
 CHEMBL3260420

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.9100    4.4069   -1.5895 C   0  0  0  0  0
    5.1376    3.6955   -0.2538 C   0  0  0  0  0
    5.4083    4.6837    0.8814 C   0  0  0  0  0
    4.0116    2.7430    0.0857 C   0  0  0  0  0
    2.6402    2.9680    0.2466 C   0  0  0  0  0
    2.1070    1.7009    0.5350 C   0  0  0  0  0
    3.0243    0.7468    0.5831 N   0  0  0  0  0
    4.2062    1.3688    0.3068 N   0  0  0  0  0
    5.3722    0.5691    0.2823 C   0  0  0  0  0
    6.5856    0.9965   -0.0100 N   0  0  0  0  0
    7.4885   -0.0581    0.0733 C   0  0  0  0  0
    6.9263   -1.2752    0.4106 C   0  0  0  0  0
    5.2433   -1.1009    0.6523 S   0  0  0  0  0
    8.9091    0.1103   -0.2194 C   0  0  0  0  0
    9.3230    1.0579   -1.1661 C   0  0  0  0  0
   10.6811    1.1988   -1.5116 C   0  0  0  0  0
   11.1040    2.1257   -2.4790 C   0  0  0  0  0
   12.4538    2.2397   -2.8198 C   0  0  0  0  0
   13.4005    1.4321   -2.1967 C   0  0  0  0  0
   12.9996    0.5094   -1.2303 C   0  0  0  0  0
   11.6461    0.3817   -0.8793 C   0  0  0  0  0
   11.2318   -0.5448    0.0863 C   0  0  0  0  0
    9.8796   -0.6781    0.4129 C   0  0  0  0  0
    1.8768    4.1946    0.1522 C   0  0  0  0  0
    2.3139    5.3308    0.0809 O   0  0  0  0  0
    0.5369    4.0023    0.1505 O   0  0  0  0  0
    4.7389    3.6816   -2.3928 H   0  0  0  0  0
    5.7885    5.0033   -1.8595 H   0  0  0  0  0
    4.0548    5.0855   -1.5706 H   0  0  0  0  0
    6.0686    3.1457   -0.3897 H   0  0  0  0  0
    4.5832    5.3832    1.0363 H   0  0  0  0  0
    6.3036    5.2776    0.6660 H   0  0  0  0  0
    5.5781    4.1567    1.8270 H   0  0  0  0  0
    1.0722    1.4393    0.7230 H   0  0  0  0  0
    7.3987   -2.2413    0.5121 H   0  0  0  0  0
    8.5754    1.6801   -1.6556 H   0  0  0  0  0
   10.3803    2.7649   -2.9800 H   0  0  0  0  0
   12.7648    2.9588   -3.5731 H   0  0  0  0  0
   14.4509    1.5184   -2.4622 H   0  0  0  0  0
   13.7535   -0.1139   -0.7544 H   0  0  0  0  0
   11.9597   -1.1761    0.5915 H   0  0  0  0  0
    9.6027   -1.4046    1.1730 H   0  0  0  0  0
    0.1863    4.9135    0.0696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3260420

>  <PubChem CID>
90656151

>  <Formula>
C20H17N3O2S

>  <Molecular Weight>
363.435000

>  <IUPAC Name>
1-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-5-propan-2-ylpyrazole-4-carboxylic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1=C(C=NN1C2=NC(=CS2)C3=CC4=CC=CC=C4C=C3)C(=O)O

>  <Isomeric SMILES>
CC(C)C1=C(C=NN1C2=NC(=CS2)C3=CC4=CC=CC=C4C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H17N3O2S/c1-12(2)18-16(19(24)25)10-21-23(18)20-22-17(11-26-20)15-8-7-13-5-3-4-6-14(13)9-15/h3-12H,1-2H3,(H,24,25)

>  <InChI Key>
AWXWZPSTRPGPCD-UHFFFAOYSA-N

