
 SMR000012485

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.0015   -0.2116   -0.7760 C   0  0  0  0  0
    3.4692    0.1749   -0.7926 C   0  0  0  0  0
    3.6869    1.5485   -0.3748 N   0  0  0  0  0
    3.7072    2.6777   -1.1553 C   0  0  0  0  0
    4.0483    3.7142   -0.3000 C   0  0  0  0  0
    4.1423    3.1097    0.9863 C   0  0  0  0  0
    3.9211    1.7895    0.9219 N   0  0  0  0  0
    4.3749    3.7150    2.3216 C   0  0  0  0  0
    4.2011    5.0197   -0.7415 N   0  0  0  0  0
    4.8490    6.0413   -0.0726 C   0  0  0  0  0
    5.4380    5.9562    0.9973 O   0  0  0  0  0
    4.7501    7.3569   -0.8317 C   0  0  0  0  0
    5.8471    8.3409   -0.4168 C   0  0  0  0  0
    5.8110    9.6563   -1.1965 C   0  0  0  0  0
    4.3424   10.6439   -0.7646 S   0  0  0  0  0
    4.5608   12.0521   -1.8202 C   0  0  0  0  0
    5.6156   12.1056   -2.6406 N   0  0  0  0  0
    5.7161   13.1964   -3.4264 C   0  0  0  0  0
    4.7931   14.2213   -3.4115 C   0  0  0  0  0
    3.7326   14.0852   -2.5374 C   0  0  0  0  0
    3.6127   12.9961   -1.7378 N   0  0  0  0  0
    2.6673   15.1659   -2.4592 C   0  0  0  0  0
    1.4203   14.7062   -2.7617 F   0  0  0  0  0
    2.5749   15.7350   -1.2246 F   0  0  0  0  0
    2.8902   16.2024   -3.3212 F   0  0  0  0  0
    6.8801   13.2083   -4.3024 C   0  0  0  0  0
    7.9435   12.3461   -4.4929 C   0  0  0  0  0
    8.7566   12.9175   -5.5015 C   0  0  0  0  0
    8.1432   14.0913   -5.8661 C   0  0  0  0  0
    7.0061   14.2776   -5.1472 O   0  0  0  0  0
    3.4411    2.6387   -2.6170 C   0  0  0  0  0
    1.8823   -1.2567   -1.0778 H   0  0  0  0  0
    1.4194    0.4094   -1.4640 H   0  0  0  0  0
    1.5732   -0.0930    0.2245 H   0  0  0  0  0
    3.8932    0.0513   -1.7942 H   0  0  0  0  0
    4.0416   -0.4716   -0.1168 H   0  0  0  0  0
    4.0478    3.0419    3.1227 H   0  0  0  0  0
    3.8057    4.6428    2.4364 H   0  0  0  0  0
    5.4390    3.9151    2.4764 H   0  0  0  0  0
    3.9279    5.1925   -1.6982 H   0  0  0  0  0
    3.7551    7.7675   -0.6273 H   0  0  0  0  0
    4.8245    7.1649   -1.9088 H   0  0  0  0  0
    6.8208    7.8661   -0.5957 H   0  0  0  0  0
    5.8012    8.5372    0.6615 H   0  0  0  0  0
    5.8145    9.4490   -2.2723 H   0  0  0  0  0
    6.7088   10.2361   -0.9560 H   0  0  0  0  0
    4.8955   15.0883   -4.0544 H   0  0  0  0  0
    8.1045   11.4187   -3.9609 H   0  0  0  0  0
    9.6763   12.5232   -5.9112 H   0  0  0  0  0
    8.3753   14.8672   -6.5838 H   0  0  0  0  0
    4.1780    2.0108   -3.1278 H   0  0  0  0  0
    3.4907    3.6331   -3.0694 H   0  0  0  0  0
    2.4422    2.2384   -2.8172 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
SMR000012485

>  <PubChem CID>
653690

>  <Formula>
C20H22F3N5O2S

>  <Molecular Weight>
453.484000

>  <IUPAC Name>
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN1C(=C(C(=N1)C)NC(=O)CCCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=CO3)C

>  <Isomeric SMILES>
CCN1C(=C(C(=N1)C)NC(=O)CCCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=CO3)C

>  <InChI Std. ID>
InChI=1S/C20H22F3N5O2S/c1-4-28-13(3)18(12(2)27-28)26-17(29)8-6-10-31-19-24-14(15-7-5-9-30-15)11-16(25-19)20(21,22)23/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,26,29)

>  <InChI Key>
AASTWJDSVIWDFE-UHFFFAOYSA-N

