
 CHEMBL182379

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.4485    1.1731    2.6415 C   0  0  0  0  0
    3.3291    1.1583    1.5258 O   0  0  0  0  0
    4.6368    1.5125    1.7713 C   0  0  0  0  0
    5.0102    2.3292    2.8510 C   0  0  0  0  0
    6.3421    2.6915    3.0435 C   0  0  0  0  0
    7.3101    2.2508    2.1535 C   0  0  0  0  0
    6.9458    1.4525    1.0667 C   0  0  0  0  0
    5.6099    1.0636    0.8402 C   0  0  0  0  0
    5.2507    0.2144   -0.2422 N   0  0  0  0  0
    4.8967   -1.1457    0.2391 C   0  0  0  0  0
    4.6413   -2.1512   -0.9142 C   0  0  0  0  0
    5.6667   -2.1537   -1.9908 N   0  0  0  0  0
    5.7089   -0.7670   -2.5068 C   0  0  0  0  0
    6.0999    0.2841   -1.4495 C   0  0  0  0  0
    6.9523   -2.6370   -1.4474 C   0  0  0  0  0
    8.1211   -2.6324   -2.4414 C   0  0  0  0  0
    9.4474   -3.0630   -1.7938 C   0  0  0  0  0
    9.4442   -4.4694   -1.2018 C   0  0  0  0  0
    9.1313   -5.4637   -2.1978 N   0  0  0  0  0
    8.4848   -6.6428   -1.9039 C   0  0  0  0  0
    8.0542   -6.9058   -0.7843 O   0  0  0  0  0
    8.3738   -7.5372   -3.0358 C   0  0  0  0  0
    7.7955   -8.7868   -3.1564 C   0  0  0  0  0
    7.9966   -9.2082   -4.4962 C   0  0  0  0  0
    8.6866   -8.1740   -5.1171 C   0  0  0  0  0
    8.9169   -7.1621   -4.2391 O   0  0  0  0  0
    9.0837   -8.1878   -6.4520 C   0  0  0  0  0
    8.7590   -9.3320   -7.1888 C   0  0  0  0  0
    8.0679  -10.3931   -6.5950 C   0  0  0  0  0
    7.6738  -10.3513   -5.2494 C   0  0  0  0  0
    7.6156  -12.0797   -7.7319 I   0  0  0  0  0
    1.5251    0.6662    2.3456 H   0  0  0  0  0
    2.1876    2.1987    2.9207 H   0  0  0  0  0
    2.8691    0.6265    3.4930 H   0  0  0  0  0
    4.2775    2.7135    3.5518 H   0  0  0  0  0
    6.6220    3.3206    3.8838 H   0  0  0  0  0
    8.3524    2.5223    2.2992 H   0  0  0  0  0
    7.7501    1.1191    0.4213 H   0  0  0  0  0
    3.9845   -1.1156    0.8451 H   0  0  0  0  0
    5.6950   -1.5332    0.8846 H   0  0  0  0  0
    4.5366   -3.1618   -0.4995 H   0  0  0  0  0
    3.6680   -1.9242   -1.3704 H   0  0  0  0  0
    6.3846   -0.6999   -3.3665 H   0  0  0  0  0
    4.7188   -0.5160   -2.9120 H   0  0  0  0  0
    7.1569    0.1258   -1.2186 H   0  0  0  0  0
    6.0038    1.2813   -1.8963 H   0  0  0  0  0
    6.7917   -3.6690   -1.1134 H   0  0  0  0  0
    7.2615   -2.0703   -0.5622 H   0  0  0  0  0
    8.2802   -1.6241   -2.8387 H   0  0  0  0  0
    7.8878   -3.2774   -3.2961 H   0  0  0  0  0
    9.7120   -2.3497   -1.0031 H   0  0  0  0  0
   10.2368   -2.9949   -2.5527 H   0  0  0  0  0
    8.7497   -4.5456   -0.3595 H   0  0  0  0  0
   10.4413   -4.7080   -0.8159 H   0  0  0  0  0
    9.5406   -5.3937   -3.1236 H   0  0  0  0  0
    7.2949   -9.3223   -2.3611 H   0  0  0  0  0
    9.6187   -7.3539   -6.8909 H   0  0  0  0  0
    9.0562   -9.3806   -8.2337 H   0  0  0  0  0
    7.1370  -11.1748   -4.7890 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 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
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 11 41  1  0  0  0
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 12 15  1  0  0  0
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 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL182379

>  <PubChem CID>
44393403

>  <Formula>
C24H28IN3O3

>  <Molecular Weight>
533.410000

>  <IUPAC Name>
5-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=C(O3)C=CC(=C4)I

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=C(O3)C=CC(=C4)I

>  <InChI Std. ID>
InChI=1S/C24H28IN3O3/c1-30-22-7-3-2-6-20(22)28-14-12-27(13-15-28)11-5-4-10-26-24(29)23-17-18-16-19(25)8-9-21(18)31-23/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H,26,29)

>  <InChI Key>
BAGJQDYWVPCFCU-UHFFFAOYSA-N

