
 CHEMBL313222

 68 72  0  0  0  0  0  0  0  0999 V2000
    3.2518   -0.0675    3.6215 C   0  0  0  0  0
    3.3087    0.3371    2.1565 C   0  0  0  0  0
    4.1897    1.5678    1.9535 C   0  0  0  0  0
    4.2489    1.9833    0.4836 C   0  0  0  0  0
    5.0929    3.2166    0.3414 C   0  0  0  0  0
    4.5861    4.4173    0.4066 N   0  0  0  0  0
    5.6767    5.2405    0.3073 N   0  0  0  0  0
    6.8390    4.4873    0.1500 C   0  0  0  0  0
    7.9726    4.9052   -0.0212 O   0  0  0  0  0
    6.4303    3.1778    0.1979 N   0  0  0  0  0
    7.3232    2.0477    0.0318 C   0  0  0  0  0
    7.3999    1.5409   -1.3931 C   0  0  0  0  0
    7.6180    2.4141   -2.4661 C   0  0  0  0  0
    7.7080    1.9314   -3.7751 C   0  0  0  0  0
    7.6115    0.5595   -4.0548 C   0  0  0  0  0
    7.4321   -0.3151   -2.9725 C   0  0  0  0  0
    7.3192    0.1676   -1.6619 C   0  0  0  0  0
    7.7427    0.0688   -5.4437 C   0  0  0  0  0
    8.9330    0.3846   -6.1406 C   0  0  0  0  0
    9.1567   -0.0371   -7.4522 C   0  0  0  0  0
    8.1971   -0.7973   -8.1032 C   0  0  0  0  0
    7.0164   -1.1309   -7.4404 C   0  0  0  0  0
    6.7656   -0.7038   -6.1173 C   0  0  0  0  0
    5.4841   -1.0776   -5.5215 C   0  0  0  0  0
    4.8209   -2.2124   -5.8222 N   0  0  0  0  0
    3.7379   -2.0681   -5.0475 N   0  0  0  0  0
    3.6824   -0.9544   -4.3136 N   0  0  0  0  0
    4.7935   -0.2998   -4.6203 N   0  0  0  0  0
    5.5671    6.6722    0.1659 C   0  0  0  0  0
    5.3867    7.0780   -1.2947 C   0  0  0  0  0
    5.3097    8.5975   -1.4356 C   0  0  0  0  0
    5.1516    9.0167   -2.8756 C   0  0  0  0  0
    3.8767    9.1493   -3.4414 C   0  0  0  0  0
    3.7320    9.5196   -4.7794 C   0  0  0  0  0
    4.8589    9.7555   -5.5646 C   0  0  0  0  0
    6.1316    9.6186   -5.0136 C   0  0  0  0  0
    6.2783    9.2484   -3.6759 C   0  0  0  0  0
    2.6159   -0.9493    3.7475 H   0  0  0  0  0
    2.8391    0.7394    4.2358 H   0  0  0  0  0
    4.2496   -0.3110    4.0003 H   0  0  0  0  0
    2.2925    0.5436    1.8010 H   0  0  0  0  0
    3.6968   -0.5006    1.5659 H   0  0  0  0  0
    5.2007    1.3638    2.3264 H   0  0  0  0  0
    3.8021    2.4004    2.5547 H   0  0  0  0  0
    3.2419    2.2040    0.1106 H   0  0  0  0  0
    4.6584    1.1740   -0.1279 H   0  0  0  0  0
    6.9754    1.2466    0.6924 H   0  0  0  0  0
    8.3316    2.3328    0.3537 H   0  0  0  0  0
    7.7248    3.4844   -2.3030 H   0  0  0  0  0
    7.8577    2.6453   -4.5833 H   0  0  0  0  0
    7.3720   -1.3883   -3.1424 H   0  0  0  0  0
    7.1695   -0.5469   -0.8554 H   0  0  0  0  0
    9.7104    0.9675   -5.6470 H   0  0  0  0  0
   10.0816    0.2277   -7.9583 H   0  0  0  0  0
    8.3616   -1.1307   -9.1245 H   0  0  0  0  0
    6.2731   -1.7249   -7.9712 H   0  0  0  0  0
    2.9976   -2.7634   -5.0181 H   0  0  0  0  0
    6.4833    7.1215    0.5649 H   0  0  0  0  0
    4.7243    7.0144    0.7766 H   0  0  0  0  0
    4.4766    6.6144   -1.6968 H   0  0  0  0  0
    6.2196    6.6864   -1.8932 H   0  0  0  0  0
    6.2127    9.0629   -1.0203 H   0  0  0  0  0
    4.4709    8.9907   -0.8474 H   0  0  0  0  0
    2.9881    8.9615   -2.8429 H   0  0  0  0  0
    2.7392    9.6206   -5.2096 H   0  0  0  0  0
    4.7453   10.0418   -6.6067 H   0  0  0  0  0
    7.0111    9.7971   -5.6265 H   0  0  0  0  0
    7.2781    9.1387   -3.2616 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 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 47  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  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 57  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 37  2  0  0  0
 36 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313222

>  <PubChem CID>
14956804

>  <Formula>
C29H31N7O

>  <Molecular Weight>
493.615000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CCCC5=CC=CC=C5

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CCCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H31N7O/c1-2-3-15-27-32-36(20-9-12-22-10-5-4-6-11-22)29(37)35(27)21-23-16-18-24(19-17-23)25-13-7-8-14-26(25)28-30-33-34-31-28/h4-8,10-11,13-14,16-19H,2-3,9,12,15,20-21H2,1H3,(H,30,31,33,34)

>  <InChI Key>
CSQXFYGNSGJKRX-UHFFFAOYSA-N

