
 CHEMBL251300

 63 68  0  0  0  0  0  0  0  0999 V2000
    0.9989   -0.1720    0.0021 C   0  0  0  0  0
    2.3792   -0.0414    0.4547 N   0  0  0  0  0
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    6.2870    2.9610   -0.4091 N   0  0  0  0  0
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    9.0572    1.7505    1.7096 N   0  0  0  0  0
    9.7270    2.5756    2.5875 C   0  0  0  0  0
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   10.7709    4.6242    4.1233 C   0  0  0  0  0
    9.8050    4.9203    3.1538 C   0  0  0  0  0
    9.2716    3.8798    2.3697 C   0  0  0  0  0
    0.4012    0.6879    0.3271 H   0  0  0  0  0
    0.5162   -1.0480    0.4470 H   0  0  0  0  0
    0.9316   -0.2430   -1.0888 H   0  0  0  0  0
    2.6697    1.9550    1.0313 H   0  0  0  0  0
    2.3631    1.7526   -0.6869 H   0  0  0  0  0
    4.9185    0.9322    0.7447 H   0  0  0  0  0
    5.6868    0.4712   -1.6670 H   0  0  0  0  0
    4.1335    0.9856   -2.2363 H   0  0  0  0  0
    3.3586   -1.0912   -2.0720 H   0  0  0  0  0
    4.0462   -1.1684    0.8952 H   0  0  0  0  0
    1.8279   -2.5902   -0.6438 H   0  0  0  0  0
    2.2566   -2.7712    1.0699 H   0  0  0  0  0
    6.0083   -1.6692   -0.6614 H   0  0  0  0  0
    5.5971   -1.8972   -2.3697 H   0  0  0  0  0
    5.9516   -6.5866   -1.3496 H   0  0  0  0  0
    3.8488   -7.0472   -0.1963 H   0  0  0  0  0
    2.3493   -5.2081    0.4722 H   0  0  0  0  0
    8.5968   -4.6294   -2.8761 H   0  0  0  0  0
    7.2647   -5.7621   -3.1344 H   0  0  0  0  0
    8.0912   -5.6553   -1.5298 H   0  0  0  0  0
    6.0244    5.0178   -0.9221 H   0  0  0  0  0
    7.5597    4.2859   -1.3853 H   0  0  0  0  0
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    9.1886    0.7496    1.6555 H   0  0  0  0  0
   11.0272    1.2445    3.7128 H   0  0  0  0  0
   11.9522    3.1047    5.0807 H   0  0  0  0  0
   11.1837    5.4257    4.7309 H   0  0  0  0  0
    9.4709    5.9434    3.0123 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL251300

>  <PubChem CID>
44441930

>  <Formula>
C27H31N3O2

>  <Molecular Weight>
429.564000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCC5=C(C4)NC6=CC=CC=C56

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCC5=C(C4)NC6=CC=CC=C56

>  <InChI Std. ID>
InChI=1S/C27H31N3O2/c1-29-15-19(12-18-13-22-17(14-25(18)29)6-5-9-26(22)32-2)27(31)30-11-10-21-20-7-3-4-8-23(20)28-24(21)16-30/h3-9,18-19,25,28H,10-16H2,1-2H3/t18-,19-,25-/m1/s1

>  <InChI Key>
IJWFRTSKNOENFW-MPCDZSKCSA-N

