
 CHEMBL192439

 66 70  0  0  0  0  0  0  0  0999 V2000
    5.4631   -0.6215    1.6782 C   0  0  0  0  0
    4.3055    0.0585    1.2086 O   0  0  0  0  0
    4.5331    1.1683    0.4404 C   0  0  0  0  0
    3.4704    2.0751    0.3801 C   0  0  0  0  0
    3.5513    3.2735   -0.3502 C   0  0  0  0  0
    4.7213    3.5065   -1.0895 C   0  0  0  0  0
    4.8450    4.7569   -1.9109 C   0  0  0  0  0
    3.4779    5.1107   -2.4613 C   0  0  0  0  0
    2.4439    5.2814   -1.3462 C   0  0  0  0  0
    2.4794    4.1840   -0.3349 N   0  0  0  0  0
    2.1462    4.6563    1.0268 C   0  0  0  0  0
    3.0977    5.7964    1.4804 C   0  0  0  0  0
    3.3957    6.8379    0.4656 N   0  0  0  0  0
    2.4886    6.7029   -0.6911 C   0  0  0  0  0
    3.3397    8.2003    1.0151 C   0  0  0  0  0
    4.4064    8.4673    2.0870 C   0  0  0  0  0
    4.2954    9.9045    2.6129 C   0  0  0  0  0
    5.2391   10.1787    3.7822 C   0  0  0  0  0
    6.6315   10.0929    3.3997 N   0  0  0  0  0
    7.3105   11.1682    2.8654 C   0  0  0  0  0
    6.8119   12.2775    2.7117 O   0  0  0  0  0
    8.7344   10.9276    2.5037 C   0  0  0  0  0
    9.6314   12.0001    2.5832 C   0  0  0  0  0
   10.9877   11.8278    2.2622 C   0  0  0  0  0
   11.9001   12.8917    2.3466 C   0  0  0  0  0
   13.2456   12.7048    2.0256 C   0  0  0  0  0
   13.6961   11.4532    1.6163 C   0  0  0  0  0
   12.8021   10.3853    1.5255 C   0  0  0  0  0
   11.4455   10.5563    1.8446 C   0  0  0  0  0
   10.5336    9.4932    1.7505 C   0  0  0  0  0
    9.1860    9.6761    2.0725 C   0  0  0  0  0
    5.7887    2.5963   -1.0388 C   0  0  0  0  0
    5.6955    1.4314   -0.2761 C   0  0  0  0  0
    5.1356   -1.3788    2.3971 H   0  0  0  0  0
    6.1404    0.0632    2.2003 H   0  0  0  0  0
    5.9765   -1.1392    0.8621 H   0  0  0  0  0
    2.5547    1.8309    0.9126 H   0  0  0  0  0
    5.2551    5.5645   -1.2957 H   0  0  0  0  0
    5.5324    4.5961   -2.7498 H   0  0  0  0  0
    3.5397    6.0139   -3.0792 H   0  0  0  0  0
    3.1424    4.3055   -3.1305 H   0  0  0  0  0
    1.4594    5.2150   -1.8297 H   0  0  0  0  0
    1.1151    5.0333    1.0121 H   0  0  0  0  0
    2.1503    3.8560    1.7753 H   0  0  0  0  0
    2.6545    6.2323    2.3844 H   0  0  0  0  0
    4.0574    5.3583    1.7812 H   0  0  0  0  0
    1.4674    6.9592   -0.3732 H   0  0  0  0  0
    2.7559    7.4390   -1.4596 H   0  0  0  0  0
    2.3415    8.4046    1.4242 H   0  0  0  0  0
    3.5023    8.9191    0.2014 H   0  0  0  0  0
    5.4033    8.3008    1.6612 H   0  0  0  0  0
    4.2926    7.7724    2.9266 H   0  0  0  0  0
    3.2681   10.0855    2.9522 H   0  0  0  0  0
    4.4937   10.6095    1.7965 H   0  0  0  0  0
    5.0754    9.4561    4.5889 H   0  0  0  0  0
    5.0430   11.1789    4.1841 H   0  0  0  0  0
    7.1217    9.2306    3.5905 H   0  0  0  0  0
    9.2653   12.9745    2.9033 H   0  0  0  0  0
   11.5670   13.8781    2.6631 H   0  0  0  0  0
   13.9405   13.5378    2.0944 H   0  0  0  0  0
   14.7435   11.3074    1.3652 H   0  0  0  0  0
   13.1738    9.4159    1.2011 H   0  0  0  0  0
   10.8667    8.5132    1.4145 H   0  0  0  0  0
    8.5024    8.8406    1.9529 H   0  0  0  0  0
    6.6965    2.7887   -1.6057 H   0  0  0  0  0
    6.5330    0.7431   -0.2811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  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 14  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 31  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL192439

>  <PubChem CID>
11212939

>  <Formula>
C28H33N3O2

>  <Molecular Weight>
443.591000

>  <IUPAC Name>
N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide

>  <XlogP>
5.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(CCC3N2CCN(C3)CCCCNC(=O)C4=CC5=CC=CC=C5C=C4)C=C1

>  <Isomeric SMILES>
COC1=CC2=C(CC[C@@H]3N2CCN(C3)CCCCNC(=O)C4=CC5=CC=CC=C5C=C4)C=C1

>  <InChI Std. ID>
InChI=1S/C28H33N3O2/c1-33-26-13-11-22-10-12-25-20-30(16-17-31(25)27(22)19-26)15-5-4-14-29-28(32)24-9-8-21-6-2-3-7-23(21)18-24/h2-3,6-9,11,13,18-19,25H,4-5,10,12,14-17,20H2,1H3,(H,29,32)/t25-/m0/s1

>  <InChI Key>
FLDRISVQKHOVEE-VWLOTQADSA-N

