
 CHEMBL252002

 57 62  0  0  0  0  0  0  0  0999 V2000
    0.2919    1.0789   -2.8588 C   0  0  0  0  0
   -0.6413    1.5323   -1.7148 C   0  0  0  0  0
   -1.4202    0.3781   -1.2433 N   0  0  0  0  0
   -0.5518   -0.6810   -0.7157 C   0  0  0  0  0
    0.4395   -1.1614   -1.8001 C   0  0  0  0  0
    1.1859   -0.0105   -2.3733 N   0  0  0  0  0
    2.0439   -0.4758   -3.3985 C   0  0  0  0  0
    3.2546   -1.0663   -3.0330 C   0  0  0  0  0
    4.1083   -1.5591   -4.0175 C   0  0  0  0  0
    3.7324   -1.4594   -5.3484 C   0  0  0  0  0
    2.5194   -0.8604   -5.6334 C   0  0  0  0  0
    1.6805   -0.3695   -4.6941 N   0  0  0  0  0
   -2.6366    0.1536   -1.8900 C   0  0  0  0  0
   -3.1453    1.0325   -2.5907 O   0  0  0  0  0
   -3.3057   -1.2173   -1.7382 C   0  0  0  0  0
   -4.3306   -1.4617   -2.8609 C   0  0  0  0  0
   -5.4228   -2.4476   -2.4445 C   0  0  0  0  0
   -6.1901   -1.8234   -1.2093 C   0  0  0  0  0
   -7.2345   -2.7932   -0.5507 C   0  0  0  0  0
   -6.6679   -4.1580   -0.3616 C   0  0  0  0  0
   -6.9720   -5.2185    0.4540 C   0  0  0  0  0
   -6.1259   -6.2578    0.1537 N   0  0  0  0  0
   -5.2729   -5.8926   -0.8652 C   0  0  0  0  0
   -4.2626   -6.5749   -1.5427 C   0  0  0  0  0
   -3.6098   -5.8726   -2.5688 C   0  0  0  0  0
   -3.9438   -4.5483   -2.8921 C   0  0  0  0  0
   -4.9409   -3.8640   -2.1840 C   0  0  0  0  0
   -5.6009   -4.5869   -1.1819 C   0  0  0  0  0
   -8.3129   -5.2833    1.7427 Br  0  0  0  0  0
   -5.3239   -1.1732   -0.1969 N   0  0  0  0  0
   -3.8922   -1.4293   -0.3329 C   0  0  0  0  0
   -0.3251    0.7363   -3.7004 H   0  0  0  0  0
    0.8922    1.9345   -3.1898 H   0  0  0  0  0
   -1.2941    2.3418   -2.0569 H   0  0  0  0  0
   -0.0567    1.9129   -0.8687 H   0  0  0  0  0
    0.0014   -0.2532    0.1298 H   0  0  0  0  0
   -1.1303   -1.5216   -0.3281 H   0  0  0  0  0
    1.1304   -1.8778   -1.3394 H   0  0  0  0  0
   -0.1168   -1.6824   -2.5909 H   0  0  0  0  0
    3.5360   -1.1244   -1.9870 H   0  0  0  0  0
    5.0566   -2.0110   -3.7435 H   0  0  0  0  0
    4.3680   -1.8328   -6.1428 H   0  0  0  0  0
    2.1742   -0.7554   -6.6579 H   0  0  0  0  0
   -2.5224   -1.9702   -1.8896 H   0  0  0  0  0
   -3.8079   -1.7964   -3.7652 H   0  0  0  0  0
   -4.8263   -0.5253   -3.1475 H   0  0  0  0  0
   -6.1417   -2.5225   -3.2726 H   0  0  0  0  0
   -6.7831   -0.9887   -1.6090 H   0  0  0  0  0
   -8.1019   -2.8712   -1.2194 H   0  0  0  0  0
   -7.6021   -2.3812    0.3960 H   0  0  0  0  0
   -6.1454   -7.1623    0.6010 H   0  0  0  0  0
   -4.0019   -7.6009   -1.3083 H   0  0  0  0  0
   -2.8286   -6.3748   -3.1371 H   0  0  0  0  0
   -3.4175   -4.0635   -3.7105 H   0  0  0  0  0
   -5.6268   -1.4251    0.7436 H   0  0  0  0  0
   -3.3735   -0.7993    0.3985 H   0  0  0  0  0
   -3.6945   -2.4615   -0.0175 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
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 16 46  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
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 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252002

>  <PubChem CID>
44447026

>  <Formula>
C24H26BrN5O

>  <Molecular Weight>
480.410000

>  <IUPAC Name>
[(6aR,9R,10aR)-5-bromo-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C2=CC=CC=N2)C(=O)C3CC4C(CC5=C(NC6=CC=CC4=C56)Br)NC3

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=CC=N2)C(=O)[C@@H]3C[C@H]4[C@@H](CC5=C(NC6=CC=CC4=C56)Br)NC3

>  <InChI Std. ID>
InChI=1S/C24H26BrN5O/c25-23-18-13-20-17(16-4-3-5-19(28-23)22(16)18)12-15(14-27-20)24(31)30-10-8-29(9-11-30)21-6-1-2-7-26-21/h1-7,15,17,20,27-28H,8-14H2/t15-,17-,20-/m1/s1

>  <InChI Key>
CQQQBUCNFNYLGF-WRWLIDTKSA-N

