
 CHEMBL108981

 84 89  0  0  0  0  0  0  0  0999 V2000
    0.3692    0.5911   -1.9545 C   0  0  0  0  0
    1.8723    0.8023   -1.8935 C   0  0  0  0  0
    2.3776    0.8938   -0.4522 C   0  0  0  0  0
    3.8959    0.9745   -0.4511 C   0  0  0  0  0
    4.5345   -0.1375   -0.2510 N   0  0  0  0  0
    5.9276   -0.1229   -0.2994 C   0  0  0  0  0
    6.6362    0.9573   -0.7900 C   0  0  0  0  0
    8.0372    0.9325   -0.9005 C   0  0  0  0  0
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    8.0519   -1.2271    0.1045 C   0  0  0  0  0
    6.6470   -1.2205    0.1533 C   0  0  0  0  0
   10.2284   -0.1671   -0.5113 N   0  0  0  0  0
   10.9654    1.0652   -0.8185 C   0  0  0  0  0
   11.2425    1.9635    0.3685 C   0  0  0  0  0
   12.3736    1.7452    1.1707 C   0  0  0  0  0
   12.6714    2.5950    2.2374 C   0  0  0  0  0
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   11.0451   -1.2886   -0.3001 C   0  0  0  0  0
   12.2448   -1.2134   -0.0433 O   0  0  0  0  0
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    4.5023    4.6644    3.5375 C   0  0  0  0  0
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    4.7692    4.9601    4.9589 C   0  0  0  0  0
    5.1341    6.2815    5.3012 C   0  0  0  0  0
    5.4057    6.6513    6.6194 C   0  0  0  0  0
    5.3116    5.7089    7.6336 C   0  0  0  0  0
    4.9495    4.3978    7.3258 C   0  0  0  0  0
    4.6828    4.0005    5.9976 C   0  0  0  0  0
    4.3518    2.5954    5.7658 C   0  0  0  0  0
    3.7113    1.8174    6.6630 N   0  0  0  0  0
    3.6844    0.6564    5.9923 N   0  0  0  0  0
    4.2503    0.6601    4.7848 N   0  0  0  0  0
    4.6963    1.8982    4.6308 N   0  0  0  0  0
    0.0400    0.5196   -2.9962 H   0  0  0  0  0
   -0.1638    1.4237   -1.4855 H   0  0  0  0  0
    0.0823   -0.3345   -1.4454 H   0  0  0  0  0
    2.1320    1.7122   -2.4468 H   0  0  0  0  0
    2.3716   -0.0268   -2.4101 H   0  0  0  0  0
    2.0776   -0.0035    0.1032 H   0  0  0  0  0
    1.9280    1.7421    0.0641 H   0  0  0  0  0
    8.5018    1.8106   -1.3315 H   0  0  0  0  0
    8.5366   -2.0879    0.5539 H   0  0  0  0  0
    6.1166   -2.0693    0.5781 H   0  0  0  0  0
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   11.9328    0.7990   -1.2687 H   0  0  0  0  0
   13.0457    0.9150    0.9605 H   0  0  0  0  0
   13.5567    2.4145    2.8411 H   0  0  0  0  0
   12.0720    4.3375    3.3489 H   0  0  0  0  0
   10.0593    4.7445    1.9573 H   0  0  0  0  0
    9.5360    3.2721    0.0667 H   0  0  0  0  0
   10.5816   -4.4287    0.0527 H   0  0  0  0  0
   12.0434   -3.5120    0.3592 H   0  0  0  0  0
   10.9356   -4.3523   -2.3875 H   0  0  0  0  0
   13.5260   -2.8467   -1.7813 H   0  0  0  0  0
   12.1216   -2.2303   -2.6781 H   0  0  0  0  0
   13.0885   -3.5400   -3.3492 H   0  0  0  0  0
   13.4139   -5.3214   -0.8551 H   0  0  0  0  0
   12.9320   -5.8479   -2.4767 H   0  0  0  0  0
   11.9122   -6.2353   -1.0836 H   0  0  0  0  0
    2.8198    3.4269   -0.8636 H   0  0  0  0  0
    4.3248    4.2024   -1.2997 H   0  0  0  0  0
    6.1258    4.5667    0.5409 H   0  0  0  0  0
    6.5140    5.1247    2.8854 H   0  0  0  0  0
    2.4192    4.1462    3.8049 H   0  0  0  0  0
    2.0334    3.5446    1.4677 H   0  0  0  0  0
    5.2039    7.0414    4.5237 H   0  0  0  0  0
    5.6883    7.6753    6.8497 H   0  0  0  0  0
    5.5224    5.9877    8.6627 H   0  0  0  0  0
    4.8888    3.6707    8.1349 H   0  0  0  0  0
    3.2594   -0.1814    6.3795 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL108981

>  <PubChem CID>
44338834

>  <Formula>
C37H37N7O3

>  <Molecular Weight>
627.749000

>  <IUPAC Name>
2-methylpropyl N-benzyl-N-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]carbamate

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)N(CC3=CC=CC=C3)C(=O)OCC(C)C)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2)N(CC3=CC=CC=C3)C(=O)OCC(C)C)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

>  <InChI Std. ID>
InChI=1S/C37H37N7O3/c1-4-10-34-38-33-20-19-29(43(37(46)47-24-25(2)3)22-26-11-6-5-7-12-26)21-32(33)36(45)44(34)23-27-15-17-28(18-16-27)30-13-8-9-14-31(30)35-39-41-42-40-35/h5-9,11-21,25H,4,10,22-24H2,1-3H3,(H,39,40,41,42)

>  <InChI Key>
BLKGBLIWUFMXLD-UHFFFAOYSA-N

