
 CHEMBL138989

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.6984   -1.0731    3.4210 C   0  0  0  0  0
    1.9516   -0.5685    2.2011 C   0  0  0  0  0
    2.4005    0.8314    1.7428 C   0  0  0  0  0
    2.8149    0.2348    0.3911 C   0  0  0  0  0
    2.4900   -1.0733    0.9498 N   0  0  0  0  0
    2.4518   -2.2753    0.2908 C   0  0  0  0  0
    2.9919   -2.4087   -0.8099 O   0  0  0  0  0
    1.6334   -3.3974    0.9387 C   0  0  0  0  0
    2.2282   -4.7604    0.5344 C   0  0  0  0  0
    1.3118   -5.8746    0.8580 N   0  0  0  0  0
    0.0687   -5.7609    0.0286 C   0  0  0  0  0
   -0.9828   -6.8527    0.4627 C   0  0  0  0  0
   -2.3092   -6.5997   -0.1652 C   0  0  0  0  0
   -3.3880   -7.4049   -0.4491 C   0  0  0  0  0
   -4.3599   -6.6093   -1.0175 N   0  0  0  0  0
   -3.9227   -5.3049   -1.1019 C   0  0  0  0  0
   -4.5276   -4.1432   -1.5853 C   0  0  0  0  0
   -3.7703   -2.9632   -1.5248 C   0  0  0  0  0
   -2.4665   -2.9480   -1.0086 C   0  0  0  0  0
   -1.8740   -4.1210   -0.5224 C   0  0  0  0  0
   -2.6393   -5.2929   -0.5812 C   0  0  0  0  0
   -0.5078   -4.3080    0.0239 C   0  0  0  0  0
    0.2009   -3.2583    0.4819 C   0  0  0  0  0
    2.0037   -7.1466    0.6301 C   0  0  0  0  0
    1.9225    0.6098   -0.7789 C   0  0  0  0  0
    2.4179   -2.0996    3.6691 H   0  0  0  0  0
    2.4595   -0.4546    4.2929 H   0  0  0  0  0
    3.7844   -1.0438    3.2795 H   0  0  0  0  0
    0.8640   -0.6798    2.2689 H   0  0  0  0  0
    3.2377    1.2634    2.3042 H   0  0  0  0  0
    1.5970    1.5754    1.7067 H   0  0  0  0  0
    3.8831    0.3368    0.1705 H   0  0  0  0  0
    1.6601   -3.3091    2.0275 H   0  0  0  0  0
    3.1712   -4.8818    1.0851 H   0  0  0  0  0
    2.4883   -4.7911   -0.5327 H   0  0  0  0  0
    0.3318   -5.9664   -1.0216 H   0  0  0  0  0
   -1.1024   -6.8435    1.5536 H   0  0  0  0  0
   -0.6373   -7.8508    0.1706 H   0  0  0  0  0
   -3.5592   -8.4621   -0.2973 H   0  0  0  0  0
   -5.2659   -6.9316   -1.3273 H   0  0  0  0  0
   -5.5322   -4.1452   -1.9935 H   0  0  0  0  0
   -4.2027   -2.0368   -1.8974 H   0  0  0  0  0
   -1.9162   -2.0117   -1.0096 H   0  0  0  0  0
   -0.2272   -2.2618    0.5169 H   0  0  0  0  0
    2.9352   -7.1862    1.2072 H   0  0  0  0  0
    2.2507   -7.3016   -0.4264 H   0  0  0  0  0
    1.4063   -7.9942    0.9789 H   0  0  0  0  0
    0.8624    0.4421   -0.5573 H   0  0  0  0  0
    2.1775    0.0301   -1.6717 H   0  0  0  0  0
    2.0479    1.6684   -1.0290 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 12 38  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL138989

>  <PubChem CID>
11121216

>  <Formula>
C21H25N3O

>  <Molecular Weight>
335.451000

>  <IUPAC Name>
[(2R,4R)-2,4-dimethylazetidin-1-yl]-[(9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]methanone

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CC(N1C(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C)C

>  <Isomeric SMILES>
C[C@@H]1C[C@H](N1C(=O)[C@H]2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C)C

>  <InChI Std. ID>
InChI=1S/C21H25N3O/c1-12-7-13(2)24(12)21(25)15-8-17-16-5-4-6-18-20(16)14(10-22-18)9-19(17)23(3)11-15/h4-6,8,10,12-13,15,19,22H,7,9,11H2,1-3H3/t12-,13-,15-,19?/m1/s1

>  <InChI Key>
DUKNIHFTDAXJON-RCZCSUKSSA-N

