
 CHEMBL300279

 74 79  0  0  0  0  0  0  0  0999 V2000
    3.2141   -0.6380   -2.7011 C   0  0  0  0  0
    3.6919   -0.2434   -1.3125 C   0  0  0  0  0
    4.1313    1.2188   -1.2693 C   0  0  0  0  0
    4.6491    1.6089    0.1159 C   0  0  0  0  0
    5.1225    3.0537    0.1043 C   0  0  0  0  0
    6.3668    3.2325   -0.2154 N   0  0  0  0  0
    6.8743    4.5307   -0.2665 C   0  0  0  0  0
    6.0800    5.6436   -0.0465 C   0  0  0  0  0
    6.6210    6.9376   -0.0596 C   0  0  0  0  0
    7.9867    7.1421   -0.3234 C   0  0  0  0  0
    8.7709    6.0119   -0.6011 C   0  0  0  0  0
    8.2232    4.7232   -0.5562 C   0  0  0  0  0
    8.5338    8.5580   -0.3354 C   0  0  0  0  0
    9.9738    8.7190    0.1256 C   0  0  0  0  0
   10.3709   10.0629   -0.4554 C   0  0  0  0  0
    9.4712   10.3113   -1.5440 O   0  0  0  0  0
    8.5835    9.1520   -1.6795 N   0  0  0  0  0
    7.2967    9.7228   -2.0769 C   0  0  0  0  0
   10.2705   11.2210    0.5371 C   0  0  0  0  0
   11.2461   11.1217    1.5688 O   0  0  0  0  0
    4.6483    5.4133    0.1937 C   0  0  0  0  0
    3.8950    6.3847    0.2257 O   0  0  0  0  0
    4.2390    4.0864    0.3510 N   0  0  0  0  0
    2.8438    3.8874    0.7674 C   0  0  0  0  0
    2.6815    3.9321    2.2767 C   0  0  0  0  0
    2.7903    5.1493    2.9608 C   0  0  0  0  0
    2.7351    5.1980    4.3548 C   0  0  0  0  0
    2.5413    4.0369    5.1176 C   0  0  0  0  0
    2.3614    2.8293    4.4260 C   0  0  0  0  0
    2.4429    2.7740    3.0266 C   0  0  0  0  0
    2.5240    4.1190    6.5947 C   0  0  0  0  0
    1.6186    5.0256    7.1950 C   0  0  0  0  0
    1.5546    5.2016    8.5783 C   0  0  0  0  0
    2.3877    4.4631    9.4052 C   0  0  0  0  0
    3.2792    3.5492    8.8456 C   0  0  0  0  0
    3.3685    3.3671    7.4479 C   0  0  0  0  0
    4.3617    2.4133    6.9607 C   0  0  0  0  0
    4.6767    1.2691    7.5999 N   0  0  0  0  0
    5.6154    0.7866    6.7748 N   0  0  0  0  0
    5.9031    1.5360    5.7077 N   0  0  0  0  0
    5.1131    2.5944    5.8225 N   0  0  0  0  0
    2.9013   -1.6868   -2.7111 H   0  0  0  0  0
    4.0126   -0.5153   -3.4400 H   0  0  0  0  0
    2.3617   -0.0256   -3.0120 H   0  0  0  0  0
    4.5264   -0.8925   -1.0229 H   0  0  0  0  0
    2.8838   -0.4103   -0.5911 H   0  0  0  0  0
    3.2947    1.8662   -1.5571 H   0  0  0  0  0
    4.9201    1.3865   -2.0142 H   0  0  0  0  0
    5.5017    0.9711    0.3824 H   0  0  0  0  0
    3.8915    1.4403    0.8812 H   0  0  0  0  0
    5.9670    7.7870    0.1294 H   0  0  0  0  0
    9.8203    6.1060   -0.8669 H   0  0  0  0  0
    8.8541    3.8608   -0.7571 H   0  0  0  0  0
    7.9164    9.1740    0.3357 H   0  0  0  0  0
   10.6383    7.9622   -0.3050 H   0  0  0  0  0
   10.0811    8.6512    1.2125 H   0  0  0  0  0
   11.3939   10.0108   -0.8463 H   0  0  0  0  0
    6.5365    8.9440   -2.1911 H   0  0  0  0  0
    7.3927   10.2144   -3.0509 H   0  0  0  0  0
    6.9309   10.4659   -1.3585 H   0  0  0  0  0
    9.2743   11.2834    0.9889 H   0  0  0  0  0
   10.4336   12.1695    0.0136 H   0  0  0  0  0
   10.9616   10.4331    2.1932 H   0  0  0  0  0
    2.4555    2.9428    0.3772 H   0  0  0  0  0
    2.2092    4.6657    0.3253 H   0  0  0  0  0
    2.9383    6.0806    2.4194 H   0  0  0  0  0
    2.8662    6.1614    4.8440 H   0  0  0  0  0
    2.1822    1.9069    4.9752 H   0  0  0  0  0
    2.3277    1.8090    2.5396 H   0  0  0  0  0
    0.9453    5.6120    6.5702 H   0  0  0  0  0
    0.8546    5.9160    9.0035 H   0  0  0  0  0
    2.3486    4.5963   10.4832 H   0  0  0  0  0
    3.9282    2.9804    9.5107 H   0  0  0  0  0
    6.0855   -0.0975    6.9480 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5 23  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 52  1  0  0  0
 12 53  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
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 15 19  1  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
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 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
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 24 65  1  0  0  0
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 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 68  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 33 34  2  0  0  0
 33 71  1  0  0  0
 34 35  1  0  0  0
 34 72  1  0  0  0
 35 36  2  0  0  0
 35 73  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 74  1  0  0  0
 40 41  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL300279

>  <PubChem CID>
9937461

>  <Formula>
C31H33N7O3

>  <Molecular Weight>
551.651000

>  <IUPAC Name>
2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3CC(ON3C)CO)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)[C@@H]3C[C@@H](ON3C)CO)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

>  <InChI Std. ID>
InChI=1S/C31H33N7O3/c1-3-4-9-29-32-27-15-14-22(28-17-23(19-39)41-37(28)2)16-26(27)31(40)38(29)18-20-10-12-21(13-11-20)24-7-5-6-8-25(24)30-33-35-36-34-30/h5-8,10-16,23,28,39H,3-4,9,17-19H2,1-2H3,(H,33,34,35,36)/t23-,28+/m1/s1

>  <InChI Key>
GXGPQZSLPQKAHA-LXFBAYGMSA-N

