
 SMR000154917

 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.7159   -1.2516    1.5650 C   0  0  0  0  0
   -2.0518   -0.6655    0.3651 C   0  0  0  0  0
   -1.3012   -0.7224    1.6811 C   0  0  0  0  0
   -0.1742   -1.7434    1.8356 C   0  0  0  0  0
   -0.0413   -2.7543    0.9995 N   0  0  0  0  0
    1.1388   -3.3746    1.2714 N   0  0  0  0  0
    1.6693   -2.7959    2.3262 C   0  0  0  0  0
    0.8757   -1.7384    2.7512 N   0  0  0  0  0
    1.0200   -0.8981    3.8936 C   0  0  0  0  0
    2.2850   -0.5032    4.3476 C   0  0  0  0  0
    2.4083    0.2862    5.4948 C   0  0  0  0  0
    1.2739    0.6993    6.1889 C   0  0  0  0  0
    0.0120    0.3221    5.7390 C   0  0  0  0  0
   -0.1171   -0.4772    4.6006 C   0  0  0  0  0
    3.0281   -3.4644    3.1777 S   0  0  0  0  0
    3.0384   -5.1663    2.5433 C   0  0  0  0  0
    1.8286   -5.9336    3.0496 C   0  0  0  0  0
    1.7887   -6.4230    4.1750 O   0  0  0  0  0
    0.7896   -6.0265    2.1478 N   0  0  0  0  0
   -0.4744   -6.6389    2.5084 C   0  0  0  0  0
   -1.4020   -5.6618    3.2371 C   0  0  0  0  0
   -2.6963   -6.3077    3.6742 C   0  0  0  0  0
   -3.6132   -6.7899    2.7263 C   0  0  0  0  0
   -4.8002   -7.3979    3.1372 C   0  0  0  0  0
   -5.0775   -7.5137    4.4936 C   0  0  0  0  0
   -4.1895   -7.0338    5.4477 C   0  0  0  0  0
   -2.9979   -6.4321    5.0393 C   0  0  0  0  0
   -6.2183   -8.0958    4.8865 F   0  0  0  0  0
   -3.5064   -0.6813    2.0399 H   0  0  0  0  0
   -2.8727   -2.3242    1.5904 H   0  0  0  0  0
   -2.3928    0.3017    0.0152 H   0  0  0  0  0
   -1.7705   -1.3437   -0.4335 H   0  0  0  0  0
   -1.1821    0.2104    2.2200 H   0  0  0  0  0
    3.1970   -0.7649    3.8182 H   0  0  0  0  0
    3.3950    0.5800    5.8469 H   0  0  0  0  0
    1.3743    1.3090    7.0833 H   0  0  0  0  0
   -0.8740    0.6348    6.2870 H   0  0  0  0  0
   -1.1183   -0.7992    4.3240 H   0  0  0  0  0
    3.9371   -5.6757    2.9054 H   0  0  0  0  0
    3.0837   -5.1774    1.4491 H   0  0  0  0  0
    0.7707   -5.3350    1.3963 H   0  0  0  0  0
   -0.2776   -7.5192    3.1312 H   0  0  0  0  0
   -0.9300   -6.9859    1.5746 H   0  0  0  0  0
   -1.6363   -4.8084    2.5876 H   0  0  0  0  0
   -0.8832   -5.2380    4.1065 H   0  0  0  0  0
   -3.4072   -6.6981    1.6618 H   0  0  0  0  0
   -5.5086   -7.7812    2.4098 H   0  0  0  0  0
   -4.4269   -7.1340    6.5018 H   0  0  0  0  0
   -2.3035   -6.0660    5.7930 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
SMR000154917

>  <PubChem CID>
2508673

>  <Formula>
C21H21FN4OS

>  <Molecular Weight>
396.484000

>  <IUPAC Name>
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NCCC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CC1C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NCCC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H21FN4OS/c22-17-10-6-15(7-11-17)12-13-23-19(27)14-28-21-25-24-20(16-8-9-16)26(21)18-4-2-1-3-5-18/h1-7,10-11,16H,8-9,12-14H2,(H,23,27)

>  <InChI Key>
AAADJTFUPWEOSD-UHFFFAOYSA-N

