
 CHEMBL433278

 74 79  0  0  0  0  0  0  0  0999 V2000
    3.2141   -0.6463   -2.7064 C   0  0  0  0  0
    3.7035   -0.2492   -1.3225 C   0  0  0  0  0
    4.1553    1.2092   -1.2890 C   0  0  0  0  0
    4.6785    1.6021    0.0932 C   0  0  0  0  0
    5.1304    3.0538    0.0850 C   0  0  0  0  0
    6.3742    3.2549   -0.2261 N   0  0  0  0  0
    6.8594    4.5626   -0.2662 C   0  0  0  0  0
    6.0360    5.6616   -0.0741 C   0  0  0  0  0
    6.5511    6.9642   -0.0920 C   0  0  0  0  0
    7.9233    7.1839   -0.2955 C   0  0  0  0  0
    8.7482    6.0708   -0.5181 C   0  0  0  0  0
    8.2184    4.7752   -0.5019 C   0  0  0  0  0
    8.5164    8.5777   -0.2903 C   0  0  0  0  0
    8.3299    9.2912   -1.6142 C   0  0  0  0  0
    8.4960   10.7528   -1.2369 C   0  0  0  0  0
    8.2292   10.8400    0.1711 O   0  0  0  0  0
    7.8633    9.5052    0.6450 N   0  0  0  0  0
    8.4176    9.4045    1.9923 C   0  0  0  0  0
    9.9008   11.3033   -1.4881 C   0  0  0  0  0
   10.2017   11.3912   -2.8758 O   0  0  0  0  0
    4.6090    5.4047    0.1732 C   0  0  0  0  0
    3.8342    6.3571    0.2263 O   0  0  0  0  0
    4.2265    4.0702    0.3270 N   0  0  0  0  0
    2.8377    3.8425    0.7533 C   0  0  0  0  0
    2.6986    3.7767    2.2639 C   0  0  0  0  0
    2.9421    4.9111    3.0486 C   0  0  0  0  0
    2.9034    4.8392    4.4429 C   0  0  0  0  0
    2.5984    3.6382    5.1014 C   0  0  0  0  0
    2.2747    2.5253    4.3121 C   0  0  0  0  0
    2.3345    2.5893    2.9129 C   0  0  0  0  0
    2.6088    3.5833    6.5778 C   0  0  0  0  0
    1.7125    4.4399    7.2618 C   0  0  0  0  0
    1.6655    4.5049    8.6543 C   0  0  0  0  0
    2.5101    3.7042    9.4062 C   0  0  0  0  0
    3.3956    2.8407    8.7613 C   0  0  0  0  0
    3.4699    2.7627    7.3506 C   0  0  0  0  0
    4.4634    1.8432    6.7822 C   0  0  0  0  0
    5.0634    0.8624    7.4898 N   0  0  0  0  0
    5.8597    0.3366    6.5508 N   0  0  0  0  0
    5.7948    0.8983    5.3432 N   0  0  0  0  0
    4.9178    1.8812    5.4836 N   0  0  0  0  0
    2.8945   -1.6930   -2.7101 H   0  0  0  0  0
    4.0085   -0.5313   -3.4508 H   0  0  0  0  0
    2.3636   -0.0296   -3.0138 H   0  0  0  0  0
    4.5341   -0.9039   -1.0340 H   0  0  0  0  0
    2.8978   -0.4059   -0.5960 H   0  0  0  0  0
    3.3232    1.8610   -1.5801 H   0  0  0  0  0
    4.9441    1.3671   -2.0355 H   0  0  0  0  0
    5.5409    0.9744    0.3518 H   0  0  0  0  0
    3.9284    1.4220    0.8630 H   0  0  0  0  0
    5.8821    7.8074    0.0757 H   0  0  0  0  0
    9.8142    6.1983   -0.6937 H   0  0  0  0  0
    8.8707    3.9201   -0.6621 H   0  0  0  0  0
    9.5916    8.5173   -0.0686 H   0  0  0  0  0
    7.3163    9.1356   -2.0077 H   0  0  0  0  0
    9.0264    8.9488   -2.3858 H   0  0  0  0  0
    7.7640   11.3629   -1.7789 H   0  0  0  0  0
    8.2471    8.4073    2.4114 H   0  0  0  0  0
    7.9161   10.1192    2.6538 H   0  0  0  0  0
    9.4930    9.6146    2.0180 H   0  0  0  0  0
   10.6674   10.6974   -0.9920 H   0  0  0  0  0
    9.9816   12.3103   -1.0643 H   0  0  0  0  0
   10.3824   10.4960   -3.2071 H   0  0  0  0  0
    2.4520    2.9248    0.3005 H   0  0  0  0  0
    2.1903    4.6460    0.3814 H   0  0  0  0  0
    3.1840    5.8661    2.5869 H   0  0  0  0  0
    3.1352    5.7350    5.0162 H   0  0  0  0  0
    2.0093    1.5813    4.7837 H   0  0  0  0  0
    2.1116    1.6902    2.3431 H   0  0  0  0  0
    1.0360    5.0778    6.6929 H   0  0  0  0  0
    0.9723    5.1831    9.1452 H   0  0  0  0  0
    2.4874    3.7494   10.4917 H   0  0  0  0  0
    4.0518    2.2267    9.3777 H   0  0  0  0  0
    6.4805   -0.4443    6.7427 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
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 11 12  2  0  0  0
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 12 53  1  0  0  0
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 15 19  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  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
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
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 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>
CHEMBL433278

>  <PubChem CID>
44297046

>  <Formula>
C31H33N7O3

>  <Molecular Weight>
551.651000

>  <IUPAC Name>
2-butyl-6-[(3R,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-QDPGVEIFSA-N

