
 CHEMBL371200

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.4664    0.0047    1.1700 C   0  0  0  0  0
    2.7413    0.0674    0.5416 O   0  0  0  0  0
    3.2205    1.3259    0.2659 C   0  0  0  0  0
    2.4008    2.4309    0.0502 C   0  0  0  0  0
    2.9721    3.6617   -0.2398 C   0  0  0  0  0
    4.3620    3.7941   -0.3091 C   0  0  0  0  0
    5.2314    2.7108   -0.0872 C   0  0  0  0  0
    4.6278    1.4527    0.1642 C   0  0  0  0  0
    5.4746    0.2241    0.4001 C   0  0  0  0  0
    6.8987    0.4064   -0.0821 C   0  0  0  0  0
    7.4289    1.7470    0.4128 C   0  0  0  0  0
    6.6325    2.8495   -0.1843 N   0  0  0  0  0
    7.2216    4.1806    0.0838 C   0  0  0  0  0
    8.7188    4.2286   -0.3035 C   0  0  0  0  0
    9.5312    3.1777    0.3428 N   0  0  0  0  0
    8.9279    1.8647    0.0166 C   0  0  0  0  0
   10.9365    3.2015   -0.0933 C   0  0  0  0  0
   11.6957    4.5001    0.2160 C   0  0  0  0  0
   11.6959    4.8661    1.7046 C   0  0  0  0  0
   12.4439    6.1722    1.9757 C   0  0  0  0  0
   11.8020    7.3068    1.3416 N   0  0  0  0  0
   10.7519    7.9767    1.9339 C   0  0  0  0  0
   10.3557    7.7567    3.0725 O   0  0  0  0  0
   10.1080    9.0348    1.1111 C   0  0  0  0  0
    9.5746   10.1550    1.7598 C   0  0  0  0  0
    8.9532   11.1796    1.0275 C   0  0  0  0  0
    8.4265   12.3156    1.6623 C   0  0  0  0  0
    7.8147   13.3277    0.9206 C   0  0  0  0  0
    7.7197   13.2161   -0.4635 C   0  0  0  0  0
    8.2351   12.0914   -1.1097 C   0  0  0  0  0
    8.8552   11.0654   -0.3792 C   0  0  0  0  0
    9.3737    9.9269   -1.0160 C   0  0  0  0  0
    9.9932    8.9151   -0.2778 C   0  0  0  0  0
    1.3126   -1.0251    1.5043 H   0  0  0  0  0
    0.6669    0.2449    0.4630 H   0  0  0  0  0
    1.4237    0.6525    2.0515 H   0  0  0  0  0
    1.3205    2.3578    0.0792 H   0  0  0  0  0
    2.3394    4.5258   -0.4228 H   0  0  0  0  0
    4.7383    4.7798   -0.5589 H   0  0  0  0  0
    5.4730    0.0060    1.4756 H   0  0  0  0  0
    5.0482   -0.6422   -0.1194 H   0  0  0  0  0
    7.5169   -0.4214    0.2833 H   0  0  0  0  0
    6.9249    0.3710   -1.1792 H   0  0  0  0  0
    7.3548    1.8026    1.5090 H   0  0  0  0  0
    7.1032    4.4316    1.1455 H   0  0  0  0  0
    6.7398    4.9628   -0.5097 H   0  0  0  0  0
    8.8031    4.1499   -1.3961 H   0  0  0  0  0
    9.0881    5.2198   -0.0179 H   0  0  0  0  0
    9.0317    1.6676   -1.0595 H   0  0  0  0  0
    9.4822    1.0785    0.5445 H   0  0  0  0  0
   11.0056    3.0124   -1.1730 H   0  0  0  0  0
   11.4716    2.3815    0.4036 H   0  0  0  0  0
   11.2828    5.3199   -0.3818 H   0  0  0  0  0
   12.7333    4.3769   -0.1189 H   0  0  0  0  0
   12.1755    4.0595    2.2729 H   0  0  0  0  0
   10.6679    4.9544    2.0749 H   0  0  0  0  0
   13.4682    6.1187    1.5919 H   0  0  0  0  0
   12.4951    6.3500    3.0552 H   0  0  0  0  0
   12.1381    7.5970    0.4347 H   0  0  0  0  0
    9.6512   10.2257    2.8438 H   0  0  0  0  0
    8.4896   12.4205    2.7434 H   0  0  0  0  0
    7.4120   14.2023    1.4253 H   0  0  0  0  0
    7.2428   14.0038   -1.0410 H   0  0  0  0  0
    8.1482   12.0231   -2.1920 H   0  0  0  0  0
    9.2901    9.8169   -2.0954 H   0  0  0  0  0
   10.3526    8.0317   -0.7970 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  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 33  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 31  1  0  0  0
 26 27  2  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
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  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>
CHEMBL371200

>  <PubChem CID>
11247757

>  <Formula>
C28H33N3O2

>  <Molecular Weight>
443.591000

>  <IUPAC Name>
N-[4-[(4aS)-7-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=CC=CC2=C1CCC3N2CCN(C3)CCCCNC(=O)C4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3N2CCN(C3)CCCCNC(=O)C4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C28H33N3O2/c1-33-27-10-6-9-26-25(27)14-13-24-20-30(17-18-31(24)26)16-5-4-15-29-28(32)23-12-11-21-7-2-3-8-22(21)19-23/h2-3,6-12,19,24H,4-5,13-18,20H2,1H3,(H,29,32)/t24-/m0/s1

>  <InChI Key>
DZPKRGYYFQWIFE-DEOSSOPVSA-N

