
 CHEMBL3941019

 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.4294    3.2794    6.6774 C   0  0  0  0  0
   -1.3170    2.3439    6.2296 C   0  0  0  0  0
   -1.2139    2.2730    4.7276 C   0  0  0  0  0
   -0.3926    3.1718    4.0255 C   0  0  0  0  0
   -0.3011    3.1532    2.6248 C   0  0  0  0  0
   -1.0026    2.1530    1.9437 C   0  0  0  0  0
   -1.8321    1.2572    2.6255 C   0  0  0  0  0
   -1.9469    1.3239    4.0111 C   0  0  0  0  0
    0.5736    4.0426    1.9932 N   0  0  0  0  0
    0.2789    4.5541    0.6502 C   0  0  0  0  0
   -0.6276    5.7723    0.6937 C   0  0  0  0  0
   -0.0471    6.9911    0.5265 N   0  0  0  0  0
   -0.8360    8.0980    0.5902 C   0  0  0  0  0
   -2.2061    8.0143    0.8245 C   0  0  0  0  0
   -2.7879    6.7636    0.9939 C   0  0  0  0  0
   -1.9920    5.6271    0.9286 C   0  0  0  0  0
   -0.1621    9.4465    0.3964 C   0  0  0  0  0
   -0.5151   10.0731   -0.8792 N   0  0  0  0  0
   -1.6581   10.8585   -1.0314 C   0  0  0  0  0
   -2.1829   11.0363   -2.3189 C   0  0  0  0  0
   -3.2962   11.8495   -2.5484 C   0  0  0  0  0
   -3.8966   12.5232   -1.4894 C   0  0  0  0  0
   -3.3757   12.4013   -0.1994 C   0  0  0  0  0
   -2.2430   11.5924    0.0090 C   0  0  0  0  0
   -3.9940   13.1537    0.9513 C   0  0  0  0  0
   -3.3730   14.5297    1.1314 C   0  0  0  0  0
   -2.4828    3.3078    7.7703 H   0  0  0  0  0
   -3.4030    2.9495    6.2989 H   0  0  0  0  0
   -2.2583    4.3004    6.3194 H   0  0  0  0  0
   -1.4929    1.3399    6.6347 H   0  0  0  0  0
   -0.3606    2.6764    6.6505 H   0  0  0  0  0
    0.1814    3.9060    4.5873 H   0  0  0  0  0
   -0.9078    2.0344    0.8695 H   0  0  0  0  0
   -2.3767    0.4966    2.0722 H   0  0  0  0  0
   -2.5942    0.6204    4.5288 H   0  0  0  0  0
    0.8508    4.8090    2.6035 H   0  0  0  0  0
   -0.1316    3.7995   -0.0281 H   0  0  0  0  0
    1.2336    4.8587    0.2039 H   0  0  0  0  0
   -2.8211    8.9067    0.8705 H   0  0  0  0  0
   -3.8547    6.6763    1.1788 H   0  0  0  0  0
   -2.4322    4.6457    1.0722 H   0  0  0  0  0
    0.9223    9.2814    0.3813 H   0  0  0  0  0
   -0.3435   10.0872    1.2649 H   0  0  0  0  0
   -0.3814    9.4225   -1.6499 H   0  0  0  0  0
   -1.7246   10.5338   -3.1673 H   0  0  0  0  0
   -3.6867   11.9603   -3.5555 H   0  0  0  0  0
   -4.7608   13.1559   -1.6786 H   0  0  0  0  0
   -1.8261   11.5548    1.0102 H   0  0  0  0  0
   -3.8804   12.5722    1.8743 H   0  0  0  0  0
   -5.0742   13.2526    0.7883 H   0  0  0  0  0
   -2.2981   14.4582    1.3295 H   0  0  0  0  0
   -3.8397   15.0473    1.9757 H   0  0  0  0  0
   -3.5097   15.1474    0.2371 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3941019

>  <PubChem CID>
134146282

>  <Formula>
C23H27N3

>  <Molecular Weight>
345.490000

>  <IUPAC Name>
3-ethyl-N-[[6-[(3-ethylanilino)methyl]pyridin-2-yl]methyl]aniline

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NCC2=NC(=CC=C2)CNC3=CC=CC(=C3)CC

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NCC2=NC(=CC=C2)CNC3=CC=CC(=C3)CC

>  <InChI Std. ID>
InChI=1S/C23H27N3/c1-3-18-8-5-10-20(14-18)24-16-22-12-7-13-23(26-22)17-25-21-11-6-9-19(4-2)15-21/h5-15,24-25H,3-4,16-17H2,1-2H3

>  <InChI Key>
ASQROZCSOAYODT-UHFFFAOYSA-N

