
 CHEMBL98828

 62 65  0  0  0  0  0  0  0  0999 V2000
    8.3970    7.6862   -9.4948 C   0  0  0  0  0
    6.8880    7.4494   -9.3813 C   0  0  0  0  0
    6.0898    8.3970  -10.2826 C   0  0  0  0  0
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    6.1663    8.4194   -6.0182 N   0  0  0  0  0
    6.0199    9.4286   -4.9964 C   0  0  0  0  0
    6.7128    8.9952   -3.7076 C   0  0  0  0  0
    6.4706    9.9957   -2.5762 C   0  0  0  0  0
    7.1304    9.5806   -1.2593 C   0  0  0  0  0
    8.6576    9.6080   -1.3140 C   0  0  0  0  0
    9.2381    9.1709    0.0171 C   0  0  0  0  0
    8.9526    8.0818    0.5005 O   0  0  0  0  0
   10.0945   10.1006    0.5758 N   0  0  0  0  0
   10.7251    9.9800    1.7950 C   0  0  0  0  0
   10.6698    8.9697    2.6069 N   0  0  0  0  0
   11.3743    9.0443    3.8364 C   0  0  0  0  0
   12.1401   10.1781    4.2045 C   0  0  0  0  0
   12.8034   10.2272    5.4306 C   0  0  0  0  0
   12.7009    9.1412    6.2984 C   0  0  0  0  0
   11.9518    8.0151    5.9492 C   0  0  0  0  0
   11.2919    7.9680    4.7183 C   0  0  0  0  0
   13.4984    9.1911    7.8221 Cl  0  0  0  0  0
   12.1693   11.2699    3.2522 C   0  0  0  0  0
   12.7403   12.4524    3.2696 N   0  0  0  0  0
   12.3306   13.0142    2.0729 C   0  0  0  0  0
   11.5489   12.2246    1.3117 N   0  0  0  0  0
   11.4643   11.1265    2.0935 N   0  0  0  0  0
   12.7106   14.4033    1.6781 C   0  0  0  0  0
   13.5007   15.2608    2.4216 C   0  0  0  0  0
   13.5890   16.4723    1.6940 C   0  0  0  0  0
   12.8519   16.2822    0.5498 C   0  0  0  0  0
   12.3182   15.0338    0.5278 O   0  0  0  0  0
    8.9437    7.0520   -8.7877 H   0  0  0  0  0
    8.6635    8.7208   -9.2577 H   0  0  0  0  0
    8.7600    7.4736  -10.5059 H   0  0  0  0  0
    6.3236    9.4469  -10.0835 H   0  0  0  0  0
    5.0131    8.2766  -10.1192 H   0  0  0  0  0
    6.3041    8.2112  -11.3408 H   0  0  0  0  0
    7.0820    5.2896   -9.1336 H   0  0  0  0  0
    6.8928    5.7985  -10.8270 H   0  0  0  0  0
    5.5059    5.7955   -9.7159 H   0  0  0  0  0
    5.8367    7.4790   -5.8517 H   0  0  0  0  0
    4.9450    9.5556   -4.8304 H   0  0  0  0  0
    6.4244   10.3837   -5.3473 H   0  0  0  0  0
    7.7853    8.8880   -3.9043 H   0  0  0  0  0
    6.3487    8.0052   -3.4047 H   0  0  0  0  0
    5.3902   10.0838   -2.4055 H   0  0  0  0  0
    6.8270   10.9898   -2.8706 H   0  0  0  0  0
    6.7773    8.5826   -0.9708 H   0  0  0  0  0
    6.7929   10.2630   -0.4684 H   0  0  0  0  0
    9.0044   10.6107   -1.5852 H   0  0  0  0  0
    9.0442    8.9135   -2.0670 H   0  0  0  0  0
   10.2538   10.9774    0.0856 H   0  0  0  0  0
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   11.8726    7.1718    6.6310 H   0  0  0  0  0
   10.7040    7.0946    4.4447 H   0  0  0  0  0
   13.9513   15.0325    3.3783 H   0  0  0  0  0
   14.1212   17.3718    1.9704 H   0  0  0  0  0
   12.6192   16.9047   -0.3032 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  5  1  0  0  0
  2  4  1  0  0  0
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  3 39  1  0  0  0
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  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
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 31 32  2  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98828

>  <PubChem CID>
10505508

>  <Formula>
C24H27ClN6O4

>  <Molecular Weight>
498.968000

>  <IUPAC Name>
tert-butyl N-[6-[[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-6-oxohexyl]carbamate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCCCCCC(=O)NC1=NC2=C(C=C(C=C2)Cl)C3=NC(=NN31)C4=CC=CO4

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCCCCCC(=O)NC1=NC2=C(C=C(C=C2)Cl)C3=NC(=NN31)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C24H27ClN6O4/c1-24(2,3)35-23(33)26-12-6-4-5-9-19(32)28-22-27-17-11-10-15(25)14-16(17)21-29-20(30-31(21)22)18-8-7-13-34-18/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,26,33)(H,27,28,32)

>  <InChI Key>
AXNAZVNXRUWDTF-UHFFFAOYSA-N

