
 CHEMBL295695

 77 83  0  0  0  0  0  0  0  0999 V2000
    3.9119   -0.9773   -2.2853 C   0  0  0  0  0
    4.2339   -0.4029   -0.9148 C   0  0  0  0  0
    4.6490    1.0645   -1.0063 C   0  0  0  0  0
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    6.7373    3.2554    0.1125 N   0  0  0  0  0
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    6.3893    5.6531   -0.1216 C   0  0  0  0  0
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    9.9467   10.1338   -1.4362 N   0  0  0  0  0
    9.0038    9.0240   -1.5431 O   0  0  0  0  0
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    2.3506    3.5722    4.2206 C   0  0  0  0  0
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    2.2106    5.2780    6.0851 C   0  0  0  0  0
    1.2041    6.2142    6.4231 C   0  0  0  0  0
    1.0118    6.6572    7.7332 C   0  0  0  0  0
    1.8133    6.1637    8.7514 C   0  0  0  0  0
    2.8024    5.2273    8.4551 C   0  0  0  0  0
    3.0229    4.7788    7.1335 C   0  0  0  0  0
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    4.4401    2.8641    7.8122 N   0  0  0  0  0
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    5.8140    2.8435    6.0047 N   0  0  0  0  0
    4.9518    3.8369    5.8380 N   0  0  0  0  0
    3.6159   -2.0272   -2.1964 H   0  0  0  0  0
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    3.0890   -0.4306   -2.7569 H   0  0  0  0  0
    5.0399   -0.9909   -0.4605 H   0  0  0  0  0
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    3.8416    1.6502   -1.4613 H   0  0  0  0  0
    5.5140    1.1609   -1.6749 H   0  0  0  0  0
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    4.1664    1.5365    1.0613 H   0  0  0  0  0
    6.2136    7.7949   -0.2767 H   0  0  0  0  0
   10.2127    6.1741   -0.0568 H   0  0  0  0  0
    9.2751    3.9159    0.0725 H   0  0  0  0  0
    8.0073    9.2582    0.2389 H   0  0  0  0  0
   10.5877    8.0990    1.0366 H   0  0  0  0  0
    9.8951    9.6812    1.3227 H   0  0  0  0  0
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   12.7231    8.3024   -0.5162 H   0  0  0  0  0
   11.3654    7.6000   -1.3817 H   0  0  0  0  0
   13.1102    9.8948   -2.3634 H   0  0  0  0  0
   13.0592    8.2467   -2.9952 H   0  0  0  0  0
   10.7051    8.5266   -3.6860 H   0  0  0  0  0
   11.6933    9.8066   -4.3881 H   0  0  0  0  0
    9.5595   10.6893   -3.4235 H   0  0  0  0  0
   10.9857   11.4061   -2.7089 H   0  0  0  0  0
    2.7746    2.9109    0.2334 H   0  0  0  0  0
    2.5143    4.5826   -0.1841 H   0  0  0  0  0
    2.8084    6.3987    1.6255 H   0  0  0  0  0
    2.5078    6.9547    3.9697 H   0  0  0  0  0
    2.2095    2.7631    4.9346 H   0  0  0  0  0
    2.5945    2.1976    2.5923 H   0  0  0  0  0
    0.5517    6.6122    5.6463 H   0  0  0  0  0
    0.2370    7.3873    7.9519 H   0  0  0  0  0
    1.6744    6.5050    9.7736 H   0  0  0  0  0
    3.4251    4.8538    9.2673 H   0  0  0  0  0
    5.9880    1.5149    7.5675 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL295695

>  <PubChem CID>
15229102

>  <Formula>
C33H35N7O2

>  <Molecular Weight>
561.690000

>  <IUPAC Name>
6-[(2S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3CC4CCCCN4O3)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)[C@@H]3C[C@H]4CCCCN4O3)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C33H35N7O2/c1-2-3-11-31-34-29-17-16-24(30-20-25-8-6-7-18-40(25)42-30)19-28(29)33(41)39(31)21-22-12-14-23(15-13-22)26-9-4-5-10-27(26)32-35-37-38-36-32/h4-5,9-10,12-17,19,25,30H,2-3,6-8,11,18,20-21H2,1H3,(H,35,36,37,38)/t25-,30+/m1/s1

>  <InChI Key>
CAWNZVPASQNMIX-RNAHPLFWSA-N

