
 CHEMBL435949

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.9039    0.5478    3.1587 C   0  0  0  0  0
    4.2180    0.5245    1.9097 O   0  0  0  0  0
    4.5495    1.5402    1.0426 C   0  0  0  0  0
    4.5935    2.8579    1.5424 C   0  0  0  0  0
    4.8541    3.9355    0.7045 C   0  0  0  0  0
    5.0335    3.7083   -0.6472 C   0  0  0  0  0
    4.9673    2.4037   -1.1548 C   0  0  0  0  0
    4.7539    1.2634   -0.3412 C   0  0  0  0  0
    4.7319   -0.0324   -0.9386 N   0  0  0  0  0
    4.7463   -1.2003   -0.0256 C   0  0  0  0  0
    4.8654   -2.5676   -0.7269 C   0  0  0  0  0
    5.9080   -2.6603   -1.7680 N   0  0  0  0  0
    5.5721   -1.6194   -2.7585 C   0  0  0  0  0
    5.4905   -0.1766   -2.2085 C   0  0  0  0  0
    7.2719   -2.4499   -1.2494 C   0  0  0  0  0
    7.6622   -3.5219   -0.2779 C   0  0  0  0  0
    7.7841   -4.8787   -0.5389 C   0  0  0  0  0
    8.1669   -5.5087    0.6161 N   0  0  0  0  0
    8.3094   -4.5928    1.6204 C   0  0  0  0  0
    8.0079   -3.3381    1.1011 C   0  0  0  0  0
    8.1009   -2.2453    1.9813 C   0  0  0  0  0
    8.4807   -2.5013    3.2999 C   0  0  0  0  0
    8.7515   -3.8092    3.6798 C   0  0  0  0  0
    8.6811   -4.8961    2.8770 N   0  0  0  0  0
    4.4013    1.2178    3.8631 H   0  0  0  0  0
    5.9593    0.8195    3.0432 H   0  0  0  0  0
    4.8633   -0.4626    3.5781 H   0  0  0  0  0
    4.3957    3.0625    2.5899 H   0  0  0  0  0
    4.8878    4.9454    1.1029 H   0  0  0  0  0
    5.2089    4.5424   -1.3229 H   0  0  0  0  0
    5.0801    2.3150   -2.2297 H   0  0  0  0  0
    3.8023   -1.2390    0.5294 H   0  0  0  0  0
    5.5804   -1.1095    0.6780 H   0  0  0  0  0
    5.0001   -3.3514    0.0279 H   0  0  0  0  0
    3.8989   -2.8027   -1.1944 H   0  0  0  0  0
    6.2905   -1.6495   -3.5876 H   0  0  0  0  0
    4.6045   -1.8756   -3.2119 H   0  0  0  0  0
    6.5104    0.2051   -2.0722 H   0  0  0  0  0
    5.0084    0.4124   -2.9966 H   0  0  0  0  0
    7.4008   -1.4660   -0.7865 H   0  0  0  0  0
    7.9818   -2.4931   -2.0862 H   0  0  0  0  0
    7.6168   -5.4404   -1.4485 H   0  0  0  0  0
    8.3283   -6.4972    0.7357 H   0  0  0  0  0
    7.8853   -1.2340    1.6542 H   0  0  0  0  0
    8.5668   -1.6924    4.0178 H   0  0  0  0  0
    9.0504   -4.0266    4.7028 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  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 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  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 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL435949

>  <PubChem CID>
10314060

>  <Formula>
C19H22N4O

>  <Molecular Weight>
322.412000

>  <IUPAC Name>
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CNC4=C3C=CC=N4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CNC4=C3C=CC=N4

>  <InChI Std. ID>
InChI=1S/C19H22N4O/c1-24-18-7-3-2-6-17(18)23-11-9-22(10-12-23)14-15-13-21-19-16(15)5-4-8-20-19/h2-8,13H,9-12,14H2,1H3,(H,20,21)

>  <InChI Key>
IDBBDQXTEVOOKW-UHFFFAOYSA-N

