
 CHEMBL254288

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.1533   -1.5465    2.4952 C   0  0  0  0  0
    3.3225   -1.2054    1.6864 N   0  0  0  0  0
    3.1132    0.1122    1.0655 C   0  0  0  0  0
    4.2531    0.5105    0.1195 C   0  0  0  0  0
    4.3893   -0.4942   -1.0342 C   0  0  0  0  0
    3.6195   -1.8125   -0.7975 C   0  0  0  0  0
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    3.2483   -3.7098    1.0259 C   0  0  0  0  0
    3.7192   -4.6805   -0.0003 C   0  0  0  0  0
    3.8771   -6.0470   -0.0025 C   0  0  0  0  0
    4.3099   -6.4130   -1.2603 N   0  0  0  0  0
    4.4208   -5.3027   -2.0695 C   0  0  0  0  0
    4.7857   -5.1432   -3.4059 C   0  0  0  0  0
    4.7579   -3.8336   -3.9108 C   0  0  0  0  0
    4.3951   -2.7371   -3.1124 C   0  0  0  0  0
    4.0583   -2.9058   -1.7612 C   0  0  0  0  0
    4.0661   -4.2219   -1.2849 C   0  0  0  0  0
    3.9767    1.9238   -0.3973 C   0  0  0  0  0
    2.8202    2.3481   -0.4680 O   0  0  0  0  0
    5.0497    2.7156   -0.7794 N   0  0  0  0  0
    6.3574    2.2183   -1.2258 C   0  0  0  0  0
    6.4458    2.2252   -2.7703 C   0  0  0  0  0
    6.0644    3.5452   -3.3210 N   0  0  0  0  0
    4.7819    4.0835   -2.8119 C   0  0  0  0  0
    4.7630    4.0664   -1.2763 C   0  0  0  0  0
    6.9246    4.2988   -4.1171 C   0  0  0  0  0
    7.3825    5.4865   -3.6705 C   0  0  0  0  0
    8.2774    6.3033   -4.4436 C   0  0  0  0  0
    8.6896    5.8953   -5.6457 C   0  0  0  0  0
    8.2085    4.6019   -6.1891 C   0  0  0  0  0
    8.6007    4.2566   -7.3020 O   0  0  0  0  0
    7.3289    3.8739   -5.3856 N   0  0  0  0  0
    6.7710    2.6537   -5.9471 C   0  0  0  0  0
    1.9115   -0.7309    3.1873 H   0  0  0  0  0
    2.3452   -2.4187    3.1278 H   0  0  0  0  0
    1.2674   -1.7358    1.8787 H   0  0  0  0  0
    3.0354    0.8684    1.8583 H   0  0  0  0  0
    2.1542    0.1278    0.5280 H   0  0  0  0  0
    5.1793    0.5335    0.7081 H   0  0  0  0  0
    5.4556   -0.7192   -1.1697 H   0  0  0  0  0
    4.0569   -0.0441   -1.9780 H   0  0  0  0  0
    2.5517   -1.6411   -0.9942 H   0  0  0  0  0
    4.8624   -2.3150    0.8925 H   0  0  0  0  0
    2.1520   -3.7272    1.0176 H   0  0  0  0  0
    3.5902   -4.0312    2.0169 H   0  0  0  0  0
    3.7139   -6.7936    0.7632 H   0  0  0  0  0
    4.5007   -7.3601   -1.5557 H   0  0  0  0  0
    5.0609   -5.9842   -4.0321 H   0  0  0  0  0
    5.0176   -3.6670   -4.9544 H   0  0  0  0  0
    4.3736   -1.7501   -3.5666 H   0  0  0  0  0
    6.5650    1.2191   -0.8426 H   0  0  0  0  0
    7.1159    2.8923   -0.8094 H   0  0  0  0  0
    7.4663    1.9553   -3.0659 H   0  0  0  0  0
    5.7678    1.4693   -3.1832 H   0  0  0  0  0
    4.6056    5.1030   -3.1737 H   0  0  0  0  0
    3.9697    3.4583   -3.2021 H   0  0  0  0  0
    5.5388    4.7314   -0.8780 H   0  0  0  0  0
    3.7999    4.4306   -0.9054 H   0  0  0  0  0
    7.1030    5.8586   -2.6908 H   0  0  0  0  0
    8.6108    7.2477   -4.0273 H   0  0  0  0  0
    9.3628    6.4698   -6.2677 H   0  0  0  0  0
    7.2307    1.7903   -5.4578 H   0  0  0  0  0
    6.9635    2.5754   -7.0212 H   0  0  0  0  0
    5.6856    2.6362   -5.8038 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 18  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
 10 11  1  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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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 25 58  1  0  0  0
 26 32  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 32  1  0  0  0
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 32 33  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL254288

>  <PubChem CID>
44447043

>  <Formula>
C26H31N5O2

>  <Molecular Weight>
445.567000

>  <IUPAC Name>
6-[4-[(6aR,9R,10aR)-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>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C

>  <InChI Std. ID>
InChI=1S/C26H31N5O2/c1-28-16-18(13-20-19-5-3-6-21-25(19)17(15-27-21)14-22(20)28)26(33)31-11-9-30(10-12-31)23-7-4-8-24(32)29(23)2/h3-8,15,18,20,22,27H,9-14,16H2,1-2H3/t18-,20-,22-/m1/s1

>  <InChI Key>
KJKWEZOULJBPBG-SYYKKAFVSA-N

