
 CHEMBL6574

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.3823   -0.5948   -0.3074 C   0  0  0  0  0
    2.8462   -0.2840    0.0610 C   0  0  0  0  0
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    3.6816    3.9159    0.6368 C   0  0  0  0  0
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    1.3528    4.4670    0.2898 C   0  0  0  0  0
    2.3735    3.4977    0.3261 C   0  0  0  0  0
    2.0431    2.0420   -0.0066 C   0  0  0  0  0
    0.9592    1.4529    0.9509 C   0  0  0  0  0
    0.4144    0.1312    0.5461 N   0  0  0  0  0
   -0.8792    0.2257   -0.1530 C   0  0  0  0  0
   -1.9850    0.8579    0.6674 C   0  0  0  0  0
   -2.7154    1.9383    0.1499 C   0  0  0  0  0
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   -4.0077    2.0727    2.1860 C   0  0  0  0  0
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    7.1145    2.8645   -0.5002 C   0  0  0  0  0
    7.9568    2.9650   -1.6096 C   0  0  0  0  0
    7.4285    3.2579   -2.8654 C   0  0  0  0  0
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    5.2121    3.3349   -1.9061 C   0  0  0  0  0
    1.2053   -1.6713   -0.1996 H   0  0  0  0  0
    1.2398   -0.3514   -1.3693 H   0  0  0  0  0
    3.5107   -0.9030   -0.5531 H   0  0  0  0  0
    3.0003   -0.5928    1.1045 H   0  0  0  0  0
    5.1414    0.7830    0.6562 H   0  0  0  0  0
    3.9617    1.3760    1.8232 H   0  0  0  0  0
    5.4520    3.1456    1.4822 H   0  0  0  0  0
    4.9464    5.5918    1.1728 H   0  0  0  0  0
    3.1119    7.2427    1.1575 H   0  0  0  0  0
    0.8106    6.5349    0.5637 H   0  0  0  0  0
    0.3369    4.1875    0.0175 H   0  0  0  0  0
    1.6001    2.0842   -1.0128 H   0  0  0  0  0
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    1.4111    1.3227    1.9444 H   0  0  0  0  0
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   -4.2708    3.3881    0.5010 H   0  0  0  0  0
   -4.7839    2.5494    2.7784 H   0  0  0  0  0
   -3.5235    0.6230    3.7037 H   0  0  0  0  0
   -1.7404   -0.4542    2.3677 H   0  0  0  0  0
    7.5486    2.6318    0.4696 H   0  0  0  0  0
    9.0263    2.8130   -1.4947 H   0  0  0  0  0
    8.0833    3.3402   -3.7289 H   0  0  0  0  0
    5.6370    3.6660   -3.9904 H   0  0  0  0  0
    4.1426    3.4703   -2.0507 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL6574

>  <PubChem CID>
13457918

>  <Formula>
C25H26N2

>  <Molecular Weight>
354.497000

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

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN2CC(C3=CC=CC=C3C2CN1CC4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN2CC(C3=CC=CC=C3C2CN1CC4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H26N2/c1-3-9-20(10-4-1)17-26-15-16-27-18-24(21-11-5-2-6-12-21)22-13-7-8-14-23(22)25(27)19-26/h1-14,24-25H,15-19H2

>  <InChI Key>
GYLOKBQKBMWTMJ-UHFFFAOYSA-N

