
 CHEMBL6603

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.4996    0.2888   -0.3448 C   0  0  0  0  0
    2.0054    1.5494   -1.0294 C   0  0  0  0  0
    3.3679    1.8458   -0.5881 N   0  0  0  0  0
    3.9325    2.9732   -1.3605 C   0  0  0  0  0
    5.4336    3.2199   -1.0038 C   0  0  0  0  0
    6.0363    4.3540   -1.8161 C   0  0  0  0  0
    6.1415    4.2225   -3.2136 C   0  0  0  0  0
    6.6617    5.2504   -3.9971 C   0  0  0  0  0
    7.0925    6.4293   -3.3979 C   0  0  0  0  0
    7.0165    6.5730   -2.0142 C   0  0  0  0  0
    6.4961    5.5418   -1.2128 C   0  0  0  0  0
    6.4690    5.6979    0.3000 C   0  0  0  0  0
    5.4643    4.7050    0.9363 C   0  0  0  0  0
    5.6125    3.3239    0.4611 N   0  0  0  0  0
    7.8649    5.6250    0.9174 C   0  0  0  0  0
    8.4291    6.7612    1.5206 C   0  0  0  0  0
    9.7126    6.7141    2.0721 C   0  0  0  0  0
   10.4506    5.5338    2.0287 C   0  0  0  0  0
    9.9082    4.3995    1.4313 C   0  0  0  0  0
    8.6281    4.4472    0.8770 C   0  0  0  0  0
    0.4704    0.0789   -0.6552 H   0  0  0  0  0
    1.5093    0.3953    0.7451 H   0  0  0  0  0
    2.1130   -0.5795   -0.6108 H   0  0  0  0  0
    1.3419    2.3854   -0.7832 H   0  0  0  0  0
    1.9725    1.3943   -2.1141 H   0  0  0  0  0
    3.9584    1.0243   -0.7282 H   0  0  0  0  0
    3.3499    3.8806   -1.1570 H   0  0  0  0  0
    3.8462    2.7593   -2.4327 H   0  0  0  0  0
    5.9861    2.3128   -1.2870 H   0  0  0  0  0
    5.8232    3.3039   -3.7014 H   0  0  0  0  0
    6.7357    5.1292   -5.0736 H   0  0  0  0  0
    7.5028    7.2314   -4.0058 H   0  0  0  0  0
    7.3804    7.4898   -1.5554 H   0  0  0  0  0
    6.0611    6.6987    0.5059 H   0  0  0  0  0
    5.5723    4.7168    2.0278 H   0  0  0  0  0
    4.4404    5.0441    0.7262 H   0  0  0  0  0
    4.8764    2.7500    0.8839 H   0  0  0  0  0
    7.8749    7.6960    1.5616 H   0  0  0  0  0
   10.1377    7.6015    2.5334 H   0  0  0  0  0
   11.4481    5.4970    2.4568 H   0  0  0  0  0
   10.4794    3.4766    1.3898 H   0  0  0  0  0
    8.2308    3.5507    0.4057 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL6603

>  <PubChem CID>
13457441

>  <Formula>
C18H22N2

>  <Molecular Weight>
266.388000

>  <IUPAC Name>
N-[(4-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]ethanamine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCNCC1C2=CC=CC=C2C(CN1)C3=CC=CC=C3

>  <Isomeric SMILES>
CCNCC1C2=CC=CC=C2C(CN1)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H22N2/c1-2-19-13-18-16-11-7-6-10-15(16)17(12-20-18)14-8-4-3-5-9-14/h3-11,17-20H,2,12-13H2,1H3

>  <InChI Key>
HSNLDJSGPCJLBB-UHFFFAOYSA-N

