
 CHEMBL12810

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.0332   -0.5664    2.3157 C   0  0  0  0  0
    2.7368   -0.1717    1.0273 C   0  0  0  0  0
    3.5580    1.1048    1.2056 C   0  0  0  0  0
    4.2578    1.4999   -0.0951 C   0  0  0  0  0
    5.0782    2.7268    0.0614 C   0  0  0  0  0
    4.5878    3.9558   -0.1254 N   0  0  0  0  0
    5.6838    4.7223    0.0736 N   0  0  0  0  0
    6.7643    3.9501    0.4226 C   0  0  0  0  0
    6.3971    2.6837    0.4185 N   0  0  0  0  0
    8.1242    4.4540    0.7647 C   0  0  0  0  0
    9.1104    4.2492   -0.3860 C   0  0  0  0  0
   10.5102    4.7288    0.0004 C   0  0  0  0  0
   11.4990    4.5537   -1.1409 C   0  0  0  0  0
    5.5774    6.1665   -0.0396 C   0  0  0  0  0
    5.7994    6.6303   -1.4578 C   0  0  0  0  0
    4.7873    6.4800   -2.4170 C   0  0  0  0  0
    4.9941    6.8674   -3.7434 C   0  0  0  0  0
    6.2318    7.3906   -4.1361 C   0  0  0  0  0
    7.2330    7.5759   -3.1766 C   0  0  0  0  0
    7.0197    7.1943   -1.8486 C   0  0  0  0  0
    6.4431    7.7741   -5.4922 N   0  0  0  0  0
    5.4539    8.3162   -6.3015 C   0  0  0  0  0
    6.0196    8.7748   -7.4675 C   0  0  0  0  0
    7.3869    8.4390   -7.4202 C   0  0  0  0  0
    7.6147    7.7536   -6.2378 C   0  0  0  0  0
    8.8938    7.0491   -5.9380 C   0  0  0  0  0
    9.9952    7.1882   -6.6964 N   0  0  0  0  0
   10.8268    6.3538   -6.0583 N   0  0  0  0  0
   10.3265    5.7278   -4.9892 N   0  0  0  0  0
    9.0744    6.1551   -4.9123 N   0  0  0  0  0
    1.4563   -1.4845    2.1664 H   0  0  0  0  0
    1.3438    0.2188    2.6422 H   0  0  0  0  0
    2.7556   -0.7456    3.1182 H   0  0  0  0  0
    1.9888   -0.0267    0.2389 H   0  0  0  0  0
    3.3897   -0.9926    0.7081 H   0  0  0  0  0
    4.3032    0.9563    1.9975 H   0  0  0  0  0
    2.9038    1.9209    1.5377 H   0  0  0  0  0
    3.5132    1.6556   -0.8859 H   0  0  0  0  0
    4.9045    0.6800   -0.4314 H   0  0  0  0  0
    8.4781    3.9058    1.6472 H   0  0  0  0  0
    8.1000    5.5092    1.0525 H   0  0  0  0  0
    8.7667    4.7890   -1.2761 H   0  0  0  0  0
    9.1499    3.1869   -0.6598 H   0  0  0  0  0
   10.8664    4.1680    0.8724 H   0  0  0  0  0
   10.4768    5.7861    0.2867 H   0  0  0  0  0
   11.5701    3.5037   -1.4421 H   0  0  0  0  0
   12.4949    4.8869   -0.8328 H   0  0  0  0  0
   11.1984    5.1430   -2.0124 H   0  0  0  0  0
    6.2891    6.6289    0.6506 H   0  0  0  0  0
    4.5776    6.4581    0.3043 H   0  0  0  0  0
    3.8336    6.0313   -2.1391 H   0  0  0  0  0
    4.1934    6.6980   -4.4587 H   0  0  0  0  0
    8.1837    8.0391   -3.4283 H   0  0  0  0  0
    7.8232    7.3367   -1.1293 H   0  0  0  0  0
    4.4346    8.4083   -5.9496 H   0  0  0  0  0
    5.4988    9.2848   -8.2688 H   0  0  0  0  0
    8.1205    8.6091   -8.1989 H   0  0  0  0  0
   11.7838    6.2038   -6.3641 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 25  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
M  END

>  <Chemical Name>
CHEMBL12810

>  <PubChem CID>
10408951

>  <Formula>
C22H28N8

>  <Molecular Weight>
404.522000

>  <IUPAC Name>
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NN(C(=N1)CCCC)CC2=CC=C(C=C2)N3C=CC=C3C4=NNN=N4

>  <Isomeric SMILES>
CCCCC1=NN(C(=N1)CCCC)CC2=CC=C(C=C2)N3C=CC=C3C4=NNN=N4

>  <InChI Std. ID>
InChI=1S/C22H28N8/c1-3-5-9-20-23-21(10-6-4-2)30(26-20)16-17-11-13-18(14-12-17)29-15-7-8-19(29)22-24-27-28-25-22/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,24,25,27,28)

>  <InChI Key>
CJPSMBLYVBCGDL-UHFFFAOYSA-N

