
 CHEMBL39542

 68 74  0  0  0  0  0  0  0  0999 V2000
   -1.0987   -0.8956    0.7843 C   0  0  0  0  0
   -0.1121   -1.0955    1.7510 C   0  0  0  0  0
    1.2204   -0.8084    1.4555 C   0  0  0  0  0
    1.5574   -0.3139    0.1925 C   0  0  0  0  0
    0.5821   -0.1669   -0.7934 C   0  0  0  0  0
   -0.7526   -0.4370   -0.4880 C   0  0  0  0  0
    2.9734   -0.0914   -0.1203 C   0  0  0  0  0
    3.7947   -1.0900   -0.1145 N   0  0  0  0  0
    5.1536   -0.5275   -0.4524 C   0  0  0  0  0
    4.8281    0.9845   -0.6072 C   0  0  0  0  0
    5.6289    1.8959   -0.8127 O   0  0  0  0  0
    3.4812    1.1301   -0.4002 N   0  0  0  0  0
    2.8391    2.4399   -0.3176 C   0  0  0  0  0
    2.4382    2.9904   -1.6676 C   0  0  0  0  0
    1.1200    2.8947   -2.1207 C   0  0  0  0  0
    0.7873    3.2586   -3.4288 C   0  0  0  0  0
    1.7472    3.7823   -4.3115 C   0  0  0  0  0
    3.0383    3.9916   -3.8054 C   0  0  0  0  0
    3.3860    3.5787   -2.5131 C   0  0  0  0  0
    1.3878    4.0768   -5.7198 C   0  0  0  0  0
    0.2258    4.8456   -5.9665 C   0  0  0  0  0
   -0.2124    5.1336   -7.2610 C   0  0  0  0  0
    0.5106    4.6758   -8.3522 C   0  0  0  0  0
    1.6713    3.9335   -8.1452 C   0  0  0  0  0
    2.1202    3.6167   -6.8446 C   0  0  0  0  0
    3.3227    2.7944   -6.7426 C   0  0  0  0  0
    4.3994    2.9366   -7.5416 N   0  0  0  0  0
    5.1898    1.9730   -7.0456 N   0  0  0  0  0
    4.6754    1.2455   -6.0515 N   0  0  0  0  0
    3.4690    1.7568   -5.8525 N   0  0  0  0  0
    5.6341   -1.1246   -1.8003 C   0  0  0  0  0
    6.9723   -1.0928   -2.2263 C   0  0  0  0  0
    7.3604   -1.5999   -3.4746 C   0  0  0  0  0
    6.4125   -2.1418   -4.3369 C   0  0  0  0  0
    5.0805   -2.1772   -3.9519 C   0  0  0  0  0
    4.6975   -1.6750   -2.7030 C   0  0  0  0  0
    6.0909   -0.7501    0.7656 C   0  0  0  0  0
    5.7049   -1.5897    1.8309 C   0  0  0  0  0
    6.5076   -1.7522    2.9641 C   0  0  0  0  0
    7.7363   -1.1075    3.0456 C   0  0  0  0  0
    8.1478   -0.2785    2.0076 C   0  0  0  0  0
    7.3232   -0.0821    0.8949 C   0  0  0  0  0
   -2.1369   -1.1231    1.0153 H   0  0  0  0  0
   -0.3790   -1.4908    2.7281 H   0  0  0  0  0
    1.9936   -0.9920    2.1976 H   0  0  0  0  0
    0.8576    0.1268   -1.8029 H   0  0  0  0  0
   -1.5206   -0.3131   -1.2478 H   0  0  0  0  0
    3.5341    3.1417    0.1601 H   0  0  0  0  0
    1.9634    2.3746    0.3377 H   0  0  0  0  0
    0.3383    2.5036   -1.4752 H   0  0  0  0  0
   -0.2351    3.0975   -3.7655 H   0  0  0  0  0
    3.8114    4.4348   -4.4300 H   0  0  0  0  0
    4.4179    3.6982   -2.1860 H   0  0  0  0  0
   -0.3567    5.2327   -5.1312 H   0  0  0  0  0
   -1.1181    5.7156   -7.4115 H   0  0  0  0  0
    0.1757    4.8921   -9.3633 H   0  0  0  0  0
    2.2276    3.5797   -9.0126 H   0  0  0  0  0
    6.1233    1.7969   -7.4056 H   0  0  0  0  0
    7.7542   -0.6713   -1.6062 H   0  0  0  0  0
    8.4044   -1.5607   -3.7716 H   0  0  0  0  0
    6.7098   -2.5285   -5.3068 H   0  0  0  0  0
    4.3278   -2.5871   -4.6212 H   0  0  0  0  0
    3.6412   -1.7200   -2.4492 H   0  0  0  0  0
    4.7543   -2.1189    1.8005 H   0  0  0  0  0
    6.1684   -2.3847    3.7802 H   0  0  0  0  0
    8.3683   -1.2454    3.9184 H   0  0  0  0  0
    9.1071    0.2290    2.0657 H   0  0  0  0  0
    7.6604    0.6156    0.1305 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  2  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 46  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 31  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 36  2  0  0  0
 35 62  1  0  0  0
 36 63  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 64  1  0  0  0
 39 40  2  0  0  0
 39 65  1  0  0  0
 40 41  1  0  0  0
 40 66  1  0  0  0
 41 42  2  0  0  0
 41 67  1  0  0  0
 42 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39542

>  <PubChem CID>
44285212

>  <Formula>
C35H26N6O

>  <Molecular Weight>
546.634000

>  <IUPAC Name>
2,5,5-triphenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)N2CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)(C6=CC=CC=C6)C7=CC=CC=C7

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)N2CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)(C6=CC=CC=C6)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C35H26N6O/c42-34-35(28-14-6-2-7-15-28,29-16-8-3-9-17-29)36-33(27-12-4-1-5-13-27)41(34)24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-37-39-40-38-32/h1-23H,24H2,(H,37,38,39,40)

>  <InChI Key>
BJZSOIKHHJHEQZ-UHFFFAOYSA-N

