
 CHEMBL1331538

 61 64  0  0  0  0  0  0  0  0999 V2000
   16.7007   -3.1651   -8.3213 C   0  0  0  0  0
   16.6942   -3.0247   -6.8110 C   0  0  0  0  0
   17.5344   -1.9165   -6.4784 O   0  0  0  0  0
   17.0439   -1.0505   -5.5426 C   0  0  0  0  0
   17.8810   -0.5990   -4.5148 C   0  0  0  0  0
   17.3575    0.2447   -3.5249 C   0  0  0  0  0
   16.0309    0.7101   -3.5835 C   0  0  0  0  0
   15.2351    0.3237   -4.6668 C   0  0  0  0  0
   15.7420   -0.5474   -5.6365 C   0  0  0  0  0
   15.5602    1.6391   -2.5010 C   0  0  0  0  0
   16.3569    1.9451   -1.6216 O   0  0  0  0  0
   14.2416    2.0462   -2.5564 N   0  0  0  0  0
   13.6288    3.0037   -1.7446 C   0  0  0  0  0
   12.2452    3.1291   -1.6869 C   0  0  0  0  0
   11.8899    4.1098   -0.8038 O   0  0  0  0  0
   13.0448    4.6551   -0.3336 C   0  0  0  0  0
   13.1129    5.7183    0.5687 C   0  0  0  0  0
   14.3879    6.1670    0.9241 C   0  0  0  0  0
   15.5283    5.5778    0.3836 C   0  0  0  0  0
   15.4255    4.5155   -0.5251 C   0  0  0  0  0
   14.1553    4.0199   -0.8870 C   0  0  0  0  0
   11.2164    2.3928   -2.4000 C   0  0  0  0  0
   11.5197    1.6380   -3.3234 O   0  0  0  0  0
    9.9353    2.5828   -1.9205 N   0  0  0  0  0
    8.7360    2.0028   -2.3985 C   0  0  0  0  0
    8.6460    1.3246   -3.6182 C   0  0  0  0  0
    7.4327    0.7725   -4.0374 C   0  0  0  0  0
    6.2956    0.9010   -3.2465 C   0  0  0  0  0
    6.3672    1.5795   -2.0295 C   0  0  0  0  0
    7.5837    2.1203   -1.5942 C   0  0  0  0  0
    7.7401    2.7879   -0.4008 O   0  0  0  0  0
    6.8267    2.4177    0.6292 C   0  0  0  0  0
   19.1978   -0.9472   -4.3336 O   0  0  0  0  0
   19.9813   -1.0125   -5.5296 C   0  0  0  0  0
   21.4530   -0.9632   -5.1542 C   0  0  0  0  0
   15.9509   -3.8884   -8.6522 H   0  0  0  0  0
   17.6846   -3.5008   -8.6658 H   0  0  0  0  0
   16.5063   -2.2008   -8.8028 H   0  0  0  0  0
   17.1196   -3.9245   -6.3525 H   0  0  0  0  0
   15.6656   -2.9342   -6.4468 H   0  0  0  0  0
   18.0078    0.5575   -2.7087 H   0  0  0  0  0
   14.2206    0.6825   -4.8043 H   0  0  0  0  0
   15.1061   -0.8136   -6.4768 H   0  0  0  0  0
   13.5903    1.5382   -3.1479 H   0  0  0  0  0
   12.2166    6.1771    0.9676 H   0  0  0  0  0
   14.4934    6.9913    1.6256 H   0  0  0  0  0
   16.5149    5.9420    0.6625 H   0  0  0  0  0
   16.3353    4.0957   -0.9421 H   0  0  0  0  0
    9.8385    3.1350   -1.0715 H   0  0  0  0  0
    9.5001    1.2217   -4.2790 H   0  0  0  0  0
    7.3784    0.2489   -4.9889 H   0  0  0  0  0
    5.3514    0.4775   -3.5803 H   0  0  0  0  0
    5.4574    1.6784   -1.4466 H   0  0  0  0  0
    5.8402    2.8579    0.4525 H   0  0  0  0  0
    7.2064    2.8195    1.5732 H   0  0  0  0  0
    6.7583    1.3290    0.7353 H   0  0  0  0  0
   19.7522   -0.1721   -6.1964 H   0  0  0  0  0
   19.8079   -1.9626   -6.0425 H   0  0  0  0  0
   21.6930   -0.0336   -4.6291 H   0  0  0  0  0
   22.0804   -1.0361   -6.0480 H   0  0  0  0  0
   21.7058   -1.7894   -4.4816 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1331538

>  <PubChem CID>
16009858

>  <Formula>
C27H26N2O6

>  <Molecular Weight>
474.513000

>  <IUPAC Name>
3-[(3,4-diethoxybenzoyl)amino]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=C(C=C(C=C1)C(=O)NC2=C(OC3=CC=CC=C32)C(=O)NC4=CC=CC=C4OC)OCC

>  <Isomeric SMILES>
CCOC1=C(C=C(C=C1)C(=O)NC2=C(OC3=CC=CC=C32)C(=O)NC4=CC=CC=C4OC)OCC

>  <InChI Std. ID>
InChI=1S/C27H26N2O6/c1-4-33-22-15-14-17(16-23(22)34-5-2)26(30)29-24-18-10-6-8-12-20(18)35-25(24)27(31)28-19-11-7-9-13-21(19)32-3/h6-16H,4-5H2,1-3H3,(H,28,31)(H,29,30)

>  <InChI Key>
AFMWOYQZRUABCU-UHFFFAOYSA-N

