
 CHEMBL254500

 64 69  0  0  0  0  0  0  0  0999 V2000
    1.8287   -1.1378    1.8507 C   0  0  0  0  0
    3.1628   -0.9101    1.2981 N   0  0  0  0  0
    3.2030    0.4158    0.6547 C   0  0  0  0  0
    4.5335    0.6778   -0.0593 C   0  0  0  0  0
    4.7667   -0.3485   -1.1809 C   0  0  0  0  0
    3.8493   -1.5869   -1.0815 C   0  0  0  0  0
    3.7055   -2.0075    0.4451 C   0  0  0  0  0
    3.0416   -3.4211    0.6665 C   0  0  0  0  0
    3.6069   -4.4425   -0.2594 C   0  0  0  0  0
    3.6736   -5.8133   -0.2453 C   0  0  0  0  0
    4.2703   -6.2332   -1.4082 N   0  0  0  0  0
    4.5803   -5.1463   -2.1966 C   0  0  0  0  0
    5.1528   -5.0332   -3.4630 C   0  0  0  0  0
    5.2922   -3.7332   -3.9731 C   0  0  0  0  0
    4.8926   -2.6026   -3.2435 C   0  0  0  0  0
    4.3463   -2.7266   -1.9573 C   0  0  0  0  0
    4.1861   -4.0315   -1.4777 C   0  0  0  0  0
    3.0480   -6.9463    1.0924 Br  0  0  0  0  0
    4.5422    2.0984   -0.6303 C   0  0  0  0  0
    3.4878    2.7220   -0.7731 O   0  0  0  0  0
    5.7567    2.6311   -1.0532 N   0  0  0  0  0
    7.0709    2.1689   -0.5795 C   0  0  0  0  0
    8.2064    2.4660   -1.5746 C   0  0  0  0  0
    8.1785    3.8597   -2.0505 N   0  0  0  0  0
    6.8662    4.2749   -2.5810 C   0  0  0  0  0
    5.7471    4.0122   -1.5621 C   0  0  0  0  0
    9.1135    4.8052   -1.6374 C   0  0  0  0  0
    9.1838    5.1936   -0.3486 C   0  0  0  0  0
   10.1349    6.1741    0.0999 C   0  0  0  0  0
   10.9893    6.7297   -0.7643 C   0  0  0  0  0
   10.9570    6.3289   -2.1921 C   0  0  0  0  0
   11.7630    6.8494   -2.9615 O   0  0  0  0  0
   10.0020    5.3777   -2.5498 N   0  0  0  0  0
    9.9670    4.9400   -3.9376 C   0  0  0  0  0
    1.5221   -0.2936    2.4797 H   0  0  0  0  0
    1.8129   -2.0128    2.5082 H   0  0  0  0  0
    1.0748   -1.2634    1.0656 H   0  0  0  0  0
    3.0576    1.1850    1.4248 H   0  0  0  0  0
    2.3688    0.5221   -0.0531 H   0  0  0  0  0
    5.3227    0.5995    0.6979 H   0  0  0  0  0
    5.8175   -0.6659   -1.1433 H   0  0  0  0  0
    4.6342    0.1189   -2.1654 H   0  0  0  0  0
    2.8504   -1.3244   -1.4578 H   0  0  0  0  0
    4.7405   -2.1367    0.8015 H   0  0  0  0  0
    1.9630   -3.3691    0.4769 H   0  0  0  0  0
    3.1932   -3.7362    1.7055 H   0  0  0  0  0
    4.4316   -7.1982   -1.6563 H   0  0  0  0  0
    5.4587   -5.9002   -4.0376 H   0  0  0  0  0
    5.7155   -3.5996   -4.9671 H   0  0  0  0  0
    5.0094   -1.6227   -3.6998 H   0  0  0  0  0
    7.0627    1.0982   -0.3723 H   0  0  0  0  0
    7.2558    2.6801    0.3726 H   0  0  0  0  0
    9.1745    2.2247   -1.1194 H   0  0  0  0  0
    8.0955    1.8109   -2.4476 H   0  0  0  0  0
    6.8707    5.3354   -2.8596 H   0  0  0  0  0
    6.6690    3.7022   -3.4953 H   0  0  0  0  0
    5.8601    4.6723   -0.6931 H   0  0  0  0  0
    4.7821    4.2424   -2.0263 H   0  0  0  0  0
    8.5068    4.7889    0.3951 H   0  0  0  0  0
   10.1396    6.4527    1.1475 H   0  0  0  0  0
   11.7230    7.4710   -0.4784 H   0  0  0  0  0
   10.1189    3.8565   -3.9820 H   0  0  0  0  0
   10.7483    5.4151   -4.5373 H   0  0  0  0  0
    8.9990    5.2003   -4.3764 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
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 33  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL254500

>  <PubChem CID>
9849682

>  <Formula>
C26H30BrN5O2

>  <Molecular Weight>
524.463000

>  <IUPAC Name>
6-[4-[(6aR,9R,10aR)-5-bromo-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)Br)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)Br)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C

>  <InChI Std. ID>
InChI=1S/C26H30BrN5O2/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>
AWFDCTXCTHGORH-HGHGUNKESA-N

