
 CHEMBL315878

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.5150    0.4299    2.9202 C   0  0  0  0  0
    2.8555    0.8109    1.4870 C   0  0  0  0  0
    3.7853    2.0220    1.4390 C   0  0  0  0  0
    4.1372    2.4182   -0.0008 C   0  0  0  0  0
    5.0928    3.5682   -0.0261 C   0  0  0  0  0
    4.6119    4.8085    0.0260 N   0  0  0  0  0
    5.6832    5.6273    0.1351 N   0  0  0  0  0
    6.8628    4.8938    0.1402 C   0  0  0  0  0
    6.5100    3.5528   -0.0138 C   0  0  0  0  0
    7.4077    2.3504   -0.0176 C   0  0  0  0  0
    7.7071    2.0291   -1.4630 C   0  0  0  0  0
    8.5474    2.8506   -2.2216 C   0  0  0  0  0
    8.7779    2.5991   -3.5754 C   0  0  0  0  0
    8.2171    1.4856   -4.2178 C   0  0  0  0  0
    7.4393    0.6175   -3.4360 C   0  0  0  0  0
    7.1710    0.8942   -2.0848 C   0  0  0  0  0
    8.4754    1.2602   -5.6593 C   0  0  0  0  0
    9.8217    1.2896   -6.0986 C   0  0  0  0  0
   10.1707    1.1304   -7.4408 C   0  0  0  0  0
    9.1806    0.9179   -8.3869 C   0  0  0  0  0
    7.8467    0.8652   -7.9860 C   0  0  0  0  0
    7.4718    1.0418   -6.6348 C   0  0  0  0  0
    6.0428    1.0122   -6.3334 C   0  0  0  0  0
    5.1603    0.2189   -6.9743 N   0  0  0  0  0
    4.0273    0.5769   -6.3562 N   0  0  0  0  0
    4.1414    1.5136   -5.4123 N   0  0  0  0  0
    5.4322    1.8157   -5.3991 N   0  0  0  0  0
    8.1593    5.4019    0.4589 C   0  0  0  0  0
    8.6893    5.4466    1.5577 O   0  0  0  0  0
    8.8260    5.7903   -0.6431 O   0  0  0  0  0
    5.4835    7.0456    0.2095 C   0  0  0  0  0
    4.2995    7.6171    0.7294 C   0  0  0  0  0
    4.1456    9.0143    0.7519 C   0  0  0  0  0
    5.1498    9.8561    0.2790 C   0  0  0  0  0
    6.3118    9.2992   -0.2346 C   0  0  0  0  0
    6.4740    7.9130   -0.2825 C   0  0  0  0  0
    7.5585   10.3262   -0.8294 Cl  0  0  0  0  0
    3.0061    6.7425    1.4817 Cl  0  0  0  0  0
    1.8597   -0.4466    2.9351 H   0  0  0  0  0
    1.9987    1.2483    3.4323 H   0  0  0  0  0
    3.4192    0.1869    3.4879 H   0  0  0  0  0
    1.9294    1.0287    0.9428 H   0  0  0  0  0
    3.3321   -0.0431    0.9924 H   0  0  0  0  0
    4.7033    1.7984    1.9974 H   0  0  0  0  0
    3.3090    2.8697    1.9491 H   0  0  0  0  0
    3.2216    2.6880   -0.5425 H   0  0  0  0  0
    4.5694    1.5617   -0.5287 H   0  0  0  0  0
    6.9206    1.5030    0.4776 H   0  0  0  0  0
    8.3395    2.5397    0.5248 H   0  0  0  0  0
    9.0247    3.7158   -1.7780 H   0  0  0  0  0
    9.3962    3.3017   -4.1319 H   0  0  0  0  0
    7.0051   -0.2775   -3.8786 H   0  0  0  0  0
    6.5310    0.2122   -1.5308 H   0  0  0  0  0
   10.6240    1.4429   -5.3772 H   0  0  0  0  0
   11.2145    1.1742   -7.7403 H   0  0  0  0  0
    9.4402    0.7956   -9.4351 H   0  0  0  0  0
    7.0823    0.7011   -8.7449 H   0  0  0  0  0
    3.1289    0.1634   -6.5909 H   0  0  0  0  0
    9.7002    6.0667   -0.2975 H   0  0  0  0  0
    3.2370    9.4563    1.1576 H   0  0  0  0  0
    5.0163   10.9339    0.3136 H   0  0  0  0  0
    7.3637    7.5432   -0.7782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  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 48  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
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 17 22  1  0  0  0
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 19 20  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 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 58  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 38  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 37  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315878

>  <PubChem CID>
14971703

>  <Formula>
C28H24Cl2N6O2

>  <Molecular Weight>
547.440000

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

>  <XlogP>
7.5

>  <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=C(C=CC(=C5)Cl)Cl

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

>  <InChI Std. ID>
InChI=1S/C28H24Cl2N6O2/c1-2-3-8-24-22(26(28(37)38)36(33-24)25-16-19(29)13-14-23(25)30)15-17-9-11-18(12-10-17)20-6-4-5-7-21(20)27-31-34-35-32-27/h4-7,9-14,16H,2-3,8,15H2,1H3,(H,37,38)(H,31,32,34,35)

>  <InChI Key>
ARZDRYRJWHQZNJ-UHFFFAOYSA-N

