
 CHEMBL500880

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3534   -0.1083   -0.6979 C   0  0  0  0  0
   -0.5891   -0.4649    0.4113 C   0  0  0  0  0
    0.8021   -0.5102    0.3138 C   0  0  0  0  0
    1.4448   -0.2016   -0.8951 C   0  0  0  0  0
    0.6647    0.1555   -2.0041 C   0  0  0  0  0
   -0.7281    0.2015   -1.9044 C   0  0  0  0  0
    2.9552   -0.2300   -0.9842 C   0  0  0  0  0
    3.4312   -1.5800   -0.7255 N   0  0  0  0  0
    4.8160   -1.7384   -0.8001 C   0  0  0  0  0
    5.6121   -0.6422   -0.6466 N   0  0  0  0  0
    6.9541   -0.7501   -0.7157 C   0  0  0  0  0
    7.6395   -1.9266   -0.9395 C   0  0  0  0  0
    6.8347   -3.0513   -1.0841 C   0  0  0  0  0
    5.4389   -2.9981   -1.0216 C   0  0  0  0  0
    4.9692   -4.3508   -1.2174 C   0  0  0  0  0
    3.6978   -4.9676   -1.2665 C   0  0  0  0  0
    3.5981   -6.3474   -1.4879 C   0  0  0  0  0
    4.7403   -7.1266   -1.6450 C   0  0  0  0  0
    6.0101   -6.5502   -1.5911 C   0  0  0  0  0
    6.0893   -5.1674   -1.3833 C   0  0  0  0  0
    7.1946   -4.3589   -1.2978 N   0  0  0  0  0
   -2.4370   -0.0703   -0.6210 H   0  0  0  0  0
   -1.0740   -0.7057    1.3534 H   0  0  0  0  0
    1.3943   -0.7887    1.1841 H   0  0  0  0  0
    1.1356    0.4059   -2.9517 H   0  0  0  0  0
   -1.3249    0.4830   -2.7679 H   0  0  0  0  0
    3.3492    0.4867   -0.2535 H   0  0  0  0  0
    3.2729    0.0966   -1.9833 H   0  0  0  0  0
    2.9445   -2.2881   -1.2581 H   0  0  0  0  0
    7.4922    0.1849   -0.5801 H   0  0  0  0  0
    8.7198   -1.9618   -0.9898 H   0  0  0  0  0
    2.7896   -4.3925   -1.1285 H   0  0  0  0  0
    2.6154   -6.8147   -1.5312 H   0  0  0  0  0
    4.6434   -8.1974   -1.8082 H   0  0  0  0  0
    6.8996   -7.1588   -1.7076 H   0  0  0  0  0
    8.1455   -4.6856   -1.3791 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL500880

>  <PubChem CID>
12704866

>  <Formula>
C18H15N3

>  <Molecular Weight>
273.339000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC2=NC=CC3=C2C4=CC=CC=C4N3

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC2=NC=CC3=C2C4=CC=CC=C4N3

>  <InChI Std. ID>
InChI=1S/C18H15N3/c1-2-6-13(7-3-1)12-20-18-17-14-8-4-5-9-15(14)21-16(17)10-11-19-18/h1-11,21H,12H2,(H,19,20)

>  <InChI Key>
BAXGMVZPIKBETJ-UHFFFAOYSA-N

