
 CHEMBL539415

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.8195   -0.3283    1.7345 C   0  0  0  0  0
    3.1912   -0.1917    1.2456 N   0  0  0  0  0
    3.3424    1.1172    0.5827 C   0  0  0  0  0
    4.5729    1.1950   -0.3304 C   0  0  0  0  0
    4.4145    0.2056   -1.4955 C   0  0  0  0  0
    3.5789   -1.0479   -1.1336 C   0  0  0  0  0
    3.6874   -1.3295    0.4261 C   0  0  0  0  0
    3.1530   -2.7395    0.8787 C   0  0  0  0  0
    3.6756   -3.8154   -0.0088 C   0  0  0  0  0
    3.8842   -5.1636    0.1378 C   0  0  0  0  0
    4.3408   -5.6657   -1.0557 N   0  0  0  0  0
    4.4163   -4.6577   -1.9926 C   0  0  0  0  0
    4.7784   -4.6464   -3.3393 C   0  0  0  0  0
    4.7098   -3.4078   -3.9965 C   0  0  0  0  0
    4.3216   -2.2343   -3.3316 C   0  0  0  0  0
    3.9968   -2.2510   -1.9669 C   0  0  0  0  0
    4.0265   -3.5022   -1.3390 C   0  0  0  0  0
    3.5898   -6.1768    1.6704 Br  0  0  0  0  0
    4.7269    2.6335   -0.8242 C   0  0  0  0  0
    3.7414    3.3664   -0.9290 O   0  0  0  0  0
    6.0005    3.0932   -1.1350 N   0  0  0  0  0
    7.0912    2.2553   -1.6424 C   0  0  0  0  0
    7.1181    2.2699   -3.1913 C   0  0  0  0  0
    7.1291    3.6689   -3.7068 N   0  0  0  0  0
    6.0579    4.5261   -3.1337 C   0  0  0  0  0
    6.1189    4.4826   -1.5988 C   0  0  0  0  0
    7.3034    3.7316   -5.0996 C   0  0  0  0  0
    8.5721    3.4545   -5.6357 C   0  0  0  0  0
    8.8125    3.5194   -7.0121 C   0  0  0  0  0
    7.7772    3.8568   -7.8770 C   0  0  0  0  0
    6.5106    4.1291   -7.3756 C   0  0  0  0  0
    6.2786    4.0697   -5.9961 C   0  0  0  0  0
    8.0631    3.9381   -9.5705 Cl  0  0  0  0  0
    1.5185    0.5634    2.2970 H   0  0  0  0  0
    1.7288   -1.1629    2.4367 H   0  0  0  0  0
    1.1048   -0.4697    0.9160 H   0  0  0  0  0
    3.4088    1.8906    1.3591 H   0  0  0  0  0
    2.4459    1.3466   -0.0118 H   0  0  0  0  0
    5.4564    0.9414    0.2689 H   0  0  0  0  0
    5.4137   -0.0974   -1.8283 H   0  0  0  0  0
    3.9544    0.7003   -2.3617 H   0  0  0  0  0
    2.5234   -0.8521   -1.3694 H   0  0  0  0  0
    4.7685   -1.3761    0.6369 H   0  0  0  0  0
    2.0584   -2.7718    0.8212 H   0  0  0  0  0
    3.4462   -2.9248    1.9183 H   0  0  0  0  0
    4.5659   -6.6353   -1.2230 H   0  0  0  0  0
    5.0816   -5.5461   -3.8627 H   0  0  0  0  0
    4.9638   -3.3573   -5.0534 H   0  0  0  0  0
    4.2778   -1.3046   -3.8938 H   0  0  0  0  0
    7.0186    1.2303   -1.2720 H   0  0  0  0  0
    8.0278    2.6712   -1.2524 H   0  0  0  0  0
    8.0074    1.7215   -3.5240 H   0  0  0  0  0
    6.2329    1.7490   -3.5779 H   0  0  0  0  0
    6.1912    5.5634   -3.4619 H   0  0  0  0  0
    5.0711    4.1748   -3.4583 H   0  0  0  0  0
    7.0807    4.8693   -1.2400 H   0  0  0  0  0
    5.3307    5.1078   -1.1664 H   0  0  0  0  0
    9.3966    3.2136   -4.9684 H   0  0  0  0  0
    9.8082    3.3153   -7.3959 H   0  0  0  0  0
    5.6948    4.3906   -8.0445 H   0  0  0  0  0
    5.2733    4.2811   -5.6448 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
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  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
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539415

>  <PubChem CID>
44447060

>  <Formula>
C26H28BrClN4O

>  <Molecular Weight>
527.891000

>  <IUPAC Name>
[(6aR,9R,10aR)-5-bromo-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>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

>  <InChI Std. ID>
InChI=1S/C26H28BrClN4O/c1-30-15-16(26(33)32-11-9-31(10-12-32)18-7-5-17(28)6-8-18)13-20-19-3-2-4-22-24(19)21(14-23(20)30)25(27)29-22/h2-8,16,20,23,29H,9-15H2,1H3/t16-,20-,23-/m1/s1

>  <InChI Key>
GSWDCTMPNDMBDF-AYPBNUJASA-N

