
 CHEMBL193300

 75 80  0  0  0  0  0  0  0  0999 V2000
    1.4890    0.5979   -3.7896 C   0  0  0  0  0
    2.8877    0.6605   -4.0432 O   0  0  0  0  0
    3.5354    1.7434   -3.5175 C   0  0  0  0  0
    4.8942    1.5721   -3.2764 C   0  0  0  0  0
    5.6770    2.6121   -2.7352 C   0  0  0  0  0
    5.0992    3.8576   -2.4041 C   0  0  0  0  0
    3.7368    4.0168   -2.7148 C   0  0  0  0  0
    2.9617    2.9788   -3.2552 C   0  0  0  0  0
    5.8743    4.9045   -1.8619 N   0  0  0  0  0
    5.1778    5.9194   -1.0380 C   0  0  0  0  0
    6.1108    7.0963   -0.6617 C   0  0  0  0  0
    7.3715    6.6679   -0.0184 N   0  0  0  0  0
    8.0549    5.7333   -0.9392 C   0  0  0  0  0
    7.1789    4.4928   -1.2797 C   0  0  0  0  0
    7.9269    3.5981   -2.2646 C   0  0  0  0  0
    7.1309    2.3228   -2.4714 C   0  0  0  0  0
    8.1941    7.8460    0.3350 C   0  0  0  0  0
    9.4987    7.4823    1.0902 C   0  0  0  0  0
   10.1926    8.6017    1.7655 N   0  0  0  0  0
   11.3369    8.0860    2.5244 C   0  0  0  0  0
   12.0046    9.1851    3.3445 C   0  0  0  0  0
   12.3439   10.4310    2.5201 C   0  0  0  0  0
   11.9600   10.2735    1.0486 C   0  0  0  0  0
   10.5540    9.6974    0.8536 C   0  0  0  0  0
   11.7415   11.6160    3.1209 N   0  0  0  0  0
   12.3412   12.8577    3.0636 C   0  0  0  0  0
   13.3753   13.0765    2.4444 O   0  0  0  0  0
   11.6641   13.9576    3.8097 C   0  0  0  0  0
   11.9234   15.2802    3.4296 C   0  0  0  0  0
   11.3451   16.3579    4.1246 C   0  0  0  0  0
   11.5990   17.6890    3.7533 C   0  0  0  0  0
   11.0206   18.7479    4.4563 C   0  0  0  0  0
   10.1834   18.4914    5.5370 C   0  0  0  0  0
    9.9221   17.1749    5.9206 C   0  0  0  0  0
   10.4955   16.0982    5.2239 C   0  0  0  0  0
   10.2518   14.7697    5.6052 C   0  0  0  0  0
   10.8348   13.7068    4.9083 C   0  0  0  0  0
    1.1318   -0.3788   -4.1305 H   0  0  0  0  0
    0.9466    1.3625   -4.3549 H   0  0  0  0  0
    1.2774    0.6760   -2.7173 H   0  0  0  0  0
    5.3513    0.6117   -3.5038 H   0  0  0  0  0
    3.2330    4.9641   -2.5601 H   0  0  0  0  0
    1.9195    3.1816   -3.4770 H   0  0  0  0  0
    4.7909    5.4495   -0.1246 H   0  0  0  0  0
    4.3375    6.3643   -1.5789 H   0  0  0  0  0
    6.3303    7.6742   -1.5704 H   0  0  0  0  0
    5.5582    7.7576    0.0171 H   0  0  0  0  0
    8.3399    6.2543   -1.8637 H   0  0  0  0  0
    8.9749    5.3620   -0.4746 H   0  0  0  0  0
    6.9937    3.9411   -0.3458 H   0  0  0  0  0
    8.9260    3.3472   -1.8902 H   0  0  0  0  0
    8.0583    4.1155   -3.2240 H   0  0  0  0  0
    7.2007    1.6925   -1.5760 H   0  0  0  0  0
    7.5650    1.7627   -3.3079 H   0  0  0  0  0
    7.5981    8.4933    0.9920 H   0  0  0  0  0
    8.4305    8.4276   -0.5646 H   0  0  0  0  0
   10.1956    6.9976    0.3951 H   0  0  0  0  0
    9.2354    6.7395    1.8549 H   0  0  0  0  0
   12.0708    7.6141    1.8578 H   0  0  0  0  0
   11.0004    7.3099    3.2251 H   0  0  0  0  0
   11.3639    9.4424    4.1992 H   0  0  0  0  0
   12.9286    8.7800    3.7777 H   0  0  0  0  0
   13.4313   10.5802    2.5609 H   0  0  0  0  0
   12.0422   11.2289    0.5164 H   0  0  0  0  0
   12.6799    9.5933    0.5732 H   0  0  0  0  0
    9.8177   10.4988    0.9927 H   0  0  0  0  0
   10.4821    9.3888   -0.1970 H   0  0  0  0  0
   10.7796   11.5436    3.4265 H   0  0  0  0  0
   12.5893   15.4712    2.5880 H   0  0  0  0  0
   12.2538   17.9103    2.9138 H   0  0  0  0  0
   11.2279   19.7728    4.1585 H   0  0  0  0  0
    9.7345   19.3160    6.0856 H   0  0  0  0  0
    9.2684   16.9957    6.7709 H   0  0  0  0  0
    9.6155   14.5526    6.4606 H   0  0  0  0  0
   10.6577   12.6952    5.2627 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL193300

>  <PubChem CID>
11454813

>  <Formula>
C31H38N4O2

>  <Molecular Weight>
498.671000

>  <IUPAC Name>
N-[1-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]piperidin-4-yl]naphthalene-2-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N3CCN(CC3CC2)CCN4CCC(CC4)NC(=O)C5=CC6=CC=CC=C6C=C5

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N3CCN(C[C@@H]3CC2)CCN4CCC(CC4)NC(=O)C5=CC6=CC=CC=C6C=C5

>  <InChI Std. ID>
InChI=1S/C31H38N4O2/c1-37-29-10-11-30-25(21-29)8-9-28-22-34(18-19-35(28)30)17-16-33-14-12-27(13-15-33)32-31(36)26-7-6-23-4-2-3-5-24(23)20-26/h2-7,10-11,20-21,27-28H,8-9,12-19,22H2,1H3,(H,32,36)/t28-/m0/s1

>  <InChI Key>
DVXDATODDZJCOX-NDEPHWFRSA-N

