
 CHEMBL308239

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.0103   -0.2217    2.2227 C   0  0  0  0  0
    2.7779    0.2227    0.9876 C   0  0  0  0  0
    3.6311    1.4570    1.2741 C   0  0  0  0  0
    4.3679    1.9291    0.0220 C   0  0  0  0  0
    5.0527    3.2366    0.2983 C   0  0  0  0  0
    4.4307    4.3747    0.1799 N   0  0  0  0  0
    5.3664    5.3066    0.5464 N   0  0  0  0  0
    6.5687    4.6783    0.8601 C   0  0  0  0  0
    7.6260    5.2180    1.1462 O   0  0  0  0  0
    6.3257    3.3337    0.7205 N   0  0  0  0  0
    7.3296    2.3061    0.9134 C   0  0  0  0  0
    8.0883    1.9583   -0.3507 C   0  0  0  0  0
    8.7580    2.9447   -1.0857 C   0  0  0  0  0
    9.4838    2.6157   -2.2336 C   0  0  0  0  0
    9.5888    1.2877   -2.6731 C   0  0  0  0  0
    8.9398    0.2980   -1.9191 C   0  0  0  0  0
    8.1928    0.6281   -0.7794 C   0  0  0  0  0
   10.4045    0.9596   -3.8619 C   0  0  0  0  0
   11.7725    1.3212   -3.8370 C   0  0  0  0  0
   12.6278    1.0542   -4.9071 C   0  0  0  0  0
   12.1400    0.4064   -6.0320 C   0  0  0  0  0
   10.7981    0.0300   -6.0826 C   0  0  0  0  0
    9.9138    0.3025   -5.0152 C   0  0  0  0  0
    8.5184   -0.0998   -5.1772 C   0  0  0  0  0
    8.1270   -1.1786   -5.8843 N   0  0  0  0  0
    6.7983   -1.0880   -5.7413 N   0  0  0  0  0
    6.3522   -0.0539   -5.0238 N   0  0  0  0  0
    7.4487    0.5984   -4.6647 N   0  0  0  0  0
    5.1911    6.7245    0.3118 C   0  0  0  0  0
    5.6999    7.1809   -1.0731 C   0  0  0  0  0
    4.7706    6.7257   -2.1888 C   0  0  0  0  0
    3.5998    7.4371   -2.4959 C   0  0  0  0  0
    2.7427    6.9950   -3.5045 C   0  0  0  0  0
    3.0391    5.8313   -4.2113 C   0  0  0  0  0
    4.1942    5.1111   -3.9135 C   0  0  0  0  0
    5.0572    5.5565   -2.9109 C   0  0  0  0  0
    5.8022    8.6195   -1.0508 O   0  0  0  0  0
    6.6543    9.1310   -2.0774 C   0  0  0  0  0
    6.6649   10.6506   -1.9666 C   0  0  0  0  0
    7.5140   11.2915   -3.0496 C   0  0  0  0  0
    1.4015   -1.1022    1.9947 H   0  0  0  0  0
    1.3412    0.5704    2.5745 H   0  0  0  0  0
    2.6935   -0.4813    3.0376 H   0  0  0  0  0
    2.0643    0.4418    0.1845 H   0  0  0  0  0
    3.4150   -0.5990    0.6413 H   0  0  0  0  0
    4.3539    1.2357    2.0689 H   0  0  0  0  0
    2.9902    2.2635    1.6531 H   0  0  0  0  0
    3.6608    2.0843   -0.8002 H   0  0  0  0  0
    5.0915    1.1771   -0.3036 H   0  0  0  0  0
    6.8296    1.4154    1.3094 H   0  0  0  0  0
    8.0494    2.6445    1.6677 H   0  0  0  0  0
    8.7383    3.9857   -0.7716 H   0  0  0  0  0
    9.9796    3.4141   -2.7832 H   0  0  0  0  0
    9.0110   -0.7468   -2.2145 H   0  0  0  0  0
    7.7027   -0.1720   -0.2289 H   0  0  0  0  0
   12.1851    1.8174   -2.9588 H   0  0  0  0  0
   13.6724    1.3507   -4.8556 H   0  0  0  0  0
   12.7978    0.1942   -6.8707 H   0  0  0  0  0
   10.4335   -0.4740   -6.9771 H   0  0  0  0  0
    6.1626   -1.7641   -6.1553 H   0  0  0  0  0
    5.7587    7.2546    1.0863 H   0  0  0  0  0
    4.1357    6.9806    0.4627 H   0  0  0  0  0
    6.7055    6.7703   -1.2362 H   0  0  0  0  0
    3.3530    8.3431   -1.9460 H   0  0  0  0  0
    1.8403    7.5557   -3.7324 H   0  0  0  0  0
    2.3661    5.4817   -4.9893 H   0  0  0  0  0
    4.4206    4.1957   -4.4546 H   0  0  0  0  0
    5.9448    4.9706   -2.6818 H   0  0  0  0  0
    6.2831    8.8317   -3.0636 H   0  0  0  0  0
    7.6676    8.7358   -1.9429 H   0  0  0  0  0
    7.0383   10.9434   -0.9780 H   0  0  0  0  0
    5.6381   11.0312   -2.0261 H   0  0  0  0  0
    8.5508   10.9453   -2.9927 H   0  0  0  0  0
    7.5123   12.3803   -2.9383 H   0  0  0  0  0
    7.1255   11.0520   -4.0447 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 54  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 37  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
 39 40  1  0  0  0
 39 71  1  0  0  0
 39 72  1  0  0  0
 40 73  1  0  0  0
 40 74  1  0  0  0
 40 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL308239

>  <PubChem CID>
14951085

>  <Formula>
C31H35N7O2

>  <Molecular Weight>
537.668000

>  <IUPAC Name>
5-butyl-2-(2-phenyl-2-propoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(C5=CC=CC=C5)OCCC

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(C5=CC=CC=C5)OCCC

>  <InChI Std. ID>
InChI=1S/C31H35N7O2/c1-3-5-15-29-34-38(22-28(40-20-4-2)25-11-7-6-8-12-25)31(39)37(29)21-23-16-18-24(19-17-23)26-13-9-10-14-27(26)30-32-35-36-33-30/h6-14,16-19,28H,3-5,15,20-22H2,1-2H3,(H,32,33,35,36)

>  <InChI Key>
BDNZRTTUCHGDRE-UHFFFAOYSA-N

