
 CHEMBL1223177

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.8284    2.3340   -2.6693 C   0  0  0  0  0
    0.9504    2.8514   -1.2237 C   0  0  0  0  0
    0.3991    4.2885   -1.1514 C   0  0  0  0  0
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    4.3030    1.8215   -0.0284 N   0  0  0  0  0
    4.7691    2.9617   -0.4973 C   0  0  0  0  0
    3.5520    4.0024   -1.1139 S   0  0  0  0  0
    6.2307    3.3342   -0.4819 C   0  0  0  0  0
    6.6125    4.6058   -0.6227 N   0  0  0  0  0
    7.9630    4.5876   -0.6102 N   0  0  0  0  0
    8.4581    3.3237   -0.2734 C   0  0  0  0  0
    7.3463    2.4728   -0.2807 C   0  0  0  0  0
    7.2943    0.9915   -0.0715 C   0  0  0  0  0
    7.1899    0.2766   -1.3365 N   0  0  0  0  0
    8.0648   -0.6321   -1.8519 C   0  0  0  0  0
    7.5918   -1.1161   -2.9760 N   0  0  0  0  0
    6.3962   -0.4742   -3.1085 C   0  0  0  0  0
    6.1145    0.4006   -2.1399 N   0  0  0  0  0
    9.8449    3.0397    0.1252 C   0  0  0  0  0
   10.4754    3.8095    1.1156 C   0  0  0  0  0
   11.7994    3.5536    1.4871 C   0  0  0  0  0
   12.4959    2.5074    0.8879 C   0  0  0  0  0
   11.8826    1.7219   -0.0840 C   0  0  0  0  0
   10.5653    1.9927   -0.4677 C   0  0  0  0  0
   14.1226    2.1894    1.3463 Cl  0  0  0  0  0
    8.6418    5.8215   -0.8047 C   0  0  0  0  0
    8.0710    6.9664   -0.2110 C   0  0  0  0  0
    8.6984    8.2078   -0.3119 C   0  0  0  0  0
    9.8871    8.3254   -1.0235 C   0  0  0  0  0
   10.4320    7.2070   -1.6564 C   0  0  0  0  0
    9.8085    5.9545   -1.5646 C   0  0  0  0  0
   10.4475    4.7109   -2.5809 Cl  0  0  0  0  0
    1.1816    1.2994   -2.7533 H   0  0  0  0  0
    1.4238    2.9384   -3.3635 H   0  0  0  0  0
   -0.2117    2.3609   -3.0144 H   0  0  0  0  0
    0.8978    4.9566   -1.8628 H   0  0  0  0  0
    0.5227    4.7136   -0.1488 H   0  0  0  0  0
   -0.6701    4.3123   -1.3932 H   0  0  0  0  0
    0.3790    0.9150   -0.3559 H   0  0  0  0  0
   -0.9781    2.0199   -0.5964 H   0  0  0  0  0
    0.1552    2.2861    0.7385 H   0  0  0  0  0
    6.4449    0.6858    0.5460 H   0  0  0  0  0
    8.1945    0.6305    0.4376 H   0  0  0  0  0
    8.9993   -0.9016   -1.3812 H   0  0  0  0  0
    5.7113   -0.6453   -3.9276 H   0  0  0  0  0
    9.9484    4.6251    1.6080 H   0  0  0  0  0
   12.2781    4.1734    2.2403 H   0  0  0  0  0
   12.4278    0.9115   -0.5592 H   0  0  0  0  0
   10.1254    1.4015   -1.2664 H   0  0  0  0  0
    7.1433    6.8953    0.3571 H   0  0  0  0  0
    8.2551    9.0810    0.1627 H   0  0  0  0  0
   10.3752    9.2932   -1.1120 H   0  0  0  0  0
   11.3333    7.3273   -2.2543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
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  8 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1223177

>  <PubChem CID>
49865308

>  <Formula>
C24H21Cl2N7S

>  <Molecular Weight>
510.441000

>  <IUPAC Name>
2-tert-butyl-5-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-thiadiazole

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=NN=C(S1)C2=NN(C(=C2CN3C=NC=N3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
CC(C)(C)C1=NN=C(S1)C2=NN(C(=C2CN3C=NC=N3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C24H21Cl2N7S/c1-24(2,3)23-30-29-22(34-23)20-17(12-32-14-27-13-28-32)21(15-8-10-16(25)11-9-15)33(31-20)19-7-5-4-6-18(19)26/h4-11,13-14H,12H2,1-3H3

>  <InChI Key>
AYVOANBRQFDRFL-UHFFFAOYSA-N

