
 CHEMBL48366

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.4594    1.3212    0.1405 C   0  0  0  0  0
   -2.5624    0.5612   -0.6015 C   0  0  0  0  0
   -2.6120   -0.8365   -0.1403 N   0  0  0  0  0
   -1.3818   -1.5858   -0.4550 C   0  0  0  0  0
   -0.1147   -0.8296   -0.0943 C   0  0  0  0  0
   -0.1499    0.5630    0.1516 C   0  0  0  0  0
    1.0320    1.2527    0.4645 C   0  0  0  0  0
    2.2520    0.5828    0.5023 C   0  0  0  0  0
    2.3015   -0.7823    0.2321 C   0  0  0  0  0
    1.1297   -1.4835   -0.0679 C   0  0  0  0  0
    1.2817   -3.1707   -0.4128 Cl  0  0  0  0  0
   -3.2665   -1.0451    1.0802 C   0  0  0  0  0
   -2.6583   -1.6249    2.1966 C   0  0  0  0  0
   -3.3899   -1.7930    3.3657 C   0  0  0  0  0
   -4.6819   -1.4371    3.5063 N   0  0  0  0  0
   -5.2662   -0.8941    2.4216 C   0  0  0  0  0
   -4.6121   -0.6826    1.2163 C   0  0  0  0  0
   -1.7598    1.4973    1.1803 H   0  0  0  0  0
   -1.3214    2.2975   -0.3378 H   0  0  0  0  0
   -3.5209    1.0807   -0.4882 H   0  0  0  0  0
   -2.3481    0.5627   -1.6789 H   0  0  0  0  0
   -1.3658   -1.7543   -1.5394 H   0  0  0  0  0
   -1.4104   -2.5767    0.0106 H   0  0  0  0  0
    1.0042    2.3194    0.6787 H   0  0  0  0  0
    3.1638    1.1246    0.7394 H   0  0  0  0  0
    3.2591   -1.2960    0.2544 H   0  0  0  0  0
   -1.6187   -1.9290    2.1944 H   0  0  0  0  0
   -2.9324   -2.2321    4.2482 H   0  0  0  0  0
   -6.3121   -0.6283    2.5415 H   0  0  0  0  0
   -5.1641   -0.2658    0.3813 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 12  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 24  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
 12 13  2  0  0  0
 12 17  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 17  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48366

>  <PubChem CID>
22605922

>  <Formula>
C14H13ClN2

>  <Molecular Weight>
244.722000

>  <IUPAC Name>
8-chloro-2-pyridin-4-yl-3,4-dihydro-1H-isoquinoline

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC2=C1C=CC=C2Cl)C3=CC=NC=C3

>  <Isomeric SMILES>
C1CN(CC2=C1C=CC=C2Cl)C3=CC=NC=C3

>  <InChI Std. ID>
InChI=1S/C14H13ClN2/c15-14-3-1-2-11-6-9-17(10-13(11)14)12-4-7-16-8-5-12/h1-5,7-8H,6,9-10H2

>  <InChI Key>
AGCMMQLWZZLYDX-UHFFFAOYSA-N

