
 CHEMBL137781

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.7385   -1.0099    3.2208 C   0  0  0  0  0
    1.8411   -0.5478    2.0890 C   0  0  0  0  0
    2.1309    0.8905    1.6197 C   0  0  0  0  0
    2.3611    0.3535    0.2008 C   0  0  0  0  0
    2.3053   -0.9870    0.7823 N   0  0  0  0  0
    2.2638   -2.1752    0.0956 C   0  0  0  0  0
    2.7008   -2.2541   -1.0557 O   0  0  0  0  0
    1.5471   -3.3429    0.7792 C   0  0  0  0  0
    2.1673   -4.6736    0.3140 C   0  0  0  0  0
    1.3150   -5.8280    0.6745 N   0  0  0  0  0
    0.0177   -5.7516   -0.0728 C   0  0  0  0  0
   -0.9745   -6.8707    0.4292 C   0  0  0  0  0
   -2.3429   -6.6588   -0.1216 C   0  0  0  0  0
   -3.4148   -7.4940   -0.3380 C   0  0  0  0  0
   -4.4363   -6.7299   -0.8616 N   0  0  0  0  0
   -4.0382   -5.4162   -0.9853 C   0  0  0  0  0
   -4.6945   -4.2762   -1.4540 C   0  0  0  0  0
   -3.9646   -3.0770   -1.4473 C   0  0  0  0  0
   -2.6392   -3.0220   -0.9927 C   0  0  0  0  0
   -1.9970   -4.1731   -0.5191 C   0  0  0  0  0
   -2.7317   -5.3652   -0.5288 C   0  0  0  0  0
   -0.6037   -4.3188   -0.0353 C   0  0  0  0  0
    0.0865   -3.2520    0.4050 C   0  0  0  0  0
    2.0365   -7.0698    0.3814 C   0  0  0  0  0
    1.2282    0.6112   -0.7787 C   0  0  0  0  0
    2.5777   -2.0652    3.4570 H   0  0  0  0  0
    2.5259   -0.4383    4.1306 H   0  0  0  0  0
    3.8002   -0.8758    2.9844 H   0  0  0  0  0
    0.7777   -0.7531    2.2516 H   0  0  0  0  0
    3.0225    1.3547    2.0579 H   0  0  0  0  0
    1.2935    1.5862    1.7361 H   0  0  0  0  0
    3.3493    0.5890   -0.2091 H   0  0  0  0  0
    1.6353   -3.2670    1.8657 H   0  0  0  0  0
    3.1466   -4.7674    0.8030 H   0  0  0  0  0
    2.3615   -4.6775   -0.7676 H   0  0  0  0  0
    0.2184   -5.9491   -1.1384 H   0  0  0  0  0
   -1.0297   -6.8558    1.5252 H   0  0  0  0  0
   -0.6182   -7.8606    0.1234 H   0  0  0  0  0
   -3.5499   -8.5532   -0.1677 H   0  0  0  0  0
   -5.3486   -7.0789   -1.1199 H   0  0  0  0  0
   -5.7168   -4.3088   -1.8141 H   0  0  0  0  0
   -4.4367   -2.1675   -1.8137 H   0  0  0  0  0
   -2.1115   -2.0736   -1.0336 H   0  0  0  0  0
   -0.3766   -2.2726    0.4738 H   0  0  0  0  0
    3.0019   -7.0844    0.9005 H   0  0  0  0  0
    2.2242   -7.1979   -0.6906 H   0  0  0  0  0
    1.4915   -7.9443    0.7489 H   0  0  0  0  0
    0.2549    0.3192   -0.3680 H   0  0  0  0  0
    1.3802    0.0600   -1.7122 H   0  0  0  0  0
    1.1777    1.6756   -1.0300 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
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 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
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 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
 22 23  2  0  0  0
 23 44  1  0  0  0
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 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137781

>  <PubChem CID>
10947658

>  <Formula>
C21H25N3O

>  <Molecular Weight>
335.451000

>  <IUPAC Name>
[(2R,4S)-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-MUIJYRPGSA-N

