
 CHEMBL3731852

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.9097    2.5925   -3.7459 C   0  0  0  0  0
    0.7205    2.9575   -2.2804 C   0  0  0  0  0
    1.9124    2.6110   -1.4460 C   0  0  0  0  0
    3.1530    2.4963   -1.8926 N   0  0  0  0  0
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    3.5727    2.1436    1.6399 N   0  0  0  0  0
    4.9135    1.9728    1.7436 C   0  0  0  0  0
    5.7923    1.9139    0.6549 C   0  0  0  0  0
    5.3136    2.0625   -0.6589 C   0  0  0  0  0
    6.2304    1.9328   -1.8358 C   0  0  0  0  0
    5.4611    1.9041    3.1407 C   0  0  0  0  0
    0.0232    2.8754   -4.3234 H   0  0  0  0  0
    1.0657    1.5151   -3.8665 H   0  0  0  0  0
    1.7721    3.1097   -4.1798 H   0  0  0  0  0
   -0.1759    2.4517   -1.9129 H   0  0  0  0  0
    0.5431    4.0356   -2.2009 H   0  0  0  0  0
   -0.0520    3.0009    0.4230 H   0  0  0  0  0
    0.9565    2.5425    1.7938 H   0  0  0  0  0
    1.9008   -0.0442    1.6305 H   0  0  0  0  0
    1.1172   -2.3566    1.3410 H   0  0  0  0  0
   -1.0225   -2.8255    0.2263 H   0  0  0  0  0
   -1.7601    1.4105   -0.1183 H   0  0  0  0  0
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   -4.3985   -2.6378   -2.2201 H   0  0  0  0  0
   -5.8069   -5.2939    0.8606 H   0  0  0  0  0
   -4.5040   -4.0400    2.5401 H   0  0  0  0  0
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   -6.4566   -4.0166   -2.5153 H   0  0  0  0  0
   -6.9379   -5.1956   -1.3161 H   0  0  0  0  0
   -5.5850   -7.2507   -1.0452 H   0  0  0  0  0
   -3.9202   -6.6362   -1.2383 H   0  0  0  0  0
   -3.6488   -7.7715   -3.3504 H   0  0  0  0  0
   -4.4993   -8.9756   -2.3615 H   0  0  0  0  0
   -5.5044   -8.1211   -4.7659 H   0  0  0  0  0
   -6.5700   -8.5254   -3.4073 H   0  0  0  0  0
   -6.1108   -5.8702   -4.5560 H   0  0  0  0  0
   -7.2785   -6.3827   -3.3252 H   0  0  0  0  0
    6.8542    1.7575    0.8259 H   0  0  0  0  0
    7.2654    2.1560   -1.5600 H   0  0  0  0  0
    5.9393    2.6257   -2.6312 H   0  0  0  0  0
    6.1862    0.9112   -2.2255 H   0  0  0  0  0
    6.3902    1.3254    3.1783 H   0  0  0  0  0
    4.7398    1.4229    3.8097 H   0  0  0  0  0
    5.6592    2.9160    3.5074 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  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 33  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
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  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 31 32  1  0  0  0
 31 35  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
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 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731852

>  <PubChem CID>
127036718

>  <Formula>
C29H33N5O

>  <Molecular Weight>
467.617000

>  <IUPAC Name>
(NZ)-N-[[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydroxylamine

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(N1CC3=CC=CC(=C3)C(=NO)C4=CC(=CC=C4)CN5CCCC5)N=C(C=C2C)C

>  <Isomeric SMILES>
CCC1=NC2=C(N1CC3=CC=CC(=C3)/C(=N\O)/C4=CC(=CC=C4)CN5CCCC5)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C29H33N5O/c1-4-26-31-27-20(2)15-21(3)30-29(27)34(26)19-23-10-8-12-25(17-23)28(32-35)24-11-7-9-22(16-24)18-33-13-5-6-14-33/h7-12,15-17,35H,4-6,13-14,18-19H2,1-3H3/b32-28-

>  <InChI Key>
NWWSGGKVRICMKR-BLCKFSMSSA-N

