
 CHEMBL401131

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.7261   -0.6557    1.8288 C   0  0  0  0  0
    3.0923   -0.4484    1.3480 N   0  0  0  0  0
    3.1914    0.8907    0.7380 C   0  0  0  0  0
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    3.8987   -5.3335   -0.0184 C   0  0  0  0  0
    4.3894   -5.7755   -1.2165 N   0  0  0  0  0
    4.4762   -4.7164   -2.0964 C   0  0  0  0  0
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    3.6672   -6.4695    1.2184 Cl  0  0  0  0  0
    4.5252    2.5343   -0.5700 C   0  0  0  0  0
    3.4998    3.2154   -0.6559 O   0  0  0  0  0
    5.7707    3.0762   -0.8744 N   0  0  0  0  0
    6.8929    2.3031   -1.4113 C   0  0  0  0  0
    6.8318    2.2643   -2.9578 C   0  0  0  0  0
    6.6785    3.6320   -3.5389 N   0  0  0  0  0
    5.6194    4.4573   -2.8939 C   0  0  0  0  0
    5.7898    4.4576   -1.3654 C   0  0  0  0  0
    6.6561    3.5878   -4.9489 C   0  0  0  0  0
    7.8461    3.2997   -5.6371 C   0  0  0  0  0
    7.8805    3.2136   -7.0331 C   0  0  0  0  0
    6.7146    3.4136   -7.7642 C   0  0  0  0  0
    5.5237    3.7074   -7.1112 C   0  0  0  0  0
    5.4986    3.7984   -5.7150 C   0  0  0  0  0
    6.7435    3.2942   -9.4800 Cl  0  0  0  0  0
    1.3929    0.1992    2.4290 H   0  0  0  0  0
    1.6661   -1.5229    2.4937 H   0  0  0  0  0
    1.0169   -0.7869    1.0038 H   0  0  0  0  0
    3.1860    1.6378    1.5420 H   0  0  0  0  0
    2.3040    1.0902    0.1196 H   0  0  0  0  0
    5.3240    0.8595    0.5024 H   0  0  0  0  0
    5.4290   -0.1742   -1.5737 H   0  0  0  0  0
    4.0029    0.6161   -2.2098 H   0  0  0  0  0
    2.5170   -0.9715   -1.3193 H   0  0  0  0  0
    4.7071   -1.5710    0.7262 H   0  0  0  0  0
    2.0199   -3.0228    0.7575 H   0  0  0  0  0
    3.3838   -3.2210    1.8769 H   0  0  0  0  0
    4.6289   -6.7342   -1.4248 H   0  0  0  0  0
    5.1986   -5.4926   -3.9952 H   0  0  0  0  0
    5.0854   -3.2421   -5.0656 H   0  0  0  0  0
    4.3466   -1.2640   -3.8132 H   0  0  0  0  0
    6.9186    1.2936   -1.0001 H   0  0  0  0  0
    7.8154    2.8025   -1.0905 H   0  0  0  0  0
    7.7511    1.7890   -3.3205 H   0  0  0  0  0
    5.9838    1.6445   -3.2739 H   0  0  0  0  0
    5.6797    5.4891   -3.2586 H   0  0  0  0  0
    4.6256    4.0573   -3.1251 H   0  0  0  0  0
    6.7507    4.9040   -1.0822 H   0  0  0  0  0
    4.9991    5.0496   -0.8924 H   0  0  0  0  0
    8.7687    3.1576   -5.0796 H   0  0  0  0  0
    8.8176    2.9938   -7.5371 H   0  0  0  0  0
    4.6081    3.8620   -7.6748 H   0  0  0  0  0
    4.5422    4.0124   -5.2485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
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 10 18  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL401131

>  <PubChem CID>
44447058

>  <Formula>
C26H28Cl2N4O

>  <Molecular Weight>
483.437000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C26H28Cl2N4O/c1-30-15-16(26(33)32-11-9-31(10-12-32)18-7-5-17(27)6-8-18)13-20-19-3-2-4-22-24(19)21(14-23(20)30)25(28)29-22/h2-8,16,20,23,29H,9-15H2,1H3/t16-,20-,23-/m1/s1

>  <InChI Key>
MNZMPCHHDZNYHL-AYPBNUJASA-N

