
 CHEMBL62936

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.4463    0.5191    3.2722 C   0  0  0  0  0
    2.8656    0.5076    2.7271 C   0  0  0  0  0
    3.0208    1.4593    1.5348 C   0  0  0  0  0
    4.4465    1.4820    1.0246 C   0  0  0  0  0
    5.2698    2.4258    1.4979 C   0  0  0  0  0
    6.6711    2.4887    1.0756 C   0  0  0  0  0
    7.3914    3.3585    1.5608 O   0  0  0  0  0
    7.0755    1.5288    0.1772 N   0  0  0  0  0
    6.2663    0.4953   -0.2758 C   0  0  0  0  0
    6.7154   -0.4141   -0.9792 O   0  0  0  0  0
    4.9182    0.5381    0.1143 N   0  0  0  0  0
    4.0236   -0.4336   -0.5413 C   0  0  0  0  0
    3.4498    0.0727   -1.8539 C   0  0  0  0  0
    4.2800    0.2727   -2.9650 C   0  0  0  0  0
    3.7718    0.7775   -4.1637 C   0  0  0  0  0
    2.4109    1.0833   -4.3022 C   0  0  0  0  0
    1.5700    0.8360   -3.2068 C   0  0  0  0  0
    2.0826    0.3442   -1.9972 C   0  0  0  0  0
    1.9037    1.6289   -5.5771 C   0  0  0  0  0
    2.0529    0.8336   -6.7373 C   0  0  0  0  0
    1.6269    1.2715   -7.9921 C   0  0  0  0  0
    1.0303    2.5169   -8.1194 C   0  0  0  0  0
    0.8599    3.3190   -6.9911 C   0  0  0  0  0
    1.2930    2.8989   -5.7141 C   0  0  0  0  0
    1.0999    3.8237   -4.5979 C   0  0  0  0  0
    0.0907    4.7155   -4.5310 N   0  0  0  0  0
    0.3710    5.3060   -3.3618 N   0  0  0  0  0
    1.4537    4.8605   -2.7212 N   0  0  0  0  0
    1.9419    3.9166   -3.5131 N   0  0  0  0  0
    8.4397    1.6036   -0.3251 C   0  0  0  0  0
    8.5347    2.4772   -1.5604 C   0  0  0  0  0
    8.7841    3.8525   -1.4410 C   0  0  0  0  0
    8.8411    4.6649   -2.5746 C   0  0  0  0  0
    8.6441    4.1135   -3.8385 C   0  0  0  0  0
    8.3874    2.7500   -3.9705 C   0  0  0  0  0
    8.3304    1.9355   -2.8380 C   0  0  0  0  0
    1.3625   -0.1634    4.1236 H   0  0  0  0  0
    0.7299    0.2007    2.5085 H   0  0  0  0  0
    1.1656    1.5211    3.6129 H   0  0  0  0  0
    3.1295   -0.5167    2.4406 H   0  0  0  0  0
    3.5540    0.7986    3.5303 H   0  0  0  0  0
    2.7306    2.4694    1.8566 H   0  0  0  0  0
    2.3123    1.2111    0.7414 H   0  0  0  0  0
    4.9588    3.1777    2.2130 H   0  0  0  0  0
    3.2222   -0.7336    0.1408 H   0  0  0  0  0
    4.5716   -1.3623   -0.7465 H   0  0  0  0  0
    5.3416    0.0456   -2.9150 H   0  0  0  0  0
    4.4584    0.9448   -4.9910 H   0  0  0  0  0
    0.5046    1.0439   -3.2803 H   0  0  0  0  0
    1.3966    0.1846   -1.1695 H   0  0  0  0  0
    2.5119   -0.1519   -6.6612 H   0  0  0  0  0
    1.7640    0.6382   -8.8647 H   0  0  0  0  0
    0.6989    2.8692   -9.0929 H   0  0  0  0  0
    0.3938    4.2961   -7.1140 H   0  0  0  0  0
   -0.2038    6.0517   -2.9811 H   0  0  0  0  0
    8.8205    0.6020   -0.5588 H   0  0  0  0  0
    9.1040    1.9996    0.4527 H   0  0  0  0  0
    8.9256    4.3015   -0.4591 H   0  0  0  0  0
    9.0315    5.7296   -2.4681 H   0  0  0  0  0
    8.6834    4.7479   -4.7201 H   0  0  0  0  0
    8.2252    2.3215   -4.9561 H   0  0  0  0  0
    8.1188    0.8746   -2.9568 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 44  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 45  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62936

>  <PubChem CID>
44305400

>  <Formula>
C28H26N6O2

>  <Molecular Weight>
478.556000

>  <IUPAC Name>
3-benzyl-6-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=CC(=O)N(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC=CC=C5

>  <Isomeric SMILES>
CCCC1=CC(=O)N(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H26N6O2/c1-2-8-23-17-26(35)34(19-20-9-4-3-5-10-20)28(36)33(23)18-21-13-15-22(16-14-21)24-11-6-7-12-25(24)27-29-31-32-30-27/h3-7,9-17H,2,8,18-19H2,1H3,(H,29,30,31,32)

>  <InChI Key>
BRSOKSKSAXCWLH-UHFFFAOYSA-N

