
 CHEMBL6482

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.0611    0.2620    1.2674 C   0  0  0  0  0
    3.4488    0.6536    1.7479 C   0  0  0  0  0
    4.0403    1.7848    0.9029 C   0  0  0  0  0
    5.4662    2.1172    1.3622 C   0  0  0  0  0
    6.0830    3.2472    0.6459 N   0  0  0  0  0
    6.2280    2.9907   -0.7976 C   0  0  0  0  0
    7.0187    4.1018   -1.5238 C   0  0  0  0  0
    8.3539    4.3819   -0.9733 N   0  0  0  0  0
    9.3123    3.3046   -1.2689 C   0  0  0  0  0
   10.7573    3.6492   -0.8216 C   0  0  0  0  0
   10.7906    4.2724    0.5677 C   0  0  0  0  0
   12.0099    4.3665    1.2601 C   0  0  0  0  0
   12.0696    4.9626    2.5181 C   0  0  0  0  0
   10.9151    5.4803    3.0957 C   0  0  0  0  0
    9.6973    5.3904    2.4216 C   0  0  0  0  0
    9.6146    4.7765    1.1587 C   0  0  0  0  0
    8.2512    4.6230    0.4875 C   0  0  0  0  0
    7.4082    3.5408    1.2441 C   0  0  0  0  0
   11.4976    4.4869   -1.8619 C   0  0  0  0  0
   11.0581    5.7727   -2.2177 C   0  0  0  0  0
   11.7415    6.5221   -3.1756 C   0  0  0  0  0
   12.8786    6.0028   -3.7878 C   0  0  0  0  0
   13.3335    4.7322   -3.4412 C   0  0  0  0  0
   12.6488    3.9789   -2.4857 C   0  0  0  0  0
    1.6622   -0.5484    1.8843 H   0  0  0  0  0
    2.0900   -0.0846    0.2296 H   0  0  0  0  0
    1.3712    1.1093    1.3284 H   0  0  0  0  0
    4.1034   -0.2253    1.7024 H   0  0  0  0  0
    3.3943    0.9626    2.7987 H   0  0  0  0  0
    3.4057    2.6756    0.9817 H   0  0  0  0  0
    4.0394    1.4718   -0.1467 H   0  0  0  0  0
    6.0928    1.2194    1.2714 H   0  0  0  0  0
    5.4209    2.3665    2.4309 H   0  0  0  0  0
    5.2388    2.9470   -1.2662 H   0  0  0  0  0
    6.7134    2.0221   -0.9718 H   0  0  0  0  0
    6.4335    5.0304   -1.4848 H   0  0  0  0  0
    7.0982    3.8545   -2.5896 H   0  0  0  0  0
    9.3138    3.0874   -2.3446 H   0  0  0  0  0
    9.0099    2.3756   -0.7695 H   0  0  0  0  0
   11.2763    2.6826   -0.7376 H   0  0  0  0  0
   12.9237    3.9848    0.8107 H   0  0  0  0  0
   13.0183    5.0322    3.0407 H   0  0  0  0  0
   10.9618    5.9556    4.0722 H   0  0  0  0  0
    8.8043    5.7997    2.8911 H   0  0  0  0  0
    7.7359    5.5887    0.5984 H   0  0  0  0  0
    7.9976    2.6154    1.3157 H   0  0  0  0  0
    7.2462    3.8857    2.2738 H   0  0  0  0  0
   10.1760    6.2006   -1.7463 H   0  0  0  0  0
   11.3839    7.5140   -3.4399 H   0  0  0  0  0
   13.4111    6.5885   -4.5318 H   0  0  0  0  0
   14.2240    4.3277   -3.9150 H   0  0  0  0  0
   13.0233    2.9901   -2.2295 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  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 18  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL6482

>  <PubChem CID>
13457908

>  <Formula>
C22H28N2

>  <Molecular Weight>
320.480000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCCN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H28N2/c1-2-3-13-23-14-15-24-16-21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22(24)17-23/h4-12,21-22H,2-3,13-17H2,1H3

>  <InChI Key>
BKFAIRPZGSVHAL-UHFFFAOYSA-N

