
 CHEMBL41139

 43 43  0  0  0  0  0  0  0  0999 V2000
    4.6855   -1.0489   -1.4514 C   0  0  0  0  0
    3.9825   -0.2940   -0.3262 C   0  0  0  0  0
    4.7517    0.8488    0.2158 N   0  0  0  0  0
    4.0726    1.4277    1.3990 C   0  0  0  0  0
    3.8455    0.4515    2.5522 C   0  0  0  0  0
    4.9586    1.8785   -0.8282 C   0  0  0  0  0
    5.7514    3.1257   -0.4122 C   0  0  0  0  0
    7.1461    2.7971    0.1094 C   0  0  0  0  0
    8.0036    4.3424    0.5813 S   0  0  0  0  0
    7.3079    4.8831    1.7982 O   0  0  0  0  0
    9.5257    3.5658    1.1888 C   0  0  0  0  0
   10.5780    3.2716    0.3038 C   0  0  0  0  0
   11.7559    2.7012    0.8047 C   0  0  0  0  0
   11.9035    2.4246    2.1716 C   0  0  0  0  0
   10.8092    2.6539    3.0242 C   0  0  0  0  0
    9.6428    3.2464    2.5455 C   0  0  0  0  0
   10.8989    2.2429    4.7020 Cl  0  0  0  0  0
   13.0485    1.7294    2.6065 N   0  0  0  0  0
   10.3774    3.5840   -1.0167 O   0  0  0  0  0
   11.2223    2.9431   -1.9660 C   0  0  0  0  0
    4.1181   -1.9533   -1.6998 H   0  0  0  0  0
    5.6923   -1.3595   -1.1502 H   0  0  0  0  0
    4.7593   -0.4559   -2.3678 H   0  0  0  0  0
    3.8216   -1.0369    0.4612 H   0  0  0  0  0
    2.9929    0.0322   -0.6683 H   0  0  0  0  0
    3.1125    1.8764    1.1137 H   0  0  0  0  0
    4.6937    2.2270    1.8149 H   0  0  0  0  0
    3.0514   -0.2679    2.3286 H   0  0  0  0  0
    3.5362    1.0016    3.4471 H   0  0  0  0  0
    4.7611   -0.0960    2.7958 H   0  0  0  0  0
    3.9894    2.2058   -1.2267 H   0  0  0  0  0
    5.5122    1.4373   -1.6637 H   0  0  0  0  0
    5.1872    3.7109    0.3241 H   0  0  0  0  0
    5.8416    3.7778   -1.2918 H   0  0  0  0  0
    7.7372    2.3012   -0.6663 H   0  0  0  0  0
    7.1021    2.1516    0.9911 H   0  0  0  0  0
   12.5853    2.4666    0.1455 H   0  0  0  0  0
    8.8196    3.4518    3.2268 H   0  0  0  0  0
   13.8981    1.9653    2.1032 H   0  0  0  0  0
   13.1702    1.7796    3.6176 H   0  0  0  0  0
   10.8240    3.1553   -2.9626 H   0  0  0  0  0
   11.2199    1.8558   -1.8309 H   0  0  0  0  0
   12.2393    3.3462   -1.9213 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41139

>  <PubChem CID>
14116956

>  <Formula>
C14H23ClN2O2S

>  <Molecular Weight>
318.860000

>  <IUPAC Name>
2-chloro-4-[3-(diethylamino)propylsulfinyl]-5-methoxyaniline

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCCS(=O)C1=C(C=C(C(=C1)Cl)N)OC

>  <Isomeric SMILES>
CCN(CC)CCCS(=O)C1=C(C=C(C(=C1)Cl)N)OC

>  <InChI Std. ID>
InChI=1S/C14H23ClN2O2S/c1-4-17(5-2)7-6-8-20(18)14-9-11(15)12(16)10-13(14)19-3/h9-10H,4-8,16H2,1-3H3

>  <InChI Key>
DUHWMNNAAIDWPF-UHFFFAOYSA-N

