
 CHEMBL129406

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.9918    0.0367    1.8242 C   0  0  0  0  0
    2.0735    0.4267    0.3564 C   0  0  0  0  0
    2.6082    1.8276    0.1804 C   0  0  0  0  0
    3.9584    1.8927    0.0257 N   0  0  0  0  0
    4.5488    3.1062   -0.1273 C   0  0  0  0  0
    3.7955    4.2765   -0.1259 C   0  0  0  0  0
    2.4071    4.2199    0.0394 C   0  0  0  0  0
    1.6420    5.3990    0.0439 C   0  0  0  0  0
    0.2589    5.3561    0.2114 C   0  0  0  0  0
   -0.3777    4.1335    0.3805 C   0  0  0  0  0
    0.3699    2.9536    0.3788 C   0  0  0  0  0
    1.7758    2.9695    0.2040 C   0  0  0  0  0
    6.0232    3.1140   -0.2939 C   0  0  0  0  0
    6.7767    1.9373   -0.2914 C   0  0  0  0  0
    8.1594    2.0025   -0.4536 C   0  0  0  0  0
    8.7660    3.2396   -0.6148 C   0  0  0  0  0
    7.9610    4.3640   -0.6066 C   0  0  0  0  0
    6.6185    4.3306   -0.4515 N   0  0  0  0  0
    1.6185   -0.9878    1.9234 H   0  0  0  0  0
    1.3192    0.6984    2.3802 H   0  0  0  0  0
    2.9777    0.0848    2.3007 H   0  0  0  0  0
    1.1001    0.3121   -0.1308 H   0  0  0  0  0
    2.7432   -0.2737   -0.1582 H   0  0  0  0  0
    4.2946    5.2338   -0.2515 H   0  0  0  0  0
    2.1238    6.3667   -0.0843 H   0  0  0  0  0
   -0.3175    6.2773    0.2111 H   0  0  0  0  0
   -1.4556    4.0944    0.5139 H   0  0  0  0  0
   -0.1632    2.0167    0.5183 H   0  0  0  0  0
    6.2918    0.9736   -0.1644 H   0  0  0  0  0
    8.7521    1.0925   -0.4534 H   0  0  0  0  0
    9.8388    3.3258   -0.7437 H   0  0  0  0  0
    8.3867    5.3559   -0.7287 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL129406

>  <PubChem CID>
13384165

>  <Formula>
C16H14N2

>  <Molecular Weight>
234.302000

>  <IUPAC Name>
1-ethyl-3-pyridin-2-ylisoquinoline

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3

>  <Isomeric SMILES>
CCC1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C16H14N2/c1-2-14-13-8-4-3-7-12(13)11-16(18-14)15-9-5-6-10-17-15/h3-11H,2H2,1H3

>  <InChI Key>
AUMCXSHLGHUARA-UHFFFAOYSA-N

