
 CHEMBL388884

 59 63  0  0  0  0  0  0  0  0999 V2000
    4.9417    0.2794    4.5306 C   0  0  0  0  0
    5.7150    0.5050    3.3594 O   0  0  0  0  0
    5.5554    1.6903    2.6976 C   0  0  0  0  0
    6.2849    1.8892    1.5178 C   0  0  0  0  0
    6.0931    3.0604    0.7694 C   0  0  0  0  0
    5.2430    4.0755    1.1819 C   0  0  0  0  0
    4.5532    3.9080    2.3746 C   0  0  0  0  0
    4.6922    2.7067    3.1182 C   0  0  0  0  0
    3.7537    4.9927    2.7319 C   0  0  0  0  0
    3.6567    6.1099    2.0009 N   0  0  0  0  0
    4.3495    6.1885    0.8592 C   0  0  0  0  0
    5.1297    5.1795    0.4361 N   0  0  0  0  0
    4.2989    7.3719    0.0831 N   0  0  0  0  0
    5.5591    7.4840   -0.7028 C   0  0  0  0  0
    5.7302    8.8507   -1.3759 C   0  0  0  0  0
    5.5500    9.9078   -0.3812 N   0  0  0  0  0
    4.1453    9.9117    0.0672 C   0  0  0  0  0
    3.8037    8.5800    0.8235 C   0  0  0  0  0
    2.2630    8.5368    0.9771 C   0  0  0  0  0
    1.7215    9.7651    1.7107 C   0  0  0  0  0
    2.1249   11.0678    1.0284 C   0  0  0  0  0
    3.6382   11.1418    0.8369 C   0  0  0  0  0
    6.5730   10.3494    0.4848 C   0  0  0  0  0
    6.3152   11.1546    1.3806 O   0  0  0  0  0
    7.9495    9.8702    0.3676 C   0  0  0  0  0
    9.0705   10.2738    1.0784 C   0  0  0  0  0
   10.1471    9.4459    0.6779 C   0  0  0  0  0
    9.6280    8.5843   -0.2569 C   0  0  0  0  0
    8.3098    8.8354   -0.4513 O   0  0  0  0  0
   10.5757    7.2366   -1.1291 Br  0  0  0  0  0
    2.9906    4.9910    3.9081 N   0  0  0  0  0
    7.1774    1.0209    0.9412 O   0  0  0  0  0
    7.9452    0.2139    1.8265 C   0  0  0  0  0
    5.2158   -0.7031    4.9271 H   0  0  0  0  0
    3.8718    0.2591    4.2977 H   0  0  0  0  0
    5.1671    1.0216    5.3037 H   0  0  0  0  0
    6.6448    3.1885   -0.1599 H   0  0  0  0  0
    4.0978    2.5990    4.0195 H   0  0  0  0  0
    6.4169    7.3134   -0.0410 H   0  0  0  0  0
    5.5772    6.7207   -1.4911 H   0  0  0  0  0
    4.9645    8.9780   -2.1519 H   0  0  0  0  0
    6.6796    8.9459   -1.9034 H   0  0  0  0  0
    3.5642    9.9149   -0.8680 H   0  0  0  0  0
    4.2888    8.6241    1.8091 H   0  0  0  0  0
    1.7978    8.4718   -0.0156 H   0  0  0  0  0
    1.9260    7.6499    1.5195 H   0  0  0  0  0
    0.6287    9.7062    1.7671 H   0  0  0  0  0
    2.0938    9.7624    2.7428 H   0  0  0  0  0
    1.6250   11.1436    0.0552 H   0  0  0  0  0
    1.7864   11.9194    1.6290 H   0  0  0  0  0
    3.8978   12.0611    0.2997 H   0  0  0  0  0
    4.0890   11.2008    1.8328 H   0  0  0  0  0
    9.0842   11.0635    1.8194 H   0  0  0  0  0
   11.1662    9.4692    1.0389 H   0  0  0  0  0
    2.5213    5.8942    3.9451 H   0  0  0  0  0
    3.5816    4.8572    4.7212 H   0  0  0  0  0
    8.8603   -0.0750    1.2996 H   0  0  0  0  0
    7.4065   -0.7066    2.0694 H   0  0  0  0  0
    8.2465    0.7545    2.7305 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
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 14 40  1  0  0  0
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 15 42  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
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 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL388884

>  <PubChem CID>
44428845

>  <Formula>
C23H26BrN5O4

>  <Molecular Weight>
516.396000

>  <IUPAC Name>
[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(5-bromofuran-2-yl)methanone

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)C5=CC=C(O5)Br)N)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)C5=CC=C(O5)Br)N)OC

>  <InChI Std. ID>
InChI=1S/C23H26BrN5O4/c1-31-18-11-13-14(12-19(18)32-2)26-23(27-21(13)25)29-10-9-28(15-5-3-4-6-16(15)29)22(30)17-7-8-20(24)33-17/h7-8,11-12,15-16H,3-6,9-10H2,1-2H3,(H2,25,26,27)/t15-,16+/m0/s1

>  <InChI Key>
CKDALLRCYSNSRF-JKSUJKDBSA-N

