
 CHEMBL358121

 67 71  0  0  0  0  0  0  0  0999 V2000
    3.8925   -2.1766    2.0739 C   0  0  0  0  0
    3.5738   -1.1339    1.0148 C   0  0  0  0  0
    4.1534    0.2350    1.3775 C   0  0  0  0  0
    3.8509    1.2639    0.2807 C   0  0  0  0  0
    4.5204    2.6061    0.5204 C   0  0  0  0  0
    3.8565    3.7593    0.7252 C   0  0  0  0  0
    4.6821    4.9983    0.8236 C   0  0  0  0  0
    4.1287    6.0953    0.9106 O   0  0  0  0  0
    6.0574    4.8426    0.8070 N   0  0  0  0  0
    6.5929    3.5881    0.6959 C   0  0  0  0  0
    5.8880    2.5184    0.5199 N   0  0  0  0  0
    8.0867    3.3950    0.7993 C   0  0  0  0  0
    6.8613    6.0675    0.8923 C   0  0  0  0  0
    7.1122    6.7164   -0.4569 C   0  0  0  0  0
    6.1518    7.5657   -1.0289 C   0  0  0  0  0
    6.3671    8.1562   -2.2758 C   0  0  0  0  0
    7.5472    7.9067   -2.9700 C   0  0  0  0  0
    8.5153    7.0754   -2.4129 C   0  0  0  0  0
    8.3024    6.4891   -1.1626 C   0  0  0  0  0
    2.3623    3.9508    0.8263 C   0  0  0  0  0
    1.8687    3.9225    2.2603 C   0  0  0  0  0
    2.0756    5.0229    3.1005 C   0  0  0  0  0
    1.7226    4.9697    4.4495 C   0  0  0  0  0
    1.1254    3.8259    4.9997 C   0  0  0  0  0
    0.8644    2.7471    4.1403 C   0  0  0  0  0
    1.2460    2.7868    2.7920 C   0  0  0  0  0
    0.7873    3.7917    6.4380 C   0  0  0  0  0
   -0.0773    4.7952    6.9347 C   0  0  0  0  0
   -0.4321    4.8643    8.2824 C   0  0  0  0  0
    0.0600    3.9211    9.1723 C   0  0  0  0  0
    0.9044    2.9121    8.7106 C   0  0  0  0  0
    1.2862    2.8330    7.3530 C   0  0  0  0  0
    2.2072    1.7628    6.9751 C   0  0  0  0  0
    2.2240    0.5477    7.5593 N   0  0  0  0  0
    3.2255   -0.0286    6.8816 N   0  0  0  0  0
    3.8244    0.7273    5.9588 N   0  0  0  0  0
    3.1872    1.8885    6.0174 N   0  0  0  0  0
    3.4636   -1.8972    3.0412 H   0  0  0  0  0
    4.9740   -2.2934    2.1966 H   0  0  0  0  0
    3.4781   -3.1478    1.7849 H   0  0  0  0  0
    2.4870   -1.0598    0.8947 H   0  0  0  0  0
    3.9840   -1.4670    0.0539 H   0  0  0  0  0
    5.2365    0.1368    1.5207 H   0  0  0  0  0
    3.7328    0.5764    2.3312 H   0  0  0  0  0
    2.7669    1.3539    0.1741 H   0  0  0  0  0
    4.2097    0.8808   -0.6846 H   0  0  0  0  0
    8.3272    2.3271    0.8313 H   0  0  0  0  0
    8.4685    3.8470    1.7186 H   0  0  0  0  0
    8.5850    3.8250   -0.0689 H   0  0  0  0  0
    7.8203    5.8625    1.3775 H   0  0  0  0  0
    6.3588    6.7928    1.5458 H   0  0  0  0  0
    5.2220    7.7802   -0.5047 H   0  0  0  0  0
    5.6104    8.8094   -2.7025 H   0  0  0  0  0
    7.7132    8.3628   -3.9422 H   0  0  0  0  0
    9.4396    6.8840   -2.9518 H   0  0  0  0  0
    9.0850    5.8616   -0.7468 H   0  0  0  0  0
    1.8225    3.1985    0.2401 H   0  0  0  0  0
    2.0559    4.8980    0.3634 H   0  0  0  0  0
    2.5380    5.9314    2.7218 H   0  0  0  0  0
    1.9400    5.8316    5.0773 H   0  0  0  0  0
    0.3849    1.8483    4.5221 H   0  0  0  0  0
    1.0651    1.9140    2.1693 H   0  0  0  0  0
   -0.4846    5.5427    6.2541 H   0  0  0  0  0
   -1.0910    5.6551    8.6313 H   0  0  0  0  0
   -0.2075    3.9685   10.2248 H   0  0  0  0  0
    1.2848    2.1838    9.4260 H   0  0  0  0  0
    3.5199   -0.9845    7.0598 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
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 17 18  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
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 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL358121

>  <PubChem CID>
10743676

>  <Formula>
C30H30N6O

>  <Molecular Weight>
490.611000

>  <IUPAC Name>
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=C(C(=O)N(C(=N1)C)CC2=CC=CC=C2)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCCC1=C(C(=O)N(C(=N1)C)CC2=CC=CC=C2)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C30H30N6O/c1-3-4-14-28-27(30(37)36(21(2)31-28)20-23-10-6-5-7-11-23)19-22-15-17-24(18-16-22)25-12-8-9-13-26(25)29-32-34-35-33-29/h5-13,15-18H,3-4,14,19-20H2,1-2H3,(H,32,33,34,35)

>  <InChI Key>
HRXWSBDMOYRFOD-UHFFFAOYSA-N

