
 MLS000552453

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.3772    1.7668    1.3328 C   0  0  0  0  0
    2.7279    2.2858    0.8730 C   0  0  0  0  0
    3.7113    1.2977    1.1821 O   0  0  0  0  0
    4.9661    1.6507    0.7299 C   0  0  0  0  0
    5.2811    2.9328    0.6365 N   0  0  0  0  0
    6.5224    3.1387    0.2292 C   0  0  0  0  0
    7.3940    2.1930   -0.1016 N   0  0  0  0  0
    6.9799    0.9354    0.0243 C   0  0  0  0  0
    5.7648    0.6269    0.4607 N   0  0  0  0  0
    7.8712   -0.0919   -0.2966 N   0  0  0  0  0
    7.2576   -1.4001   -0.4729 C   0  0  0  0  0
    8.9059    0.2786   -1.2504 C   0  0  0  0  0
    7.0233    4.8360    0.0668 S   0  0  0  0  0
    8.7980    4.6642    0.4386 C   0  0  0  0  0
    9.4762    6.0299    0.3890 C   0  0  0  0  0
   10.8618    5.8445    0.6915 O   0  0  0  0  0
   11.6798    6.9433    0.6512 C   0  0  0  0  0
   13.0401    6.7303    0.9376 C   0  0  0  0  0
   13.9534    7.7875    0.9169 C   0  0  0  0  0
   13.5089    9.0683    0.6085 C   0  0  0  0  0
   12.1653    9.2994    0.3238 C   0  0  0  0  0
   11.2516    8.2401    0.3466 C   0  0  0  0  0
   14.6244   10.3775    0.5764 Cl  0  0  0  0  0
   13.6403    5.1543    1.3250 Cl  0  0  0  0  0
    0.5817    2.4676    1.0671 H   0  0  0  0  0
    1.3729    1.6248    2.4178 H   0  0  0  0  0
    1.1606    0.7943    0.8814 H   0  0  0  0  0
    2.9394    3.2275    1.3945 H   0  0  0  0  0
    2.6980    2.4606   -0.2107 H   0  0  0  0  0
    6.7409   -1.7294    0.4361 H   0  0  0  0  0
    8.0251   -2.1545   -0.6819 H   0  0  0  0  0
    6.5517   -1.4019   -1.3118 H   0  0  0  0  0
    9.5315    1.0951   -0.8733 H   0  0  0  0  0
    8.4720    0.5729   -2.2132 H   0  0  0  0  0
    9.5780   -0.5670   -1.4322 H   0  0  0  0  0
    9.2780    3.9972   -0.2856 H   0  0  0  0  0
    8.9313    4.2173    1.4307 H   0  0  0  0  0
    9.0276    6.6998    1.1333 H   0  0  0  0  0
    9.3722    6.4546   -0.6169 H   0  0  0  0  0
   15.0017    7.6104    1.1394 H   0  0  0  0  0
   11.8193   10.3020    0.0831 H   0  0  0  0  0
   10.2139    8.4649    0.1208 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
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M  END

>  <Chemical Name>
MLS000552453

>  <PubChem CID>
1894428

>  <Formula>
C15H18Cl2N4O2S

>  <Molecular Weight>
389.295000

>  <IUPAC Name>
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-6-ethoxy-N,N-dimethyl-1,3,5-triazin-2-amine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=NC(=NC(=N1)N(C)C)SCCOC2=C(C=C(C=C2)Cl)Cl

>  <Isomeric SMILES>
CCOC1=NC(=NC(=N1)N(C)C)SCCOC2=C(C=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C15H18Cl2N4O2S/c1-4-22-14-18-13(21(2)3)19-15(20-14)24-8-7-23-12-6-5-10(16)9-11(12)17/h5-6,9H,4,7-8H2,1-3H3

>  <InChI Key>
AYTQUIGQFYRMRK-UHFFFAOYSA-N

