
 CHEMBL343755

 50 54  0  0  0  0  0  0  0  0999 V2000
    3.7981   -2.2990    3.1794 C   0  0  0  0  0
    2.8717   -1.2456    2.6032 C   0  0  0  0  0
    3.5340    0.1213    2.3523 C   0  0  0  0  0
    3.4839   -0.1566    0.8423 C   0  0  0  0  0
    2.7063   -1.3473    1.1646 N   0  0  0  0  0
    2.1178   -2.2428    0.3141 C   0  0  0  0  0
    2.1851   -2.0979   -0.9077 O   0  0  0  0  0
    1.3778   -3.4268    0.9436 C   0  0  0  0  0
    2.0657   -4.7105    0.4469 C   0  0  0  0  0
    1.2514   -5.9152    0.7033 N   0  0  0  0  0
   -0.0302   -5.8364   -0.0727 C   0  0  0  0  0
   -0.9621   -7.0540    0.2921 C   0  0  0  0  0
   -2.3323   -6.8674   -0.2568 C   0  0  0  0  0
   -3.3464   -7.7401   -0.5762 C   0  0  0  0  0
   -4.4145   -6.9887   -1.0169 N   0  0  0  0  0
   -4.1026   -5.6466   -0.9829 C   0  0  0  0  0
   -4.8382   -4.5060   -1.3097 C   0  0  0  0  0
   -4.1892   -3.2710   -1.1600 C   0  0  0  0  0
   -2.8627   -3.1830   -0.7128 C   0  0  0  0  0
   -2.1365   -4.3359   -0.3857 C   0  0  0  0  0
   -2.7972   -5.5635   -0.5266 C   0  0  0  0  0
   -0.7276   -4.4430    0.0676 C   0  0  0  0  0
   -0.0781   -3.3705    0.5604 C   0  0  0  0  0
    2.0308   -7.1047    0.3450 C   0  0  0  0  0
    2.7148    0.8569    0.0186 C   0  0  0  0  0
    3.2990   -3.2686    3.2620 H   0  0  0  0  0
    4.1127   -2.0124    4.1888 H   0  0  0  0  0
    4.7006   -2.4322    2.5732 H   0  0  0  0  0
    1.9154   -1.1708    3.1326 H   0  0  0  0  0
    4.5463    0.2402    2.7537 H   0  0  0  0  0
    2.9315    0.9731    2.6881 H   0  0  0  0  0
    4.4566   -0.4163    0.4077 H   0  0  0  0  0
    1.4209   -3.3833    2.0353 H   0  0  0  0  0
    3.0257   -4.7941    0.9745 H   0  0  0  0  0
    2.3104   -4.6452   -0.6228 H   0  0  0  0  0
    0.2081   -5.9258   -1.1451 H   0  0  0  0  0
   -1.0316   -7.1571    1.3826 H   0  0  0  0  0
   -0.5448   -7.9852   -0.1075 H   0  0  0  0  0
   -3.4134   -8.8184   -0.5253 H   0  0  0  0  0
   -5.3032   -7.3632   -1.3179 H   0  0  0  0  0
   -5.8612   -4.5636   -1.6645 H   0  0  0  0  0
   -4.7262   -2.3572   -1.4065 H   0  0  0  0  0
   -2.4024   -2.2020   -0.6409 H   0  0  0  0  0
   -0.5726   -2.4131    0.6886 H   0  0  0  0  0
    2.9902   -7.1102    0.8753 H   0  0  0  0  0
    2.2363   -7.1575   -0.7303 H   0  0  0  0  0
    1.5212   -8.0231    0.6509 H   0  0  0  0  0
    1.7167    1.0472    0.4280 H   0  0  0  0  0
    2.5990    0.5195   -1.0163 H   0  0  0  0  0
    3.2531    1.8102   -0.0091 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
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343755

>  <PubChem CID>
10472143

>  <Formula>
C21H25N3O

>  <Molecular Weight>
335.451000

>  <IUPAC Name>
[(2S,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?/m0/s1

>  <InChI Key>
DUKNIHFTDAXJON-ORPLUIKVSA-N

