
 CHEMBL251835

 62 68  0  0  0  0  0  0  0  0999 V2000
    2.1437   -2.1636    2.5073 C   0  0  0  0  0
    3.2425   -1.7386    1.6409 N   0  0  0  0  0
    2.9154   -0.4265    1.0601 C   0  0  0  0  0
    3.9635    0.0529    0.0485 C   0  0  0  0  0
    4.0940   -0.9303   -1.1253 C   0  0  0  0  0
    3.4098   -2.2895   -0.8648 C   0  0  0  0  0
    3.6982   -2.7402    0.6342 C   0  0  0  0  0
    3.2976   -4.2331    0.9460 C   0  0  0  0  0
    3.7531   -5.1573   -0.1296 C   0  0  0  0  0
    3.9980   -6.5063   -0.1892 C   0  0  0  0  0
    4.3532   -6.8286   -1.4753 N   0  0  0  0  0
    4.3256   -5.7012   -2.2672 C   0  0  0  0  0
    4.5652   -5.4978   -3.6256 C   0  0  0  0  0
    4.4098   -4.1858   -4.0991 C   0  0  0  0  0
    4.0467   -3.1283   -3.2505 C   0  0  0  0  0
    3.8376   -3.3390   -1.8794 C   0  0  0  0  0
    3.9687   -4.6583   -1.4308 C   0  0  0  0  0
    3.8567   -7.7273    1.2083 Br  0  0  0  0  0
    3.5614    1.4446   -0.4451 C   0  0  0  0  0
    2.3856    1.8119   -0.3882 O   0  0  0  0  0
    4.5416    2.2702   -0.9687 N   0  0  0  0  0
    5.9058    1.8831   -1.3581 C   0  0  0  0  0
    6.0529    1.9067   -2.8964 C   0  0  0  0  0
    5.6464    3.2251   -3.4539 N   0  0  0  0  0
    4.3062    3.6734   -2.9991 C   0  0  0  0  0
    4.1550    3.5931   -1.4682 C   0  0  0  0  0
    6.6820    4.1544   -3.6295 C   0  0  0  0  0
    6.7061    5.3962   -2.9580 C   0  0  0  0  0
    7.8209    6.2190   -3.2164 C   0  0  0  0  0
    8.1227    7.4188   -2.7049 N   0  0  0  0  0
    9.3247    7.7836   -3.2889 O   0  0  0  0  0
    9.7830    6.8189   -4.1712 N   0  0  0  0  0
    8.8725    5.8388   -4.1420 C   0  0  0  0  0
    8.8470    4.6254   -4.8436 C   0  0  0  0  0
    7.7291    3.8150   -4.5503 C   0  0  0  0  0
    1.8925   -1.3752    3.2269 H   0  0  0  0  0
    2.4233   -3.0323    3.1111 H   0  0  0  0  0
    1.2377   -2.3971    1.9368 H   0  0  0  0  0
    2.8475    0.3123    1.8698 H   0  0  0  0  0
    1.9234   -0.4594    0.5870 H   0  0  0  0  0
    4.9199    0.1341    0.5811 H   0  0  0  0  0
    5.1625   -1.0959   -1.3188 H   0  0  0  0  0
    3.6902   -0.4886   -2.0451 H   0  0  0  0  0
    2.3234   -2.1727   -0.9837 H   0  0  0  0  0
    4.7966   -2.7290    0.7260 H   0  0  0  0  0
    2.2077   -4.3271    1.0197 H   0  0  0  0  0
    3.7349   -4.5352    1.9048 H   0  0  0  0  0
    4.5749   -7.7602   -1.7944 H   0  0  0  0  0
    4.8382   -6.3090   -4.2912 H   0  0  0  0  0
    4.5665   -3.9858   -5.1577 H   0  0  0  0  0
    3.9216   -2.1381   -3.6812 H   0  0  0  0  0
    6.1769    0.8999   -0.9749 H   0  0  0  0  0
    6.5898    2.6102   -0.9036 H   0  0  0  0  0
    7.0777    1.6319   -3.1694 H   0  0  0  0  0
    5.3960    1.1434   -3.3317 H   0  0  0  0  0
    4.0714    4.6796   -3.3653 H   0  0  0  0  0
    3.5673    3.0027   -3.4567 H   0  0  0  0  0
    4.8058    4.3197   -0.9693 H   0  0  0  0  0
    3.1271    3.8469   -1.1889 H   0  0  0  0  0
    5.9503    5.7252   -2.2621 H   0  0  0  0  0
    9.6123    4.3386   -5.5518 H   0  0  0  0  0
    7.6468    2.8711   -5.0928 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  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 48  1  0  0  0
 12 13  2  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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 16 17  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
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 24 27  1  0  0  0
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 25 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 35  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 33  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL251835

>  <PubChem CID>
44447073

>  <Formula>
C26H27BrN6O2

>  <Molecular Weight>
535.446000

>  <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-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Br)C(=O)N5CCN(CC5)C6=CC7=NON=C7C=C6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Br)C(=O)N5CCN(CC5)C6=CC7=NON=C7C=C6

>  <InChI Std. ID>
InChI=1S/C26H27BrN6O2/c1-31-14-15(11-18-17-3-2-4-21-24(17)19(13-23(18)31)25(27)28-21)26(34)33-9-7-32(8-10-33)16-5-6-20-22(12-16)30-35-29-20/h2-6,12,15,18,23,28H,7-11,13-14H2,1H3/t15-,18-,23-/m1/s1

>  <InChI Key>
GZFMZJDVLOZLLL-OMXJDXKCSA-N

