
 SCHEMBL1279101

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.2701    3.5076   -2.1156 C   0  0  0  0  0
    4.8622    2.1192   -1.8258 C   0  0  0  0  0
    4.1160    1.5271   -0.8275 C   0  0  0  0  0
    4.1257    0.1483   -1.1792 C   0  0  0  0  0
    4.8262   -0.0665   -2.2980 N   0  0  0  0  0
    5.2860    1.1709   -2.7000 O   0  0  0  0  0
    3.4811   -0.9925   -0.4870 C   0  0  0  0  0
    3.4724    2.1828    0.3378 C   0  0  0  0  0
    2.1321    2.6505    0.0049 N   0  0  0  0  0
    0.9696    1.9384    0.1101 C   0  0  0  0  0
   -0.0473    2.7902   -0.2580 C   0  0  0  0  0
    0.6088    4.0114   -0.5278 C   0  0  0  0  0
    1.9344    3.9302   -0.3719 N   0  0  0  0  0
   -1.3737    2.4018   -0.2608 N   0  0  0  0  0
   -2.4999    3.1077   -0.5962 C   0  0  0  0  0
   -3.9574    2.4188   -0.1364 S   0  0  0  0  0
   -2.3138    4.2453   -1.3346 N   0  0  0  0  0
   -3.1672    5.3485   -1.5716 C   0  0  0  0  0
   -4.2228    5.7242   -0.7397 C   0  0  0  0  0
   -4.9944    6.8540   -1.0427 C   0  0  0  0  0
   -4.7075    7.6270   -2.1671 C   0  0  0  0  0
   -3.6380    7.2793   -2.9878 C   0  0  0  0  0
   -2.8774    6.1551   -2.6799 C   0  0  0  0  0
   -1.8403    5.8383   -3.4726 F   0  0  0  0  0
    5.8192    3.5736   -3.0599 H   0  0  0  0  0
    5.9183    3.8872   -1.3195 H   0  0  0  0  0
    4.3946    4.1591   -2.1880 H   0  0  0  0  0
    3.8526   -1.9527   -0.8605 H   0  0  0  0  0
    2.3981   -0.9663   -0.6412 H   0  0  0  0  0
    3.6786   -0.9544    0.5887 H   0  0  0  0  0
    4.0510    3.0476    0.6823 H   0  0  0  0  0
    3.3762    1.4941    1.1843 H   0  0  0  0  0
    0.9669    0.9054    0.4276 H   0  0  0  0  0
    0.1921    4.9687   -0.8104 H   0  0  0  0  0
   -1.5690    1.4939    0.1493 H   0  0  0  0  0
   -1.5371    4.1867   -1.9863 H   0  0  0  0  0
   -4.4549    5.1811    0.1700 H   0  0  0  0  0
   -5.8179    7.1322   -0.3876 H   0  0  0  0  0
   -5.3102    8.5027   -2.3945 H   0  0  0  0  0
   -3.3908    7.8750   -3.8605 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 38  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279101

>  <PubChem CID>
57422317

>  <Formula>
C16H16FN5OS

>  <Molecular Weight>
345.396000

>  <IUPAC Name>
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-fluorophenyl)thiourea

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)NC(=S)NC3=CC=CC=C3F

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)NC(=S)NC3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C16H16FN5OS/c1-10-13(11(2)23-21-10)9-22-8-12(7-18-22)19-16(24)20-15-6-4-3-5-14(15)17/h3-8H,9H2,1-2H3,(H2,19,20,24)

>  <InChI Key>
BBWRBNNWSBANPE-UHFFFAOYSA-N

