
 CHEMBL250724

 69 74  0  0  0  0  0  0  0  0999 V2000
    1.3751   -2.3595    2.6653 C   0  0  0  0  0
    2.5737   -1.9235    1.9613 N   0  0  0  0  0
    2.2987   -0.8229    1.0310 C   0  0  0  0  0
    3.6020   -0.1441    0.5660 C   0  0  0  0  0
    4.7328   -1.1587    0.3139 C   0  0  0  0  0
    4.1617   -2.5593    0.1065 C   0  0  0  0  0
    3.3835   -3.0178    1.3619 C   0  0  0  0  0
    2.6468   -4.3279    0.9909 C   0  0  0  0  0
    3.5369   -5.3519    0.3147 C   0  0  0  0  0
    4.7601   -4.9941   -0.2908 C   0  0  0  0  0
    5.2648   -3.5688   -0.2219 C   0  0  0  0  0
    5.5456   -5.9808   -0.9242 C   0  0  0  0  0
    5.0977   -7.3039   -0.9628 C   0  0  0  0  0
    3.8790   -7.6516   -0.3806 C   0  0  0  0  0
    3.1021   -6.6832    0.2498 C   0  0  0  0  0
    6.7324   -5.5474   -1.4576 O   0  0  0  0  0
    7.4641   -6.4644   -2.2593 C   0  0  0  0  0
    3.2835    0.6481   -0.7046 C   0  0  0  0  0
    3.4273    0.1238   -1.8137 O   0  0  0  0  0
    2.7307    1.9203   -0.5778 N   0  0  0  0  0
    3.0467    2.8354    0.5291 C   0  0  0  0  0
    4.2884    3.6873    0.1701 C   0  0  0  0  0
    4.0829    4.4212   -1.1044 N   0  0  0  0  0
    3.6670    3.5255   -2.2212 C   0  0  0  0  0
    2.4531    2.6530   -1.8263 C   0  0  0  0  0
    3.3437    5.6120   -1.0076 C   0  0  0  0  0
    2.2941    5.8120   -1.8356 N   0  0  0  0  0
    1.5855    6.9542   -1.7649 C   0  0  0  0  0
    0.5153    7.1518   -2.6283 C   0  0  0  0  0
   -0.2567    8.3172   -2.5907 C   0  0  0  0  0
    0.0403    9.3149   -1.6689 C   0  0  0  0  0
    1.1114    9.1453   -0.7949 C   0  0  0  0  0
    1.8865    7.9727   -0.8430 C   0  0  0  0  0
    2.9792    7.7746    0.0002 C   0  0  0  0  0
    3.7158    6.5968   -0.0951 C   0  0  0  0  0
    0.9229   -1.5218    3.2083 H   0  0  0  0  0
    1.6195   -3.1138    3.4212 H   0  0  0  0  0
    0.6168   -2.7669    1.9880 H   0  0  0  0  0
    1.6844   -0.0581    1.5248 H   0  0  0  0  0
    1.7048   -1.1835    0.1798 H   0  0  0  0  0
    3.9781    0.5204    1.3463 H   0  0  0  0  0
    5.3957   -1.1715    1.1904 H   0  0  0  0  0
    5.3615   -0.8610   -0.5335 H   0  0  0  0  0
    3.4744   -2.5252   -0.7524 H   0  0  0  0  0
    4.1185   -3.2763    2.1382 H   0  0  0  0  0
    1.8129   -4.1087    0.3116 H   0  0  0  0  0
    2.2325   -4.7831    1.8987 H   0  0  0  0  0
    6.0565   -3.5246    0.5370 H   0  0  0  0  0
    5.7090   -3.2842   -1.1839 H   0  0  0  0  0
    5.6771   -8.0899   -1.4343 H   0  0  0  0  0
    3.5359   -8.6824   -0.4173 H   0  0  0  0  0
    2.1531   -6.9723    0.6963 H   0  0  0  0  0
    8.3171   -5.9278   -2.6859 H   0  0  0  0  0
    6.8592   -6.8391   -3.0919 H   0  0  0  0  0
    7.8575   -7.2862   -1.6526 H   0  0  0  0  0
    3.2132    2.3051    1.4661 H   0  0  0  0  0
    2.1732    3.4807    0.6807 H   0  0  0  0  0
    4.5449    4.3471    1.0045 H   0  0  0  0  0
    5.1512    3.0223    0.0337 H   0  0  0  0  0
    3.4678    4.0831   -3.1445 H   0  0  0  0  0
    4.5172    2.8688   -2.4471 H   0  0  0  0  0
    1.5632    3.2668   -1.6492 H   0  0  0  0  0
    2.2097    1.9598   -2.6382 H   0  0  0  0  0
    0.2781    6.3776   -3.3538 H   0  0  0  0  0
   -1.0850    8.4411   -3.2835 H   0  0  0  0  0
   -0.5565   10.2229   -1.6335 H   0  0  0  0  0
    1.3427    9.9313   -0.0801 H   0  0  0  0  0
    3.2756    8.5334    0.7186 H   0  0  0  0  0
    4.5943    6.4736    0.5286 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
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 18 20  1  0  0  0
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 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  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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 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 64  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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 34 35  2  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250724

>  <PubChem CID>
44441879

>  <Formula>
C29H34N4O2

>  <Molecular Weight>
470.617000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC6=CC=CC=C6C=C5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC6=CC=CC=C6C=C5

>  <InChI Std. ID>
InChI=1S/C29H34N4O2/c1-31-19-23(16-22-17-24-21(18-26(22)31)7-5-9-27(24)35-2)29(34)33-14-12-32(13-15-33)28-11-10-20-6-3-4-8-25(20)30-28/h3-11,22-23,26H,12-19H2,1-2H3/t22-,23-,26-/m1/s1

>  <InChI Key>
LVHUMTFXKYMKOO-JQYIIUTOSA-N

