
 CHEMBL51606

 74 80  0  0  0  0  0  0  0  0999 V2000
    2.7871   -0.4166   -3.1752 C   0  0  0  0  0
    3.3728   -0.2124   -1.7865 C   0  0  0  0  0
    3.8272    1.2311   -1.5833 C   0  0  0  0  0
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    5.0016    2.8557   -0.1060 C   0  0  0  0  0
    6.2183    3.0369   -0.5183 N   0  0  0  0  0
    6.7629    4.3200   -0.4740 C   0  0  0  0  0
    6.0211    5.4258   -0.0945 C   0  0  0  0  0
    6.6004    6.7008   -0.0250 C   0  0  0  0  0
    7.9516    6.8986   -0.3657 C   0  0  0  0  0
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    8.0980    4.5034   -0.8245 C   0  0  0  0  0
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   10.0393    8.3492   -0.0767 C   0  0  0  0  0
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   11.6412    9.5683   -1.3774 C   0  0  0  0  0
   11.3745   10.3002   -0.1815 O   0  0  0  0  0
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    7.1704    9.0055   -2.2394 C   0  0  0  0  0
    4.6076    5.2056    0.2425 C   0  0  0  0  0
    3.8849    6.1828    0.4189 O   0  0  0  0  0
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    2.8436    3.6693    0.8982 C   0  0  0  0  0
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    3.3372    4.5649    4.5797 C   0  0  0  0  0
    3.1701    3.3351    5.2307 C   0  0  0  0  0
    2.8040    2.2259    4.4533 C   0  0  0  0  0
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    3.3793    3.2410    6.6889 C   0  0  0  0  0
    2.5500    4.0236    7.5249 C   0  0  0  0  0
    2.6955    4.0263    8.9127 C   0  0  0  0  0
    3.6707    3.2366    9.5040 C   0  0  0  0  0
    4.4958    2.4450    8.7053 C   0  0  0  0  0
    4.3728    2.4365    7.2987 C   0  0  0  0  0
    5.3086    1.6036    6.5439 C   0  0  0  0  0
    5.8389    0.4567    7.0150 N   0  0  0  0  0
    6.6138    0.1090    5.9791 N   0  0  0  0  0
    6.6074    0.9386    4.9336 N   0  0  0  0  0
    5.7831    1.9133    5.2895 N   0  0  0  0  0
    2.4623   -1.4540   -3.3020 H   0  0  0  0  0
    3.5297   -0.1973   -3.9495 H   0  0  0  0  0
    1.9216    0.2338   -3.3363 H   0  0  0  0  0
    4.2211   -0.8937   -1.6527 H   0  0  0  0  0
    2.6213   -0.4754   -1.0334 H   0  0  0  0  0
    2.9729    1.9089   -1.6995 H   0  0  0  0  0
    4.5437    1.5020   -2.3696 H   0  0  0  0  0
    5.3237    0.7459   -0.1002 H   0  0  0  0  0
    3.7795    1.1955    0.5917 H   0  0  0  0  0
    5.9895    7.5436    0.2976 H   0  0  0  0  0
    9.7274    5.8477   -1.0702 H   0  0  0  0  0
    8.6887    3.6439   -1.1325 H   0  0  0  0  0
    8.0401    8.7998    0.5883 H   0  0  0  0  0
   10.4840    7.5192    0.4816 H   0  0  0  0  0
   11.0108    7.5609   -1.8751 H   0  0  0  0  0
   12.6465    9.1449   -1.2832 H   0  0  0  0  0
   11.6169   10.2532   -2.2300 H   0  0  0  0  0
    7.1539    9.7502   -3.0428 H   0  0  0  0  0
    6.2798    9.1886   -1.6292 H   0  0  0  0  0
    7.0930    8.0180   -2.7056 H   0  0  0  0  0
    2.3730    2.7827    0.4645 H   0  0  0  0  0
    2.1857    4.5070    0.6353 H   0  0  0  0  0
    3.3328    5.6506    2.7400 H   0  0  0  0  0
    3.6108    5.4531    5.1464 H   0  0  0  0  0
    2.6446    1.2588    4.9259 H   0  0  0  0  0
    2.4217    1.4360    2.4957 H   0  0  0  0  0
    1.7737    4.6485    7.0839 H   0  0  0  0  0
    2.0480    4.6476    9.5261 H   0  0  0  0  0
    3.7955    3.2365   10.5837 H   0  0  0  0  0
    5.2596    1.8371    9.1890 H   0  0  0  0  0
    7.1776   -0.7361    5.9849 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
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  1 46  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  3 50  1  0  0  0
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  5 25  1  0  0  0
  5  6  2  0  0  0
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  7 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL51606

>  <PubChem CID>
22850890

>  <Formula>
C32H31N7O4

>  <Molecular Weight>
577.645000

>  <IUPAC Name>
(3R,3aS,6aR)-3-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2-methyl-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-4-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3C4C(COC4=O)ON3C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)[C@H]3[C@H]4[C@H](COC4=O)ON3C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C32H31N7O4/c1-3-4-9-27-33-25-15-14-21(29-28-26(43-38(29)2)18-42-32(28)41)16-24(25)31(40)39(27)17-19-10-12-20(13-11-19)22-7-5-6-8-23(22)30-34-36-37-35-30/h5-8,10-16,26,28-29H,3-4,9,17-18H2,1-2H3,(H,34,35,36,37)/t26-,28+,29-/m0/s1

>  <InChI Key>
GZKMGJWQSRSTMU-MKYKQAKUSA-N

