
 CHEMBL404992

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.1356    1.9815   -2.8398 C   0  0  0  0  0
    2.4325    2.5511   -1.6166 C   0  0  0  0  0
    3.0827    2.1315   -0.2902 C   0  0  0  0  0
    4.4749    2.5657   -0.1239 N   0  0  0  0  0
    5.0639    2.0245    1.1094 C   0  0  0  0  0
    6.5486    2.4288    1.3101 C   0  0  0  0  0
    6.9225    3.7181    0.7112 N   0  0  0  0  0
    8.1212    4.2950    1.3199 C   0  0  0  0  0
    8.6349    5.5313    0.5385 C   0  0  0  0  0
    7.5024    6.4943    0.2087 C   0  0  0  0  0
    7.8078    7.8186   -0.1535 C   0  0  0  0  0
    6.7950    8.7296   -0.4450 C   0  0  0  0  0
    5.4660    8.3304   -0.3720 C   0  0  0  0  0
    5.1492    7.0190   -0.0135 C   0  0  0  0  0
    6.1559    6.0735    0.2633 C   0  0  0  0  0
    5.7849    4.6548    0.6983 C   0  0  0  0  0
    4.6299    4.0409   -0.1747 C   0  0  0  0  0
    9.4655    5.1505   -0.6849 C   0  0  0  0  0
   10.8081    5.5559   -0.7758 C   0  0  0  0  0
   11.5840    5.2131   -1.8844 C   0  0  0  0  0
   11.0321    4.4602   -2.9189 C   0  0  0  0  0
    9.7009    4.0558   -2.8466 C   0  0  0  0  0
    8.9237    4.4023   -1.7417 C   0  0  0  0  0
    2.5979    2.2703   -3.7481 H   0  0  0  0  0
    3.1667    0.8879   -2.7988 H   0  0  0  0  0
    4.1606    2.3541   -2.9243 H   0  0  0  0  0
    1.3938    2.1993   -1.6162 H   0  0  0  0  0
    2.3862    3.6426   -1.6982 H   0  0  0  0  0
    3.0412    1.0357   -0.2330 H   0  0  0  0  0
    2.4676    2.5106    0.5364 H   0  0  0  0  0
    5.0070    0.9287    1.1070 H   0  0  0  0  0
    4.4857    2.3747    1.9757 H   0  0  0  0  0
    7.1863    1.6583    0.8594 H   0  0  0  0  0
    6.7492    2.4233    2.3891 H   0  0  0  0  0
    8.9210    3.5450    1.3743 H   0  0  0  0  0
    7.8966    4.5929    2.3540 H   0  0  0  0  0
    9.2957    6.0609    1.2407 H   0  0  0  0  0
    8.8445    8.1433   -0.2126 H   0  0  0  0  0
    7.0448    9.7485   -0.7261 H   0  0  0  0  0
    4.6730    9.0406   -0.5921 H   0  0  0  0  0
    4.0982    6.7484    0.0497 H   0  0  0  0  0
    5.4141    4.7525    1.7305 H   0  0  0  0  0
    3.6955    4.5205    0.1439 H   0  0  0  0  0
    4.7922    4.3082   -1.2257 H   0  0  0  0  0
   11.2608    6.1437    0.0190 H   0  0  0  0  0
   12.6209    5.5334   -1.9422 H   0  0  0  0  0
   11.6351    4.1906   -3.7805 H   0  0  0  0  0
    9.2637    3.4703   -3.6508 H   0  0  0  0  0
    7.8844    4.0794   -1.7120 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL404992

>  <PubChem CID>
13457903

>  <Formula>
C21H26N2

>  <Molecular Weight>
306.453000

>  <IUPAC Name>
7-phenyl-2-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H26N2/c1-2-12-22-13-14-23-15-20(17-8-4-3-5-9-17)18-10-6-7-11-19(18)21(23)16-22/h3-11,20-21H,2,12-16H2,1H3

>  <InChI Key>
ROSKSLIDABRGDY-UHFFFAOYSA-N

