
 CHEMBL2261605

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.2835    0.3057   -0.0839 C   0  0  0  0  0
   -0.1329    1.5532    0.3344 O   0  0  0  0  0
    0.6615    2.6514    0.4624 C   0  0  0  0  0
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    4.2302    3.8136    0.0304 C   0  0  0  0  0
    4.9028    4.9856    0.1959 N   0  0  0  0  0
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    2.9671    6.0891    0.8907 N   0  0  0  0  0
    5.0636    7.3471    0.7835 N   0  0  0  0  0
    6.4803    7.3326    0.4380 C   0  0  0  0  0
    6.7291    8.3751   -0.6437 C   0  0  0  0  0
    6.3078    9.6841   -0.1433 N   0  0  0  0  0
    4.8565    9.7544    0.1963 C   0  0  0  0  0
    4.5340    8.6499    1.2605 C   0  0  0  0  0
    3.0252    8.6739    1.6252 C   0  0  0  0  0
    2.5668   10.0508    2.0990 C   0  0  0  0  0
    2.8186   11.0790    1.0007 C   0  0  0  0  0
    4.3123   11.1308    0.6808 C   0  0  0  0  0
    7.2020   10.7515    0.0090 C   0  0  0  0  0
    6.7946   11.8337    0.3939 O   0  0  0  0  0
    8.6831   10.6918   -0.2438 C   0  0  0  0  0
    9.5311   11.7798   -0.0846 C   0  0  0  0  0
   10.7965   11.3333   -0.3844 C   0  0  0  0  0
   10.6594   10.0042   -0.7071 C   0  0  0  0  0
    9.3986    9.6533   -0.6116 O   0  0  0  0  0
   12.0687    8.8255   -1.2141 Br  0  0  0  0  0
    4.9577    2.6776   -0.4159 N   0  0  0  0  0
   -1.2594    3.8592    1.1748 O   0  0  0  0  0
   -1.9742    4.9578    1.6093 C   0  0  0  0  0
    2.1809   -2.6496   -2.6804 Cl  0  0  0  0  0
   -0.5870   -0.3817   -0.0897 H   0  0  0  0  0
    1.0471   -0.0996    0.6138 H   0  0  0  0  0
    0.6939    0.3618   -1.1148 H   0  0  0  0  0
    0.4351    5.9344    1.3749 H   0  0  0  0  0
    2.4769    1.6882   -0.1654 H   0  0  0  0  0
    7.0876    7.5789    1.3364 H   0  0  0  0  0
    6.8298    6.3492    0.0632 H   0  0  0  0  0
    6.1334    8.1207   -1.5485 H   0  0  0  0  0
    7.7641    8.2876   -0.9604 H   0  0  0  0  0
    4.2871    9.5083   -0.7294 H   0  0  0  0  0
    5.0917    8.9129    2.1880 H   0  0  0  0  0
    2.4149    8.4213    0.7302 H   0  0  0  0  0
    2.8234    7.9570    2.4503 H   0  0  0  0  0
    1.4809   10.0186    2.3346 H   0  0  0  0  0
    3.1154   10.3362    3.0237 H   0  0  0  0  0
    2.2428   10.8121    0.0869 H   0  0  0  0  0
    2.4779   12.0786    1.3466 H   0  0  0  0  0
    4.4549   11.8953   -0.1132 H   0  0  0  0  0
    4.8311   11.4415    1.6148 H   0  0  0  0  0
    9.2602   12.7829    0.2191 H   0  0  0  0  0
   11.7115   11.9100   -0.3662 H   0  0  0  0  0
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    4.5249    1.7589   -0.5620 H   0  0  0  0  0
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   -1.5770    5.3160    2.5832 H   0  0  0  0  0
    3.4843   -2.3055   -2.4063 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
  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 38  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 39  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
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 15 16  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2261605

>  <PubChem CID>
76330228

>  <Formula>
C23H27BrClN5O4

>  <Molecular Weight>
552.854000

>  <IUPAC Name>
[(4aS,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;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <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.Cl

>  <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.Cl

>  <InChI Std. ID>
InChI=1S/C23H26BrN5O4.ClH/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);1H/t15-,16-;/m0./s1

>  <InChI Key>
FRGDMYZRAPGDCP-MOGJOVFKSA-N

