
 CHEMBL215418

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.8196    3.1928    5.2149 C   0  0  0  0  0
    7.6187    3.0987    3.7266 C   0  0  0  0  0
    8.6519    3.4161    2.8232 C   0  0  0  0  0
    8.4071    3.3351    1.4412 C   0  0  0  0  0
    7.1745    2.8872    0.9538 C   0  0  0  0  0
    6.1458    2.6076    1.8499 C   0  0  0  0  0
    6.3639    2.7187    3.2251 C   0  0  0  0  0
    6.8724    2.7308   -0.3849 O   0  0  0  0  0
    7.8922    2.4154   -1.2615 C   0  0  0  0  0
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    9.9862    1.9156   -3.0562 C   0  0  0  0  0
    9.8989    1.1985   -1.8565 C   0  0  0  0  0
    8.8459    1.4326   -0.9704 C   0  0  0  0  0
   11.1149    1.6221   -3.9820 C   0  0  0  0  0
   11.7326    0.5666   -3.8722 O   0  0  0  0  0
   11.4223    2.5791   -4.9247 N   0  0  0  0  0
   12.5474    2.3993   -5.8214 C   0  0  0  0  0
   12.4880    3.3489   -7.0289 C   0  0  0  0  0
   12.4936    4.7782   -6.6731 N   0  0  0  0  0
   13.7413    5.2103   -6.0381 C   0  0  0  0  0
   13.6595    6.7205   -6.1567 C   0  0  0  0  0
   13.0144    6.9484   -7.5136 C   0  0  0  0  0
   12.3433    5.6248   -7.8654 C   0  0  0  0  0
    6.8971    3.9946   -2.8218 N   0  0  0  0  0
    7.0566    5.0942   -3.6436 C   0  0  0  0  0
    8.1457    5.5375   -3.9945 O   0  0  0  0  0
    5.8345    5.6141   -4.0254 N   0  0  0  0  0
    5.6553    6.8594   -4.6615 C   0  0  0  0  0
    6.5541    7.9184   -4.4939 C   0  0  0  0  0
    6.3202    9.1533   -5.1041 C   0  0  0  0  0
    5.1870    9.3289   -5.8921 C   0  0  0  0  0
    4.2827    8.2833   -6.0679 C   0  0  0  0  0
    4.5108    7.0527   -5.4420 C   0  0  0  0  0
    4.8702   10.9984   -6.7188 Br  0  0  0  0  0
   10.0246    3.8040    3.3031 C   0  0  0  0  0
    8.7224    2.6540    5.5195 H   0  0  0  0  0
    6.9813    2.7474    5.7612 H   0  0  0  0  0
    7.9023    4.2415    5.5173 H   0  0  0  0  0
    9.2000    3.6098    0.7495 H   0  0  0  0  0
    5.1728    2.2927    1.4833 H   0  0  0  0  0
    5.5467    2.4931    3.9072 H   0  0  0  0  0
    8.9997    3.3258   -4.3515 H   0  0  0  0  0
   10.6534    0.4537   -1.6089 H   0  0  0  0  0
    8.7923    0.8615   -0.0469 H   0  0  0  0  0
   11.0768    3.5289   -4.8287 H   0  0  0  0  0
   12.5481    1.3620   -6.1755 H   0  0  0  0  0
   13.4647    2.5440   -5.2406 H   0  0  0  0  0
   11.5602    3.1353   -7.5759 H   0  0  0  0  0
   13.3212    3.1138   -7.7032 H   0  0  0  0  0
   14.6225    4.8368   -6.5747 H   0  0  0  0  0
   13.8047    4.9020   -4.9903 H   0  0  0  0  0
   13.0184    7.1323   -5.3676 H   0  0  0  0  0
   14.6405    7.1991   -6.0797 H   0  0  0  0  0
   12.2997    7.7767   -7.4749 H   0  0  0  0  0
   13.7768    7.1949   -8.2620 H   0  0  0  0  0
   11.2861    5.7673   -8.1118 H   0  0  0  0  0
   12.8417    5.1944   -8.7435 H   0  0  0  0  0
    6.1343    4.0528   -2.1582 H   0  0  0  0  0
    5.0988    4.9292   -4.1275 H   0  0  0  0  0
    7.4381    7.8116   -3.8701 H   0  0  0  0  0
    7.0274    9.9641   -4.9514 H   0  0  0  0  0
    3.4001    8.4155   -6.6879 H   0  0  0  0  0
    3.7960    6.2486   -5.5937 H   0  0  0  0  0
   10.6828    4.0708    2.4694 H   0  0  0  0  0
   10.4881    2.9632    3.8302 H   0  0  0  0  0
    9.9705    4.6690    3.9708 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
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 15 16  2  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
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 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215418

>  <PubChem CID>
11563017

>  <Formula>
C28H31BrN4O3

>  <Molecular Weight>
551.485000

>  <IUPAC Name>
3-[(4-bromophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)NC4=CC=C(C=C4)Br)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)NC4=CC=C(C=C4)Br)C

>  <InChI Std. ID>
InChI=1S/C28H31BrN4O3/c1-19-5-11-24(17-20(19)2)36-26-12-6-21(27(34)30-13-16-33-14-3-4-15-33)18-25(26)32-28(35)31-23-9-7-22(29)8-10-23/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,30,34)(H2,31,32,35)

>  <InChI Key>
IEJFFMAPQSUQIU-UHFFFAOYSA-N

