
 CHEMBL93226

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.5999    2.6705    3.7329 C   0  0  0  0  0
    3.0210    3.2279    2.3822 C   0  0  0  0  0
    3.6984    2.1596    1.5172 C   0  0  0  0  0
    4.0512    2.6525    0.1089 C   0  0  0  0  0
    5.0636    3.7531    0.1058 C   0  0  0  0  0
    4.6415    5.0157    0.0697 N   0  0  0  0  0
    5.7570    5.7823    0.1767 N   0  0  0  0  0
    6.9046    5.0038    0.1299 C   0  0  0  0  0
    6.4791    3.6707    0.0998 C   0  0  0  0  0
    7.3019    2.4189    0.0237 C   0  0  0  0  0
    7.4519    2.0269   -1.4340 C   0  0  0  0  0
    7.9169    2.9115   -2.4116 C   0  0  0  0  0
    8.0738    2.5068   -3.7423 C   0  0  0  0  0
    7.8387    1.1835   -4.1566 C   0  0  0  0  0
    7.4268    0.2878   -3.1584 C   0  0  0  0  0
    7.2161    0.7032   -1.8304 C   0  0  0  0  0
    8.0792    0.7884   -5.5767 C   0  0  0  0  0
    9.2107    1.3437   -6.2322 C   0  0  0  0  0
    9.5214    1.0752   -7.5678 C   0  0  0  0  0
    8.7218    0.2142   -8.2981 C   0  0  0  0  0
    7.6198   -0.3758   -7.6849 C   0  0  0  0  0
    7.2788   -0.1000   -6.3383 C   0  0  0  0  0
    6.0879   -0.7708   -5.8320 C   0  0  0  0  0
    5.8147   -2.0704   -6.0642 N   0  0  0  0  0
    4.6406   -2.1825   -5.4311 N   0  0  0  0  0
    4.1787   -1.0734   -4.8480 N   0  0  0  0  0
    5.0950   -0.1509   -5.1116 N   0  0  0  0  0
    8.2300    5.5237   -0.0247 C   0  0  0  0  0
    8.5847    6.4935   -0.6720 O   0  0  0  0  0
    9.1392    4.7776    0.6366 O   0  0  0  0  0
    5.5817    7.1962    0.2571 C   0  0  0  0  0
    4.4751    7.7404   -0.4304 C   0  0  0  0  0
    4.2533    9.1177   -0.4649 C   0  0  0  0  0
    5.1283    9.9743    0.1910 C   0  0  0  0  0
    6.1937    9.4473    0.9217 C   0  0  0  0  0
    6.4098    8.0611    0.9848 C   0  0  0  0  0
    7.5656    7.5428    2.1657 Cl  0  0  0  0  0
    2.1453    3.4587    4.3417 H   0  0  0  0  0
    3.4616    2.2744    4.2796 H   0  0  0  0  0
    1.8663    1.8670    3.6148 H   0  0  0  0  0
    3.7039    4.0669    2.5545 H   0  0  0  0  0
    2.1395    3.6247    1.8655 H   0  0  0  0  0
    3.0246    1.2994    1.4199 H   0  0  0  0  0
    4.6022    1.7996    2.0241 H   0  0  0  0  0
    3.1386    2.9857   -0.4015 H   0  0  0  0  0
    4.4327    1.8081   -0.4767 H   0  0  0  0  0
    6.7960    1.6228    0.5834 H   0  0  0  0  0
    8.2904    2.5309    0.4758 H   0  0  0  0  0
    8.1638    3.9397   -2.1720 H   0  0  0  0  0
    8.3956    3.2614   -4.4581 H   0  0  0  0  0
    7.2600   -0.7613   -3.3909 H   0  0  0  0  0
    6.8743   -0.0343   -1.1066 H   0  0  0  0  0
    9.8859    2.0057   -5.6906 H   0  0  0  0  0
   10.3903    1.5391   -8.0277 H   0  0  0  0  0
    8.9523   -0.0040   -9.3372 H   0  0  0  0  0
    7.0037   -1.0570   -8.2715 H   0  0  0  0  0
    4.1274   -3.0589   -5.3964 H   0  0  0  0  0
    9.9817    5.2473    0.4701 H   0  0  0  0  0
    3.7835    7.0929   -0.9698 H   0  0  0  0  0
    3.4000    9.5157   -1.0088 H   0  0  0  0  0
    4.9645   11.0486    0.1614 H   0  0  0  0  0
    6.8378   10.1275    1.4751 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  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 58  1  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 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93226

>  <PubChem CID>
14971698

>  <Formula>
C28H25ClN6O2

>  <Molecular Weight>
512.998000

>  <IUPAC Name>
5-butyl-2-(2-chlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN(C(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
CCCCC1=NN(C(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C28H25ClN6O2/c1-2-3-11-24-22(26(28(36)37)35(32-24)25-12-7-6-10-23(25)29)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-30-33-34-31-27/h4-10,12-16H,2-3,11,17H2,1H3,(H,36,37)(H,30,31,33,34)

>  <InChI Key>
APUHMFHZEQXENQ-UHFFFAOYSA-N

