
 CHEMBL447747

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.0741   -0.1161    0.8413 C   0  0  0  0  0
    2.5451    0.2471    0.9644 C   0  0  0  0  0
    3.0421    0.6914   -0.3399 N   0  0  0  0  0
    4.3956    1.0614   -0.2380 C   0  0  0  0  0
    4.6367    2.3956   -0.2024 N   0  0  0  0  0
    5.9031    2.8427   -0.0621 C   0  0  0  0  0
    7.0227    2.0377    0.0528 C   0  0  0  0  0
    6.7698    0.6708   -0.0153 C   0  0  0  0  0
    5.4816    0.1562   -0.1795 C   0  0  0  0  0
    5.6140   -1.2726   -0.2667 C   0  0  0  0  0
    4.7091   -2.3344   -0.4859 C   0  0  0  0  0
    5.1744   -3.6538   -0.4962 C   0  0  0  0  0
    6.5238   -3.9292   -0.2968 C   0  0  0  0  0
    7.4464   -2.8983   -0.0951 C   0  0  0  0  0
    6.9619   -1.5839   -0.0931 C   0  0  0  0  0
    7.6337   -0.3952    0.0547 N   0  0  0  0  0
    0.6834   -0.4495    1.8070 H   0  0  0  0  0
    0.9296   -0.9220    0.1151 H   0  0  0  0  0
    0.4837    0.7441    0.5110 H   0  0  0  0  0
    3.0945   -0.6302    1.3240 H   0  0  0  0  0
    2.6565    1.0443    1.7110 H   0  0  0  0  0
    2.5922    1.5771   -0.5781 H   0  0  0  0  0
    6.0008    3.9250   -0.0366 H   0  0  0  0  0
    8.0167    2.4487    0.1723 H   0  0  0  0  0
    3.6565   -2.1266   -0.6571 H   0  0  0  0  0
    4.4741   -4.4670   -0.6659 H   0  0  0  0  0
    6.8683   -4.9610   -0.3062 H   0  0  0  0  0
    8.5000   -3.1171    0.0487 H   0  0  0  0  0
    8.6320   -0.3173    0.1807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 16 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL447747

>  <PubChem CID>
44580436

>  <Formula>
C13H13N3

>  <Molecular Weight>
211.268000

>  <IUPAC Name>
N-ethyl-5H-pyrido[4,3-b]indol-1-amine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCNC1=NC=CC2=C1C3=CC=CC=C3N2

>  <Isomeric SMILES>
CCNC1=NC=CC2=C1C3=CC=CC=C3N2

>  <InChI Std. ID>
InChI=1S/C13H13N3/c1-2-14-13-12-9-5-3-4-6-10(9)16-11(12)7-8-15-13/h3-8,16H,2H2,1H3,(H,14,15)

>  <InChI Key>
DKZAZCYUFWZSQX-UHFFFAOYSA-N

