
 CHEMBL3260542

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.3306    0.1146    0.9480 C   0  0  0  0  0
    2.5564    0.3140    1.8187 C   0  0  0  0  0
    3.2075    1.5349    1.4380 O   0  0  0  0  0
    4.2190    1.4218    0.5348 C   0  0  0  0  0
    4.5813    0.3582    0.0370 O   0  0  0  0  0
    4.7730    2.7951    0.1031 C   0  0  0  0  0
    4.1271    3.0581   -1.2787 C   0  0  0  0  0
    4.3469    3.9285    1.0913 C   0  0  0  0  0
    4.9067    5.3082    0.8065 C   0  0  0  0  0
    4.2199    6.1980   -0.0314 C   0  0  0  0  0
    4.7436    7.4623   -0.3071 C   0  0  0  0  0
    5.9566    7.8536    0.2548 C   0  0  0  0  0
    6.6402    6.9861    1.1030 C   0  0  0  0  0
    6.1145    5.7242    1.3838 C   0  0  0  0  0
    6.2846    2.6294    0.0164 C   0  0  0  0  0
    7.0781    2.7077   -1.0721 C   0  0  0  0  0
    8.7868    2.4786   -0.7208 S   0  0  0  0  0
    8.3961    2.3058    0.9662 C   0  0  0  0  0
    9.0089    2.1631    2.1827 C   0  0  0  0  0
    7.9000    2.0779    3.0681 C   0  0  0  0  0
    6.7123    2.1921    2.4593 N   0  0  0  0  0
    7.0375    2.3642    1.1599 N   0  0  0  0  0
   10.4339    2.1248    2.4611 C   0  0  0  0  0
   11.3490    2.8786    1.7119 C   0  0  0  0  0
   12.7147    2.8532    2.0132 C   0  0  0  0  0
   13.1749    2.0823    3.0762 C   0  0  0  0  0
   12.2812    1.3359    3.8393 C   0  0  0  0  0
   10.9161    1.3572    3.5325 C   0  0  0  0  0
   14.8526    2.0586    3.4535 Cl  0  0  0  0  0
    0.8029   -0.8035    1.2199 H   0  0  0  0  0
    1.6065    0.0643   -0.1104 H   0  0  0  0  0
    0.6439    0.9610    1.0565 H   0  0  0  0  0
    3.2306   -0.5481    1.7611 H   0  0  0  0  0
    2.2562    0.4187    2.8662 H   0  0  0  0  0
    4.2852    2.2193   -1.9677 H   0  0  0  0  0
    4.5308    3.9550   -1.7602 H   0  0  0  0  0
    3.0420    3.1869   -1.1859 H   0  0  0  0  0
    4.5960    3.6619    2.1265 H   0  0  0  0  0
    3.2503    4.0140    1.1011 H   0  0  0  0  0
    3.2677    5.9151   -0.4743 H   0  0  0  0  0
    4.2027    8.1437   -0.9585 H   0  0  0  0  0
    6.3645    8.8376    0.0397 H   0  0  0  0  0
    7.5809    7.2933    1.5525 H   0  0  0  0  0
    6.6543    5.0735    2.0677 H   0  0  0  0  0
    6.7518    2.8976   -2.0856 H   0  0  0  0  0
    7.9148    1.9559    4.1442 H   0  0  0  0  0
   11.0168    3.5117    0.8931 H   0  0  0  0  0
   13.4073    3.4420    1.4174 H   0  0  0  0  0
   12.6372    0.7361    4.6727 H   0  0  0  0  0
   10.2396    0.7593    4.1393 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 15  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3260542

>  <PubChem CID>
66964831

>  <Formula>
C23H21ClN2O2S

>  <Molecular Weight>
424.943000

>  <IUPAC Name>
ethyl 2-[7-(4-chlorophenyl)pyrazolo[5,1-b][1,3]thiazol-3-yl]-2-methyl-3-phenylpropanoate

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C(C)(CC1=CC=CC=C1)C2=CSC3=C(C=NN23)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCOC(=O)C(C)(CC1=CC=CC=C1)C2=CSC3=C(C=NN23)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C23H21ClN2O2S/c1-3-28-22(27)23(2,13-16-7-5-4-6-8-16)20-15-29-21-19(14-25-26(20)21)17-9-11-18(24)12-10-17/h4-12,14-15H,3,13H2,1-2H3

>  <InChI Key>
BBEDZQIJJGXNCF-UHFFFAOYSA-N

