
 SMR000018340

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.0826   -6.4253    3.7950 C   0  0  0  0  0
    1.1132   -5.8416    3.1389 C   0  0  0  0  0
    2.2580   -6.4670    2.9583 N   0  0  0  0  0
    3.1865   -5.6728    2.3148 N   0  0  0  0  0
    2.7070   -4.4852    2.0416 C   0  0  0  0  0
    1.0943   -4.2302    2.5383 S   0  0  0  0  0
    3.2924   -3.4154    1.4333 N   0  0  0  0  0
    4.5434   -3.3620    0.8939 C   0  0  0  0  0
    4.9105   -2.2817    0.4172 O   0  0  0  0  0
    5.4520   -4.5784    0.8498 C   0  0  0  0  0
    4.9307   -5.6433   -0.5244 S   0  0  0  0  0
    5.8565   -7.0613   -0.1700 C   0  0  0  0  0
    7.1626   -7.0629   -0.0407 N   0  0  0  0  0
    7.5550   -8.3481    0.2188 N   0  0  0  0  0
    6.4780   -9.1132    0.2367 C   0  0  0  0  0
    5.3455   -8.3107    0.1402 N   0  0  0  0  0
    3.9981   -8.6988    0.3700 C   0  0  0  0  0
    3.6994   -9.5101    1.4730 C   0  0  0  0  0
    2.3818   -9.8927    1.7249 C   0  0  0  0  0
    1.3570   -9.4688    0.8808 C   0  0  0  0  0
    1.6373   -8.6506   -0.2227 C   0  0  0  0  0
    2.9669   -8.2677   -0.4720 C   0  0  0  0  0
    0.5410   -8.1862   -1.1489 C   0  0  0  0  0
    0.4980   -6.8312   -1.2745 F   0  0  0  0  0
    0.6915   -8.6779   -2.4099 F   0  0  0  0  0
   -0.7059   -8.5623   -0.7484 F   0  0  0  0  0
    6.4942  -10.6102    0.2046 C   0  0  0  0  0
    6.8789  -11.1424   -1.1495 C   0  0  0  0  0
    8.1499  -11.3425   -1.6647 C   0  0  0  0  0
    8.0191  -11.8531   -2.9745 C   0  0  0  0  0
    6.6733  -11.9549   -3.2366 C   0  0  0  0  0
    5.9864  -11.5260   -2.1290 N   0  0  0  0  0
    4.5431  -11.4857   -2.0495 C   0  0  0  0  0
   -0.4204   -5.7978    4.6258 H   0  0  0  0  0
    0.1472   -7.4176    4.1959 H   0  0  0  0  0
   -0.9034   -6.5327    3.0789 H   0  0  0  0  0
    2.7518   -2.5655    1.3584 H   0  0  0  0  0
    5.4600   -5.0978    1.8110 H   0  0  0  0  0
    6.4758   -4.2334    0.6673 H   0  0  0  0  0
    4.4679   -9.8091    2.1835 H   0  0  0  0  0
    2.1524  -10.5038    2.5951 H   0  0  0  0  0
    0.3325   -9.7723    1.0956 H   0  0  0  0  0
    3.1733   -7.6667   -1.3558 H   0  0  0  0  0
    5.5480  -11.0571    0.5151 H   0  0  0  0  0
    7.2342  -10.9566    0.9383 H   0  0  0  0  0
    9.0763  -11.1266   -1.1462 H   0  0  0  0  0
    8.8189  -12.1096   -3.6563 H   0  0  0  0  0
    6.1547  -12.2931   -4.1244 H   0  0  0  0  0
    4.2388  -10.4589   -1.8523 H   0  0  0  0  0
    4.2187  -12.1577   -1.2516 H   0  0  0  0  0
    4.1130  -11.8064   -3.0015 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 43  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 46  1  0  0  0
 30 31  2  0  0  0
 30 47  1  0  0  0
 31 32  1  0  0  0
 31 48  1  0  0  0
 32 33  1  0  0  0
 33 49  1  0  0  0
 33 50  1  0  0  0
 33 51  1  0  0  0
M  END

>  <Chemical Name>
SMR000018340

>  <PubChem CID>
5310414

>  <Formula>
C20H18F3N7OS2

>  <Molecular Weight>
493.527000

>  <IUPAC Name>
2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NN=C(S1)NC(=O)CSC2=NN=C(N2C3=CC=CC(=C3)C(F)(F)F)CC4=CC=CN4C

>  <Isomeric SMILES>
CC1=NN=C(S1)NC(=O)CSC2=NN=C(N2C3=CC=CC(=C3)C(F)(F)F)CC4=CC=CN4C

>  <InChI Std. ID>
InChI=1S/C20H18F3N7OS2/c1-12-25-27-18(33-12)24-17(31)11-32-19-28-26-16(10-14-7-4-8-29(14)2)30(19)15-6-3-5-13(9-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,27,31)

>  <InChI Key>
AAMKTOXFXJBWPT-UHFFFAOYSA-N

