
 CHEMBL253234

 60 65  0  0  0  0  0  0  0  0999 V2000
    1.2143   -1.2937    1.6729 C   0  0  0  0  0
    2.5873   -0.9733    1.2884 N   0  0  0  0  0
    2.6312    0.3895    0.7238 C   0  0  0  0  0
    3.9760    0.6989    0.0579 C   0  0  0  0  0
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    3.4778   -4.4062   -0.2650 C   0  0  0  0  0
    3.7289   -5.7494   -0.2498 C   0  0  0  0  0
    4.3781   -6.1032   -1.4012 N   0  0  0  0  0
    4.5477   -4.9871   -2.1944 C   0  0  0  0  0
    5.1065   -4.8031   -3.4586 C   0  0  0  0  0
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    4.5384   -2.4238   -3.2447 C   0  0  0  0  0
    4.0094   -2.6145   -1.9598 C   0  0  0  0  0
    4.0095   -3.9289   -1.4805 C   0  0  0  0  0
    3.3720   -6.9688    0.8727 Cl  0  0  0  0  0
    4.0201    2.1703   -0.3523 C   0  0  0  0  0
    2.9733    2.7908   -0.5540 O   0  0  0  0  0
    5.2568    2.7697   -0.5149 N   0  0  0  0  0
    6.5664    2.1052   -0.5334 C   0  0  0  0  0
    7.1778    2.1733   -1.9504 C   0  0  0  0  0
    7.2574    3.5674   -2.4496 N   0  0  0  0  0
    5.9768    4.3108   -2.3238 C   0  0  0  0  0
    5.3282    4.1772   -0.9314 C   0  0  0  0  0
    8.3803    4.2552   -1.9574 C   0  0  0  0  0
    9.6487    3.8851   -2.4101 C   0  0  0  0  0
   10.7793    4.5432   -1.9309 C   0  0  0  0  0
   10.6235    5.5601   -1.0028 C   0  0  0  0  0
    9.3380    5.8796   -0.6078 C   0  0  0  0  0
    8.2282    5.2586   -1.0685 N   0  0  0  0  0
    0.7863   -0.4901    2.2841 H   0  0  0  0  0
    1.1767   -2.1901    2.2999 H   0  0  0  0  0
    0.5669   -1.4373    0.8009 H   0  0  0  0  0
    2.4512    1.1091    1.5332 H   0  0  0  0  0
    1.8201    0.5281   -0.0056 H   0  0  0  0  0
    4.7550    0.5258    0.8107 H   0  0  0  0  0
    5.2621   -0.4383   -1.2385 H   0  0  0  0  0
    3.9260    0.3040   -2.0867 H   0  0  0  0  0
    2.3755   -1.3687   -1.4601 H   0  0  0  0  0
    4.3103   -2.0025    0.8171 H   0  0  0  0  0
    1.7030   -3.5474    0.4400 H   0  0  0  0  0
    2.9403   -3.7702    1.6944 H   0  0  0  0  0
    4.6649   -7.0414   -1.6379 H   0  0  0  0  0
    5.5246   -5.6243   -4.0302 H   0  0  0  0  0
    5.4861   -3.3113   -4.9641 H   0  0  0  0  0
    4.5339   -1.4356   -3.6989 H   0  0  0  0  0
    6.5062    1.0669   -0.2100 H   0  0  0  0  0
    7.2061    2.6285    0.1873 H   0  0  0  0  0
    8.1535    1.6737   -1.9611 H   0  0  0  0  0
    6.5364    1.6109   -2.6409 H   0  0  0  0  0
    6.0993    5.3668   -2.5952 H   0  0  0  0  0
    5.2877    3.8865   -3.0656 H   0  0  0  0  0
    5.9094    4.7047   -0.1680 H   0  0  0  0  0
    4.3360    4.6392   -0.9474 H   0  0  0  0  0
    9.7529    3.1019   -3.1539 H   0  0  0  0  0
   11.7666    4.2656   -2.2875 H   0  0  0  0  0
   11.4776    6.0949   -0.6042 H   0  0  0  0  0
    9.1560    6.6702    0.1144 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  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
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 21 22  1  0  0  0
 22 23  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253234

>  <PubChem CID>
44447009

>  <Formula>
C25H28ClN5O

>  <Molecular Weight>
449.983000

>  <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-pyridin-2-ylpiperazin-1-yl)methanone

>  <XlogP>
3.7

>  <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=N6

>  <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=N6

>  <InChI Std. ID>
InChI=1S/C25H28ClN5O/c1-29-15-16(25(32)31-11-9-30(10-12-31)22-7-2-3-8-27-22)13-18-17-5-4-6-20-23(17)19(14-21(18)29)24(26)28-20/h2-8,16,18,21,28H,9-15H2,1H3/t16-,18-,21-/m1/s1

>  <InChI Key>
MCPROUXJZKHUBG-HGHGUNKESA-N

