
 CHEMBL120716

 58 61  0  0  0  0  0  0  0  0999 V2000
    5.2513   -1.2796    1.9054 C   0  0  0  0  0
    4.2461   -0.1900    2.2462 C   0  0  0  0  0
    4.6719    1.1970    1.7650 C   0  0  0  0  0
    4.7266    1.3161    0.2396 C   0  0  0  0  0
    5.1423    2.6864   -0.1678 C   0  0  0  0  0
    4.4401    3.8304   -0.5237 C   0  0  0  0  0
    5.4590    4.8368   -0.6664 C   0  0  0  0  0
    6.6840    4.3033   -0.4821 N   0  0  0  0  0
    6.4620    3.0194   -0.2205 N   0  0  0  0  0
    5.3125    6.2710   -0.9822 C   0  0  0  0  0
    4.2565    6.8041   -1.3001 O   0  0  0  0  0
    6.5096    6.9298   -0.9191 O   0  0  0  0  0
    6.6166    8.1490   -1.6575 C   0  0  0  0  0
    7.1924    7.8034   -3.0188 C   0  0  0  0  0
    2.9583    4.0007   -0.6206 C   0  0  0  0  0
    2.5496    3.7116   -2.0475 C   0  0  0  0  0
    2.3819    4.7560   -2.9649 C   0  0  0  0  0
    1.9298    4.5074   -4.2643 C   0  0  0  0  0
    1.6248    3.2069   -4.6917 C   0  0  0  0  0
    1.8228    2.1576   -3.7837 C   0  0  0  0  0
    2.2652    2.4078   -2.4781 C   0  0  0  0  0
    1.1008    2.9753   -6.0531 C   0  0  0  0  0
    1.9151    3.3407   -7.1482 C   0  0  0  0  0
    1.4914    3.1722   -8.4677 C   0  0  0  0  0
    0.2428    2.6244   -8.7276 C   0  0  0  0  0
   -0.5787    2.2436   -7.6670 C   0  0  0  0  0
   -0.1720    2.4172   -6.3275 C   0  0  0  0  0
   -1.1125    2.0094   -5.2892 C   0  0  0  0  0
   -1.3609    2.6739   -4.1478 N   0  0  0  0  0
   -2.2660    1.8627   -3.5889 N   0  0  0  0  0
   -2.6249    0.7949   -4.3090 N   0  0  0  0  0
   -1.8953    0.8798   -5.4121 N   0  0  0  0  0
    4.9441   -2.2284    2.3560 H   0  0  0  0  0
    6.2465   -1.0290    2.2864 H   0  0  0  0  0
    5.3241   -1.4361    0.8253 H   0  0  0  0  0
    4.1246   -0.1564    3.3354 H   0  0  0  0  0
    3.2679   -0.4481    1.8246 H   0  0  0  0  0
    5.6471    1.4508    2.2001 H   0  0  0  0  0
    3.9591    1.9340    2.1579 H   0  0  0  0  0
    3.7473    1.0721   -0.1786 H   0  0  0  0  0
    5.4358    0.5927   -0.1790 H   0  0  0  0  0
    7.2664    2.4241   -0.0499 H   0  0  0  0  0
    7.3060    8.8033   -1.1145 H   0  0  0  0  0
    5.6604    8.6748   -1.7481 H   0  0  0  0  0
    8.1380    7.2608   -2.9050 H   0  0  0  0  0
    7.3680    8.7005   -3.6164 H   0  0  0  0  0
    6.5156    7.1379   -3.5655 H   0  0  0  0  0
    2.6486    5.0083   -0.3229 H   0  0  0  0  0
    2.4424    3.3132    0.0607 H   0  0  0  0  0
    2.5688    5.7859   -2.6724 H   0  0  0  0  0
    1.7872    5.3505   -4.9374 H   0  0  0  0  0
    1.6036    1.1331   -4.0772 H   0  0  0  0  0
    2.3565    1.5690   -1.7955 H   0  0  0  0  0
    2.9031    3.7637   -6.9691 H   0  0  0  0  0
    2.1390    3.4705   -9.2882 H   0  0  0  0  0
   -0.0958    2.4946   -9.7523 H   0  0  0  0  0
   -1.5575    1.8205   -7.8902 H   0  0  0  0  0
   -2.6593    2.0442   -2.6701 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 42  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 43  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL120716

>  <PubChem CID>
14971687

>  <Formula>
C24H26N6O2

>  <Molecular Weight>
430.512000

>  <IUPAC Name>
ethyl 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=C(C(=NN1)C(=O)OCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

>  <Isomeric SMILES>
CCCCC1=C(C(=NN1)C(=O)OCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

>  <InChI Std. ID>
InChI=1S/C24H26N6O2/c1-3-5-10-21-20(22(26-25-21)24(31)32-4-2)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23-27-29-30-28-23/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,25,26)(H,27,28,29,30)

>  <InChI Key>
AXJIOTBRMMSZEY-UHFFFAOYSA-N

