
 CHEMBL6445

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.8553   -0.3137   -0.1731 C   0  0  0  0  0
    2.3821   -0.1915    0.0001 C   0  0  0  0  0
    2.9070    1.1890   -0.1098 N   0  0  0  0  0
    3.9883    1.3882    0.8718 C   0  0  0  0  0
    4.6799    2.7671    0.7692 C   0  0  0  0  0
    3.6684    3.8931    0.6420 C   0  0  0  0  0
    4.0778    5.2217    0.8574 C   0  0  0  0  0
    3.1776    6.2760    0.7209 C   0  0  0  0  0
    1.8594    6.0175    0.3614 C   0  0  0  0  0
    1.4418    4.7041    0.1434 C   0  0  0  0  0
    2.3329    3.6235    0.2883 C   0  0  0  0  0
    1.8324    2.2039    0.0397 C   0  0  0  0  0
    0.7394    1.7763    1.0735 C   0  0  0  0  0
    0.1129    0.4600    0.8318 N   0  0  0  0  0
    5.7557    2.7869   -0.3133 C   0  0  0  0  0
    5.4287    2.7984   -1.6779 C   0  0  0  0  0
    6.4289    2.8077   -2.6512 C   0  0  0  0  0
    7.7705    2.7999   -2.2749 C   0  0  0  0  0
    8.1123    2.7824   -0.9245 C   0  0  0  0  0
    7.1131    2.7755    0.0502 C   0  0  0  0  0
    0.5637   -1.3662   -0.0877 H   0  0  0  0  0
    0.5681    0.0129   -1.1802 H   0  0  0  0  0
    2.8794   -0.8047   -0.7608 H   0  0  0  0  0
    2.6364   -0.6353    0.9731 H   0  0  0  0  0
    4.7433    0.5988    0.7565 H   0  0  0  0  0
    3.5803    1.2831    1.8873 H   0  0  0  0  0
    5.1797    2.9208    1.7374 H   0  0  0  0  0
    5.1116    5.4379    1.1191 H   0  0  0  0  0
    3.5086    7.2978    0.8833 H   0  0  0  0  0
    1.1576    6.8386    0.2428 H   0  0  0  0  0
    0.4096    4.5291   -0.1526 H   0  0  0  0  0
    1.3448    2.2509   -0.9458 H   0  0  0  0  0
   -0.0617    2.5237    1.1124 H   0  0  0  0  0
    1.1779    1.7583    2.0793 H   0  0  0  0  0
   -0.8449    0.5879    0.5080 H   0  0  0  0  0
    4.3868    2.7995   -1.9911 H   0  0  0  0  0
    6.1586    2.8195   -3.7037 H   0  0  0  0  0
    8.5481    2.8058   -3.0340 H   0  0  0  0  0
    9.1581    2.7732   -0.6300 H   0  0  0  0  0
    7.4025    2.7598    1.0981 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL6445

>  <PubChem CID>
13457898

>  <Formula>
C18H20N2

>  <Molecular Weight>
264.372000

>  <IUPAC Name>
7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN2CC(C3=CC=CC=C3C2CN1)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN2CC(C3=CC=CC=C3C2CN1)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C18H20N2/c1-2-6-14(7-3-1)17-13-20-11-10-19-12-18(20)16-9-5-4-8-15(16)17/h1-9,17-19H,10-13H2

>  <InChI Key>
IVDVHWNKPARSHK-UHFFFAOYSA-N

