
 CHEMBL103058

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.4086   -0.6860    0.7091 C   0  0  0  0  0
    3.6478    0.1148    0.3257 C   0  0  0  0  0
    3.3480    1.3877   -0.3464 N   0  0  0  0  0
    4.5988    2.0472   -0.7529 C   0  0  0  0  0
    4.3153    3.3006   -1.5913 C   0  0  0  0  0
    3.3013    4.2114   -0.9447 C   0  0  0  0  0
    2.5011    3.7184    0.0185 C   0  0  0  0  0
    2.5380    2.2888    0.4871 C   0  0  0  0  0
    3.3010    5.5713   -1.4058 C   0  0  0  0  0
    2.9241    6.6632   -0.6450 C   0  0  0  0  0
    3.0696    7.7936   -1.4092 N   0  0  0  0  0
    3.5310    7.4619   -2.6588 C   0  0  0  0  0
    3.6858    6.0784   -2.6858 C   0  0  0  0  0
    4.1289    5.4186   -3.7829 N   0  0  0  0  0
    4.4118    6.1617   -4.8607 C   0  0  0  0  0
    4.2781    7.5514   -4.8930 C   0  0  0  0  0
    3.8283    8.2448   -3.7706 C   0  0  0  0  0
    4.8677    5.5536   -6.0344 N   0  0  0  0  0
    5.1009    4.2392   -6.3035 C   0  0  0  0  0
    5.5037    3.9382   -7.4312 O   0  0  0  0  0
    4.8832    3.1790   -5.2617 C   0  0  0  0  0
    2.7062   -1.6641    1.1017 H   0  0  0  0  0
    1.7611   -0.8541   -0.1575 H   0  0  0  0  0
    1.8267   -0.1844    1.4884 H   0  0  0  0  0
    4.2386   -0.5121   -0.3546 H   0  0  0  0  0
    4.2612    0.2805    1.2205 H   0  0  0  0  0
    5.2036    1.3665   -1.3655 H   0  0  0  0  0
    5.2021    2.3132    0.1258 H   0  0  0  0  0
    3.9312    2.9870   -2.5682 H   0  0  0  0  0
    5.2691    3.8193   -1.7478 H   0  0  0  0  0
    1.7673    4.3538    0.5045 H   0  0  0  0  0
    2.8975    2.2915    1.5238 H   0  0  0  0  0
    1.5043    1.9235    0.4940 H   0  0  0  0  0
    2.5769    6.7384    0.3767 H   0  0  0  0  0
    2.8691    8.7344   -1.0982 H   0  0  0  0  0
    4.5221    8.1112   -5.7911 H   0  0  0  0  0
    3.7171    9.3226   -3.7710 H   0  0  0  0  0
    5.0609    6.1473   -6.8280 H   0  0  0  0  0
    5.5377    3.3519   -4.4039 H   0  0  0  0  0
    5.1400    2.2016   -5.6814 H   0  0  0  0  0
    3.8316    3.1474   -4.9658 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL103058

>  <PubChem CID>
10880608

>  <Formula>
C16H20N4O

>  <Molecular Weight>
284.363000

>  <IUPAC Name>
N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCC(=CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C

>  <Isomeric SMILES>
CCN1CCC(=CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C16H20N4O/c1-3-20-8-6-12(7-9-20)13-10-17-14-4-5-15(18-11(2)21)19-16(13)14/h4-6,10,17H,3,7-9H2,1-2H3,(H,18,19,21)

>  <InChI Key>
CINLYSVVMFMYQH-UHFFFAOYSA-N

