
 CHEMBL250521

 70 75  0  0  0  0  0  0  0  0999 V2000
    1.0181   -0.3049   -0.0216 C   0  0  0  0  0
    2.4135   -0.1267    0.3639 N   0  0  0  0  0
    2.8811    1.2197   -0.0165 C   0  0  0  0  0
    4.3983    1.2895   -0.1987 C   0  0  0  0  0
    4.7614    0.3977   -1.3902 C   0  0  0  0  0
    4.1427   -1.0128   -1.2763 C   0  0  0  0  0
    3.3420   -1.2304    0.0272 C   0  0  0  0  0
    2.6979   -2.6371    0.0039 C   0  0  0  0  0
    3.6461   -3.7456   -0.3840 C   0  0  0  0  0
    4.8430   -3.4857   -1.0745 C   0  0  0  0  0
    5.2628   -2.0681   -1.3833 C   0  0  0  0  0
    5.6844   -4.5593   -1.4343 C   0  0  0  0  0
    5.3161   -5.8715   -1.1247 C   0  0  0  0  0
    4.1139   -6.1259   -0.4671 C   0  0  0  0  0
    3.2833   -5.0706   -0.1016 C   0  0  0  0  0
    6.8704   -4.2244   -2.0385 O   0  0  0  0  0
    7.4347   -5.2088   -2.8972 C   0  0  0  0  0
    4.8707    2.7294   -0.4107 C   0  0  0  0  0
    4.0703    3.6273   -0.6720 O   0  0  0  0  0
    6.2383    2.9725   -0.3194 N   0  0  0  0  0
    6.7163    4.3627   -0.3489 C   0  0  0  0  0
    7.0813    4.8549    1.0694 C   0  0  0  0  0
    7.9936    3.9103    1.7703 N   0  0  0  0  0
    7.5834    2.4926    1.7029 C   0  0  0  0  0
    7.2218    2.0563    0.2699 C   0  0  0  0  0
    9.3598    4.2376    1.7674 C   0  0  0  0  0
   10.2896    3.4702    1.0429 C   0  0  0  0  0
   11.6481    3.7792    1.0261 C   0  0  0  0  0
   12.1185    4.8689    1.7446 C   0  0  0  0  0
   11.2415    5.6544    2.4997 C   0  0  0  0  0
   11.7449    6.7353    3.2427 C   0  0  0  0  0
   10.9049    7.5168    4.0325 C   0  0  0  0  0
    9.5513    7.2189    4.0973 C   0  0  0  0  0
    9.0386    6.1456    3.3632 C   0  0  0  0  0
    9.8544    5.3452    2.5286 C   0  0  0  0  0
    0.4184    0.5606    0.2845 H   0  0  0  0  0
    0.5710   -1.1647    0.4875 H   0  0  0  0  0
    0.9065   -0.4311   -1.1038 H   0  0  0  0  0
    2.5616    1.9269    0.7587 H   0  0  0  0  0
    2.4004    1.5419   -0.9516 H   0  0  0  0  0
    4.8574    0.9258    0.7279 H   0  0  0  0  0
    5.8465    0.3489   -1.5314 H   0  0  0  0  0
    4.3883    0.8617   -2.3145 H   0  0  0  0  0
    3.4600   -1.1515   -2.1273 H   0  0  0  0  0
    4.0719   -1.2503    0.8510 H   0  0  0  0  0
    1.8748   -2.6703   -0.7206 H   0  0  0  0  0
    2.2846   -2.8516    0.9981 H   0  0  0  0  0
    6.0734   -1.8130   -0.6869 H   0  0  0  0  0
    5.6735   -2.0205   -2.4000 H   0  0  0  0  0
    5.9541   -6.7150   -1.3649 H   0  0  0  0  0
    3.8289   -7.1478   -0.2307 H   0  0  0  0  0
    2.3481   -5.2845    0.4121 H   0  0  0  0  0
    8.2732   -4.7457   -3.4263 H   0  0  0  0  0
    6.7090   -5.5432   -3.6463 H   0  0  0  0  0
    7.8337   -6.0536   -2.3274 H   0  0  0  0  0
    5.9668    5.0286   -0.7885 H   0  0  0  0  0
    7.6017    4.3900   -0.9947 H   0  0  0  0  0
    7.4995    5.8657    1.0024 H   0  0  0  0  0
    6.1634    4.9281    1.6663 H   0  0  0  0  0
    8.3447    1.8286    2.1286 H   0  0  0  0  0
    6.6931    2.3808    2.3350 H   0  0  0  0  0
    8.0949    2.0781   -0.3888 H   0  0  0  0  0
    6.8744    1.0239    0.2893 H   0  0  0  0  0
    9.9774    2.6122    0.4608 H   0  0  0  0  0
   12.3376    3.1657    0.4524 H   0  0  0  0  0
   13.1830    5.0909    1.7229 H   0  0  0  0  0
   12.8069    6.9707    3.2196 H   0  0  0  0  0
   11.3113    8.3460    4.6049 H   0  0  0  0  0
    8.8908    7.8114    4.7243 H   0  0  0  0  0
    7.9793    5.9192    3.4607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
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 11 48  1  0  0  0
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 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
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 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
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 33 34  1  0  0  0
 33 69  1  0  0  0
 34 35  2  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250521

>  <PubChem CID>
44441876

>  <Formula>
C30H35N3O2

>  <Molecular Weight>
469.629000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-(4-naphthalen-1-ylpiperazin-1-yl)methanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC6=CC=CC=C65

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C30H35N3O2/c1-31-20-24(17-23-18-26-22(19-28(23)31)9-6-12-29(26)35-2)30(34)33-15-13-32(14-16-33)27-11-5-8-21-7-3-4-10-25(21)27/h3-12,23-24,28H,13-20H2,1-2H3/t23-,24-,28-/m1/s1

>  <InChI Key>
FABFUAOVAJIURP-PRVBGKCFSA-N

