
 SMR000001967

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.9186    8.1639   -0.4821 C   0  0  0  0  0
    5.2206    7.9509    0.8518 C   0  0  0  0  0
    5.8825    6.9284    1.6066 O   0  0  0  0  0
    5.6461    5.6483    1.2084 C   0  0  0  0  0
    4.7833    5.3171    0.4060 O   0  0  0  0  0
    6.6409    4.6916    1.8451 C   0  0  0  0  0
    5.9210    3.4410    2.3409 C   0  0  0  0  0
    7.8856    4.2261    0.5867 S   0  0  0  0  0
    8.9143    5.6170    0.5985 C   0  0  0  0  0
    8.7298    6.6567    1.3692 N   0  0  0  0  0
    9.7325    7.5377    1.1235 N   0  0  0  0  0
   10.5516    7.0270    0.2147 C   0  0  0  0  0
   10.0461    5.7895   -0.1678 N   0  0  0  0  0
   10.5118    4.9138   -1.2295 C   0  0  0  0  0
   10.9928    3.5534   -0.7834 C   0  0  0  0  0
   12.2340    3.4061   -0.1492 C   0  0  0  0  0
   12.7033    2.1374    0.1982 C   0  0  0  0  0
   11.9338    1.0061   -0.0699 C   0  0  0  0  0
   10.6996    1.1387   -0.6990 C   0  0  0  0  0
   10.2395    2.4025   -1.0681 C   0  0  0  0  0
   11.8224    7.6870   -0.1198 C   0  0  0  0  0
   12.5045    8.2937    0.9567 C   0  0  0  0  0
   13.7065    8.9786    0.7765 C   0  0  0  0  0
   14.2633    9.0620   -0.4924 C   0  0  0  0  0
   13.5946    8.5008   -1.5808 C   0  0  0  0  0
   12.3664    7.8477   -1.3987 C   0  0  0  0  0
   11.6851    7.4232   -2.5066 O   0  0  0  0  0
    5.4657    8.9951   -1.0293 H   0  0  0  0  0
    5.8618    7.2673   -1.1078 H   0  0  0  0  0
    6.9822    8.3770   -0.3323 H   0  0  0  0  0
    5.2789    8.8704    1.4426 H   0  0  0  0  0
    4.1589    7.7144    0.7198 H   0  0  0  0  0
    7.1190    5.1656    2.7119 H   0  0  0  0  0
    5.4120    2.9073    1.5300 H   0  0  0  0  0
    5.1549    3.7086    3.0778 H   0  0  0  0  0
    6.6176    2.7481    2.8259 H   0  0  0  0  0
   11.3461    5.3697   -1.7529 H   0  0  0  0  0
    9.6951    4.8313   -1.9571 H   0  0  0  0  0
   12.8547    4.2753    0.0590 H   0  0  0  0  0
   13.6738    2.0298    0.6754 H   0  0  0  0  0
   12.2981    0.0203    0.2071 H   0  0  0  0  0
   10.0957    0.2592   -0.9081 H   0  0  0  0  0
    9.2800    2.4802   -1.5767 H   0  0  0  0  0
   12.0755    8.2516    1.9588 H   0  0  0  0  0
   14.1938    9.4485    1.6272 H   0  0  0  0  0
   15.2047    9.5861   -0.6365 H   0  0  0  0  0
   14.0369    8.6018   -2.5678 H   0  0  0  0  0
   12.1616    7.7223   -3.3001 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  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
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
SMR000001967

>  <PubChem CID>
654779

>  <Formula>
C20H21N3O3S

>  <Molecular Weight>
383.466000

>  <IUPAC Name>
ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C(C)SC1=NN=C(N1CC2=CC=CC=C2)C3=CC=CC=C3O

>  <Isomeric SMILES>
CCOC(=O)C(C)SC1=NN=C(N1CC2=CC=CC=C2)C3=CC=CC=C3O

>  <InChI Std. ID>
InChI=1S/C20H21N3O3S/c1-3-26-19(25)14(2)27-20-22-21-18(16-11-7-8-12-17(16)24)23(20)13-15-9-5-4-6-10-15/h4-12,14,24H,3,13H2,1-2H3

>  <InChI Key>
ADMQIRCNQFXFEE-UHFFFAOYSA-N

