
 CHEMBL3770278

 46 48  0  0  0  0  0  0  0  0999 V2000
    5.3344   -1.1582   -1.2785 C   0  0  0  0  0
    4.4849   -0.3329   -0.3776 C   0  0  0  0  0
    4.5334    1.0232   -0.0879 C   0  0  0  0  0
    3.4664    1.2314    0.8218 C   0  0  0  0  0
    2.8067    0.1032    1.0836 N   0  0  0  0  0
    3.3964   -0.8493    0.3144 N   0  0  0  0  0
    2.8409   -2.1317    0.2773 C   0  0  0  0  0
    3.3123   -3.1261   -0.4419 N   0  0  0  0  0
    2.4779   -4.2270   -0.3829 N   0  0  0  0  0
    1.4020   -4.0172    0.3586 C   0  0  0  0  0
    1.4145   -2.4790    1.1377 S   0  0  0  0  0
    0.2604   -4.9450    0.4608 C   0  0  0  0  0
    0.3233   -6.1789   -0.2094 C   0  0  0  0  0
   -0.7859   -7.0287   -0.2564 C   0  0  0  0  0
   -1.9861   -6.6506    0.3515 C   0  0  0  0  0
   -2.0387   -5.4736    1.0953 C   0  0  0  0  0
   -0.9275   -4.6258    1.1419 C   0  0  0  0  0
   -3.0884   -7.4527    0.2153 O   0  0  0  0  0
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   -3.9493   -6.3403   -1.8086 C   0  0  0  0  0
   -5.3692   -7.8052   -0.3656 C   0  0  0  0  0
   -0.6524   -8.5093   -1.1352 Cl  0  0  0  0  0
    3.0310    2.5026    1.4556 C   0  0  0  0  0
    5.4742    2.0502   -0.6240 C   0  0  0  0  0
    4.9216    2.7129   -1.8620 C   0  0  0  0  0
    3.8576    3.3025   -1.9630 O   0  0  0  0  0
    5.7489    2.6200   -2.9232 O   0  0  0  0  0
    5.7623   -2.0100   -0.7405 H   0  0  0  0  0
    6.1690   -0.5767   -1.6819 H   0  0  0  0  0
    4.7527   -1.5272   -2.1294 H   0  0  0  0  0
    1.2350   -6.4683   -0.7306 H   0  0  0  0  0
   -2.9422   -5.1938    1.6297 H   0  0  0  0  0
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   -4.5364   -5.9384    0.2391 H   0  0  0  0  0
   -3.5707   -7.1690   -2.4162 H   0  0  0  0  0
   -3.1890   -5.5525   -1.8366 H   0  0  0  0  0
   -4.8542   -5.9425   -2.2790 H   0  0  0  0  0
   -5.1053   -8.6981   -0.9430 H   0  0  0  0  0
   -6.2844   -7.3746   -0.7842 H   0  0  0  0  0
   -5.5774   -8.1393    0.6565 H   0  0  0  0  0
    2.2488    2.3312    2.2032 H   0  0  0  0  0
    2.6314    3.1870    0.7006 H   0  0  0  0  0
    3.8725    2.9904    1.9576 H   0  0  0  0  0
    6.4447    1.5957   -0.8512 H   0  0  0  0  0
    5.6685    2.8345    0.1160 H   0  0  0  0  0
    5.2597    3.0686   -3.6453 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
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 12 17  1  0  0  0
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 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
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 25 26  2  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3770278

>  <PubChem CID>
127029099

>  <Formula>
C18H19ClN4O3S

>  <Molecular Weight>
406.885000

>  <IUPAC Name>
2-[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=NN1C2=NN=C(S2)C3=CC(=C(C=C3)OC(C)C)Cl)C)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=NN1C2=NN=C(S2)C3=CC(=C(C=C3)OC(C)C)Cl)C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H19ClN4O3S/c1-9(2)26-15-6-5-12(7-14(15)19)17-20-21-18(27-17)23-11(4)13(8-16(24)25)10(3)22-23/h5-7,9H,8H2,1-4H3,(H,24,25)

>  <InChI Key>
AJIKYUOKNHOLKA-UHFFFAOYSA-N

