
 CHEMBL6638

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.2475    7.1451    3.8999 C   0  0  0  0  0
    5.6359    7.0667    4.5153 C   0  0  0  0  0
    6.3849    5.7803    4.1639 C   0  0  0  0  0
    6.7112    5.6534    2.6733 C   0  0  0  0  0
    7.5132    4.3784    2.3995 C   0  0  0  0  0
    7.8633    4.1835    0.9166 C   0  0  0  0  0
    8.6445    5.2703    0.3028 N   0  0  0  0  0
    8.8755    4.9800   -1.1264 C   0  0  0  0  0
    9.7857    6.0213   -1.8140 C   0  0  0  0  0
   11.0885    6.2406   -1.1629 N   0  0  0  0  0
   12.0027    5.1015   -1.3488 C   0  0  0  0  0
   13.4222    5.3883   -0.7953 C   0  0  0  0  0
   13.3751    6.0359    0.5832 C   0  0  0  0  0
   14.5377    6.0934    1.3701 C   0  0  0  0  0
   14.5296    6.7440    2.6032 C   0  0  0  0  0
   13.3650    7.3524    3.0613 C   0  0  0  0  0
   12.2019    7.2943    2.2954 C   0  0  0  0  0
   12.1871    6.6285    1.0567 C   0  0  0  0  0
   10.8794    6.5198    0.2788 C   0  0  0  0  0
    9.9353    5.4917    0.9897 C   0  0  0  0  0
   14.2538    6.1709   -1.8110 C   0  0  0  0  0
   15.0755    5.4812   -2.7180 C   0  0  0  0  0
   15.8241    6.1736   -3.6718 C   0  0  0  0  0
   15.7641    7.5648   -3.7311 C   0  0  0  0  0
   14.9486    8.2625   -2.8439 C   0  0  0  0  0
   14.1925    7.5708   -1.8969 C   0  0  0  0  0
    3.7199    8.0281    4.2742 H   0  0  0  0  0
    3.6536    6.2617    4.1553 H   0  0  0  0  0
    4.2963    7.2267    2.8101 H   0  0  0  0  0
    5.5371    7.1228    5.6060 H   0  0  0  0  0
    6.2233    7.9386    4.2051 H   0  0  0  0  0
    5.7979    4.9133    4.4902 H   0  0  0  0  0
    7.3203    5.7613    4.7373 H   0  0  0  0  0
    7.2769    6.5353    2.3523 H   0  0  0  0  0
    5.7880    5.6254    2.0842 H   0  0  0  0  0
    6.9238    3.5115    2.7246 H   0  0  0  0  0
    8.4240    4.3682    3.0097 H   0  0  0  0  0
    6.9200    4.0754    0.3655 H   0  0  0  0  0
    8.3972    3.2293    0.8150 H   0  0  0  0  0
    7.9125    4.9731   -1.6517 H   0  0  0  0  0
    9.3150    3.9817   -1.2505 H   0  0  0  0  0
    9.2560    6.9827   -1.8453 H   0  0  0  0  0
    9.9353    5.7377   -2.8634 H   0  0  0  0  0
   12.0733    4.8483   -2.4149 H   0  0  0  0  0
   11.6106    4.2055   -0.8502 H   0  0  0  0  0
   13.9047    4.4099   -0.6533 H   0  0  0  0  0
   15.4625    5.6464    1.0115 H   0  0  0  0  0
   15.4369    6.7888    3.1994 H   0  0  0  0  0
   13.3613    7.8729    4.0152 H   0  0  0  0  0
   11.2991    7.7746    2.6685 H   0  0  0  0  0
   10.3997    7.5084    0.3287 H   0  0  0  0  0
   10.4608    4.5351    1.1153 H   0  0  0  0  0
    9.7340    5.8736    1.9973 H   0  0  0  0  0
   15.1316    4.3948   -2.6928 H   0  0  0  0  0
   16.4511    5.6283   -4.3707 H   0  0  0  0  0
   16.3471    8.1042   -4.4713 H   0  0  0  0  0
   14.8939    9.3468   -2.8892 H   0  0  0  0  0
   13.5486    8.1352   -1.2246 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL6638

>  <PubChem CID>
13457913

>  <Formula>
C24H32N2

>  <Molecular Weight>
348.534000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCCCCN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H32N2/c1-2-3-4-10-15-25-16-17-26-18-23(20-11-6-5-7-12-20)21-13-8-9-14-22(21)24(26)19-25/h5-9,11-14,23-24H,2-4,10,15-19H2,1H3

>  <InChI Key>
IXWSQWDWBZOAFH-UHFFFAOYSA-N

