993 H   0  0  0  0  0
    4.8032   -1.4187   -4.6837 H   0  0  0  0  0
    7.2189   -0.9116   -2.8696 H   0  0  0  0  0
    7.2599   -1.5921   -4.5059 H   0  0  0  0  0
    6.4764   -2.4716   -3.1711 H   0  0  0  0  0
    5.7191    4.1821    0.6374 H   0  0  0  0  0
    8.6538    4.4355   -1.0676 H   0  0  0  0  0
    8.7356    7.5185    1.0442 H   0  0  0  0  0
   10.8065    8.7551    1.4712 H   0  0  0  0  0
   12.9565    7.9494    0.5846 H   0  0  0  0  0
   10.9116    4.6411   -1.2850 H   0  0  0  0  0
   14.1491    6.3886   -0.6040 H   0  0  0  0  0
   15.8675    5.1866    0.0236 H   0  0  0  0  0
   18.2238    4.7017   -0.5146 H   0  0  0  0  0
   18.8182    3.5856   -2.6469 H   0  0  0  0  0
   17.0401    2.9544   -4.2593 H   0  0  0  0  0
   14.6719    3.4571   -3.7524 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
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 35 36  2  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031274

>  <PubChem CID>
44464379

>  <Formula>
C27H29N3O6

>  <Molecular Weight>
491.544000

>  <IUPAC Name>
N-[(3-benzamidophenyl)carbamoyl]-3,4,5-triethoxybenzamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(=O)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(=O)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C27H29N3O6/c1-4-34-22-15-19(16-23(35-5-2)24(22)36-6-3)26(32)30-27(33)29-21-14-10-13-20(17-21)28-25(31)18-11-8-7-9-12-18/h7-17H,4-6H2,1-3H3,(H,28,31)(H2,29,30,32,33)

>  <InChI Key>
ACWKZUDBYNPWJB-UHFFFAOYSA-N

