
 CHEMBL62269

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.2462    0.4367    3.1745 C   0  0  0  0  0
    2.7007    0.3607    2.7390 C   0  0  0  0  0
    2.9699    1.2501    1.5202 C   0  0  0  0  0
    4.4375    1.2546    1.1510 C   0  0  0  0  0
    5.2181    2.1859    1.7114 C   0  0  0  0  0
    6.6478    2.2449    1.4131 C   0  0  0  0  0
    7.3374    3.0842    1.9870 O   0  0  0  0  0
    7.1164    1.3319    0.5004 N   0  0  0  0  0
    6.3593    0.2906   -0.0174 C   0  0  0  0  0
    6.8756   -0.6158   -0.6777 O   0  0  0  0  0
    4.9863    0.3134    0.2805 N   0  0  0  0  0
    4.1567   -0.6815   -0.4201 C   0  0  0  0  0
    3.6269   -0.1974   -1.7584 C   0  0  0  0  0
    4.5027    0.0897   -2.8140 C   0  0  0  0  0
    4.0224    0.5452   -4.0444 C   0  0  0  0  0
    2.6499    0.7206   -4.2658 C   0  0  0  0  0
    1.7700    0.3987   -3.2219 C   0  0  0  0  0
    2.2512   -0.0516   -1.9847 C   0  0  0  0  0
    2.1658    1.2119   -5.5700 C   0  0  0  0  0
    2.3973    0.4022   -6.7055 C   0  0  0  0  0
    1.9814    0.7870   -7.9810 C   0  0  0  0  0
    1.3154    1.9918   -8.1536 C   0  0  0  0  0
    1.0678    2.8078   -7.0497 C   0  0  0  0  0
    1.4890    2.4415   -5.7526 C   0  0  0  0  0
    1.2142    3.3750   -4.6611 C   0  0  0  0  0
    0.1562    4.2111   -4.6389 N   0  0  0  0  0
    0.3734    4.8387   -3.4759 N   0  0  0  0  0
    1.4622    4.4685   -2.7993 N   0  0  0  0  0
    2.0208    3.5358   -3.5573 N   0  0  0  0  0
    8.4920    1.4922    0.0463 C   0  0  0  0  0
    8.4610    2.5168   -1.0982 C   0  0  0  0  0
    7.8274    2.2499   -2.1269 O   0  0  0  0  0
    9.0781    3.7578   -0.9425 N   0  0  0  0  0
    8.7596    4.7766   -1.9321 C   0  0  0  0  0
    9.6507    4.2588    0.2989 C   0  0  0  0  0
    1.0796   -0.2018    4.0477 H   0  0  0  0  0
    0.5788    0.1029    2.3743 H   0  0  0  0  0
    0.9728    1.4610    3.4480 H   0  0  0  0  0
    2.9561   -0.6815    2.5171 H   0  0  0  0  0
    3.3350    0.6710    3.5788 H   0  0  0  0  0
    2.6539    2.2756    1.7596 H   0  0  0  0  0
    2.3376    0.9604    0.6784 H   0  0  0  0  0
    4.8466    2.9315    2.4037 H   0  0  0  0  0
    3.3361   -1.0041    0.2288 H   0  0  0  0  0
    4.7401   -1.5936   -0.5995 H   0  0  0  0  0
    5.5780   -0.0291   -2.6975 H   0  0  0  0  0
    4.7404    0.7774   -4.8290 H   0  0  0  0  0
    0.6967    0.5098   -3.3611 H   0  0  0  0  0
    1.5343   -0.2801   -1.2001 H   0  0  0  0  0
    2.9119   -0.5517   -6.5924 H   0  0  0  0  0
    2.1800    0.1441   -8.8347 H   0  0  0  0  0
    0.9909    2.3016   -9.1435 H   0  0  0  0  0
    0.5496    3.7529   -7.2074 H   0  0  0  0  0
   -0.2517    5.5584   -3.1252 H   0  0  0  0  0
    8.8949    0.5586   -0.3608 H   0  0  0  0  0
    9.1262    1.7744    0.8833 H   0  0  0  0  0
    8.6054    4.3403   -2.9228 H   0  0  0  0  0
    9.5760    5.5017   -1.9950 H   0  0  0  0  0
    7.8405    5.2843   -1.6217 H   0  0  0  0  0
   10.0909    3.4673    0.9033 H   0  0  0  0  0
    8.8712    4.7737    0.8661 H   0  0  0  0  0
   10.4477    4.9707    0.0625 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
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 30 55  1  0  0  0
 30 56  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62269

>  <PubChem CID>
10457566

>  <Formula>
C25H27N7O3

>  <Molecular Weight>
473.537000

>  <IUPAC Name>
2-[2,6-dioxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]-N,N-dimethylacetamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=CC(=O)N(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=O)N(C)C

>  <Isomeric SMILES>
CCCC1=CC(=O)N(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C25H27N7O3/c1-4-7-19-14-22(33)32(16-23(34)30(2)3)25(35)31(19)15-17-10-12-18(13-11-17)20-8-5-6-9-21(20)24-26-28-29-27-24/h5-6,8-14H,4,7,15-16H2,1-3H3,(H,26,27,28,29)

>  <InChI Key>
CBTOFFZALGYFNR-UHFFFAOYSA-N

