
 CHEMBL254499

 64 69  0  0  0  0  0  0  0  0999 V2000
    1.6187   -0.2414    1.4863 C   0  0  0  0  0
    3.0274   -0.0710    1.1317 N   0  0  0  0  0
    3.2103    1.2453    0.4867 C   0  0  0  0  0
    4.5205    1.3393   -0.3042 C   0  0  0  0  0
    4.4769    0.3580   -1.4888 C   0  0  0  0  0
    3.6269   -0.9069   -1.2051 C   0  0  0  0  0
    3.6220   -1.1947    0.3580 C   0  0  0  0  0
    3.1034   -2.6217    0.7728 C   0  0  0  0  0
    3.7027   -3.6742   -0.0893 C   0  0  0  0  0
    3.9309   -5.0133    0.0562 C   0  0  0  0  0
    4.4543   -5.5140   -1.1049 N   0  0  0  0  0
    4.5621   -4.5002   -2.0343 C   0  0  0  0  0
    4.9869   -4.4772   -3.3623 C   0  0  0  0  0
    4.9345   -3.2350   -4.0157 C   0  0  0  0  0
    4.5029   -2.0691   -3.3640 C   0  0  0  0  0
    4.1113   -2.0976   -2.0178 C   0  0  0  0  0
    4.1260   -3.3508   -1.3953 C   0  0  0  0  0
    3.6651   -6.0878    1.3409 Cl  0  0  0  0  0
    4.7409    2.7775   -0.7712 C   0  0  0  0  0
    3.7929    3.5629   -0.8424 O   0  0  0  0  0
    6.0200    3.1654   -1.1328 N   0  0  0  0  0
    7.2287    2.3285   -1.1431 C   0  0  0  0  0
    7.9129    2.3928   -2.5203 C   0  0  0  0  0
    8.2182    3.7936   -2.8889 N   0  0  0  0  0
    7.0350    4.6845   -2.8352 C   0  0  0  0  0
    6.2720    4.5661   -1.5035 C   0  0  0  0  0
    9.5183    4.2744   -2.7334 C   0  0  0  0  0
    9.8933    4.9283   -1.6152 C   0  0  0  0  0
   11.2426    5.3812   -1.4129 C   0  0  0  0  0
   12.1738    5.1602   -2.3444 C   0  0  0  0  0
   11.8079    4.4626   -3.6014 C   0  0  0  0  0
   12.6841    4.2847   -4.4450 O   0  0  0  0  0
   10.4796    4.0599   -3.7242 N   0  0  0  0  0
   10.0753    3.4264   -4.9716 C   0  0  0  0  0
    1.2406    0.6441    2.0120 H   0  0  0  0  0
    1.4831   -1.0762    2.1814 H   0  0  0  0  0
    0.9903   -0.4053    0.6032 H   0  0  0  0  0
    3.1896    2.0168    1.2674 H   0  0  0  0  0
    2.3705    1.4611   -0.1907 H   0  0  0  0  0
    5.3348    1.0794    0.3832 H   0  0  0  0  0
    5.5030    0.0677   -1.7415 H   0  0  0  0  0
    4.0852    0.8548   -2.3864 H   0  0  0  0  0
    2.5903   -0.7164   -1.5169 H   0  0  0  0  0
    4.6843   -1.2094    0.6523 H   0  0  0  0  0
    2.0156   -2.6859    0.6545 H   0  0  0  0  0
    3.3433   -2.8086    1.8259 H   0  0  0  0  0
    4.6974   -6.4813   -1.2592 H   0  0  0  0  0
    5.3216   -5.3712   -3.8769 H   0  0  0  0  0
    5.2352   -3.1772   -5.0610 H   0  0  0  0  0
    4.4746   -1.1373   -3.9232 H   0  0  0  0  0
    7.0195    1.2919   -0.8862 H   0  0  0  0  0
    7.8966    2.7220   -0.3676 H   0  0  0  0  0
    8.8232    1.7817   -2.5108 H   0  0  0  0  0
    7.2466    1.9713   -3.2837 H   0  0  0  0  0
    7.3228    5.7275   -3.0112 H   0  0  0  0  0
    6.3654    4.3978   -3.6548 H   0  0  0  0  0
    6.8605    5.0027   -0.6883 H   0  0  0  0  0
    5.3415    5.1382   -1.5660 H   0  0  0  0  0
    9.1944    5.1073   -0.8070 H   0  0  0  0  0
   11.4878    5.8888   -0.4862 H   0  0  0  0  0
   13.2044    5.4712   -2.2377 H   0  0  0  0  0
    9.7789    2.3913   -4.7752 H   0  0  0  0  0
   10.8864    3.4133   -5.7055 H   0  0  0  0  0
    9.2365    3.9796   -5.4081 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
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 14 15  2  0  0  0
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 24 27  1  0  0  0
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 27 33  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
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 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL254499

>  <PubChem CID>
44447045

>  <Formula>
C26H30ClN5O2

>  <Molecular Weight>
480.009000

>  <IUPAC Name>
6-[4-[(6aR,9R,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]piperazin-1-yl]-1-methylpyridin-2-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C

>  <InChI Std. ID>
InChI=1S/C26H30ClN5O2/c1-29-15-16(13-18-17-5-3-6-20-24(17)19(14-21(18)29)25(27)28-20)26(34)32-11-9-31(10-12-32)22-7-4-8-23(33)30(22)2/h3-8,16,18,21,28H,9-15H2,1-2H3/t16-,18-,21-/m1/s1

>  <InChI Key>
CVRHJJACAHBCKK-HGHGUNKESA-N

