
 SMR000155400

 47 51  0  0  0  0  0  0  0  0999 V2000
   -2.4560   -2.1827    5.1894 C   0  0  0  0  0
   -3.1895   -2.9503    4.1069 C   0  0  0  0  0
   -2.4565   -2.8993    2.8772 O   0  0  0  0  0
   -1.1352   -3.2237    3.0527 C   0  0  0  0  0
   -0.3620   -3.5885    1.9425 C   0  0  0  0  0
    1.0129   -3.8405    2.1152 C   0  0  0  0  0
    1.6053   -3.7648    3.3748 C   0  0  0  0  0
    0.8312   -3.4262    4.4786 C   0  0  0  0  0
   -0.5251   -3.1414    4.3174 C   0  0  0  0  0
   -1.1915   -2.7887    5.4649 O   0  0  0  0  0
   -0.8743   -3.7110    0.5466 C   0  0  0  0  0
   -0.0832   -3.4567   -0.3673 O   0  0  0  0  0
   -2.2726   -4.2427    0.2673 C   0  0  0  0  0
   -3.0414   -3.1870   -0.9892 S   0  0  0  0  0
   -4.6443   -3.8307   -1.0939 C   0  0  0  0  0
   -4.9646   -5.0745   -0.8248 N   0  0  0  0  0
   -6.3256   -5.1878   -0.9297 N   0  0  0  0  0
   -6.8149   -4.0110   -1.2837 C   0  0  0  0  0
   -5.7871   -3.0742   -1.3287 N   0  0  0  0  0
   -5.8940   -1.6553   -1.4291 C   0  0  0  0  0
   -6.9161   -0.9857   -0.7390 C   0  0  0  0  0
   -6.9877    0.4074   -0.7855 C   0  0  0  0  0
   -6.0486    1.1435   -1.5030 C   0  0  0  0  0
   -5.0378    0.4834   -2.1974 C   0  0  0  0  0
   -4.9646   -0.9109   -2.1707 C   0  0  0  0  0
   -8.2387    1.2220    0.0693 Cl  0  0  0  0  0
   -8.2055   -3.8338   -1.6104 C   0  0  0  0  0
   -9.2730   -4.4511   -0.9838 C   0  0  0  0  0
  -10.5315   -4.0696   -1.5343 C   0  0  0  0  0
  -10.3859   -3.1995   -2.5908 C   0  0  0  0  0
   -8.7421   -2.8821   -2.9344 S   0  0  0  0  0
   -3.0359   -2.1897    6.1179 H   0  0  0  0  0
   -2.2857   -1.1390    4.8994 H   0  0  0  0  0
   -4.1732   -2.5062    3.9268 H   0  0  0  0  0
   -3.3347   -4.0019    4.3843 H   0  0  0  0  0
    1.6333   -4.0978    1.2570 H   0  0  0  0  0
    2.6681   -3.9625    3.4897 H   0  0  0  0  0
    1.2876   -3.3600    5.4630 H   0  0  0  0  0
   -2.9062   -4.2879    1.1503 H   0  0  0  0  0
   -2.1679   -5.2647   -0.1119 H   0  0  0  0  0
   -7.6401   -1.5245   -0.1323 H   0  0  0  0  0
   -6.0984    2.2291   -1.5261 H   0  0  0  0  0
   -4.3029    1.0527   -2.7631 H   0  0  0  0  0
   -4.1847   -1.3887   -2.7599 H   0  0  0  0  0
   -9.1543   -5.1409   -0.1554 H   0  0  0  0  0
  -11.4920   -4.4215   -1.1775 H   0  0  0  0  0
  -11.1652   -2.7510   -3.1922 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 29 30  2  0  0  0
 29 46  1  0  0  0
 30 31  1  0  0  0
 30 47  1  0  0  0
M  END

>  <Chemical Name>
SMR000155400

>  <PubChem CID>
2342022

>  <Formula>
C22H16ClN3O3S2

>  <Molecular Weight>
469.958000

>  <IUPAC Name>
2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COC2=C(C=CC=C2O1)C(=O)CSC3=NN=C(N3C4=CC(=CC=C4)Cl)C5=CC=CS5

>  <Isomeric SMILES>
C1COC2=C(C=CC=C2O1)C(=O)CSC3=NN=C(N3C4=CC(=CC=C4)Cl)C5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C22H16ClN3O3S2/c23-14-4-1-5-15(12-14)26-21(19-8-3-11-30-19)24-25-22(26)31-13-17(27)16-6-2-7-18-20(16)29-10-9-28-18/h1-8,11-12H,9-10,13H2

>  <InChI Key>
AADPSPMQYLGCHH-UHFFFAOYSA-N

