
 CHEMBL2377264

 52 52  0  0  0  0  0  0  0  0999 V2000
    0.4858    5.1171   -0.1579 C   0  0  0  0  0
    1.9000    4.7533   -0.6015 C   0  0  0  0  0
    2.5792    3.7822    0.2756 N   0  0  0  0  0
    1.8400    2.5223    0.4543 C   0  0  0  0  0
    1.5996    1.6979   -0.8069 C   0  0  0  0  0
    3.9803    3.5978   -0.1673 C   0  0  0  0  0
    4.8386    2.7420    0.7802 C   0  0  0  0  0
    6.5745    2.5381    0.2358 S   0  0  0  0  0
    7.1920    4.2652    0.3418 C   0  0  0  0  0
    6.9560    4.9379    1.6852 C   0  0  0  0  0
    7.4719    4.4027    2.8781 C   0  0  0  0  0
    7.2845    5.0602    4.0950 C   0  0  0  0  0
    6.5829    6.2623    4.1378 C   0  0  0  0  0
    6.0688    6.8091    2.9646 C   0  0  0  0  0
    6.2555    6.1542    1.7459 C   0  0  0  0  0
    8.6853    4.2985   -0.0030 C   0  0  0  0  0
    9.5586    3.6117    0.5139 O   0  0  0  0  0
    8.9183    5.3179   -0.8875 O   0  0  0  0  0
   10.2777    5.7694   -0.9632 C   0  0  0  0  0
   10.3904    6.9371   -0.0267 C   0  0  0  0  0
   11.0602    8.0892   -0.2049 C   0  0  0  0  0
   11.9305    8.4117   -1.3866 C   0  0  0  0  0
   10.9850    9.1779    0.8360 C   0  0  0  0  0
    0.1094    5.9498   -0.7606 H   0  0  0  0  0
    0.4672    5.4280    0.8922 H   0  0  0  0  0
   -0.2097    4.2826   -0.2879 H   0  0  0  0  0
    2.4780    5.6862   -0.6023 H   0  0  0  0  0
    1.8748    4.3999   -1.6392 H   0  0  0  0  0
    0.8735    2.7306    0.9275 H   0  0  0  0  0
    2.3508    1.8965    1.1937 H   0  0  0  0  0
    0.9555    2.2250   -1.5162 H   0  0  0  0  0
    1.0989    0.7598   -0.5433 H   0  0  0  0  0
    2.5345    1.4382   -1.3111 H   0  0  0  0  0
    4.4340    4.5929   -0.2292 H   0  0  0  0  0
    4.0106    3.1784   -1.1815 H   0  0  0  0  0
    4.4446    1.7218    0.8228 H   0  0  0  0  0
    4.8133    3.1353    1.8010 H   0  0  0  0  0
    6.6660    4.8121   -0.4490 H   0  0  0  0  0
    8.0359    3.4702    2.8661 H   0  0  0  0  0
    7.6919    4.6346    5.0083 H   0  0  0  0  0
    6.4401    6.7745    5.0858 H   0  0  0  0  0
    5.5242    7.7492    2.9983 H   0  0  0  0  0
    5.8521    6.6078    0.8427 H   0  0  0  0  0
   10.4526    6.0548   -2.0035 H   0  0  0  0  0
   10.9966    4.9865   -0.7033 H   0  0  0  0  0
    9.8346    6.8132    0.9022 H   0  0  0  0  0
   11.9862    7.5979   -2.1140 H   0  0  0  0  0
   12.9520    8.6153   -1.0514 H   0  0  0  0  0
   11.5539    9.2996   -1.9057 H   0  0  0  0  0
   10.3127    8.9177    1.6593 H   0  0  0  0  0
   10.6099   10.1036    0.3865 H   0  0  0  0  0
   11.9762    9.3701    1.2601 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
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 23 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2377264

>  <PubChem CID>
73348823

>  <Formula>
C19H29NO2S

>  <Molecular Weight>
335.506000

>  <IUPAC Name>
3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCSC(C1=CC=CC=C1)C(=O)OCC=C(C)C

>  <Isomeric SMILES>
CCN(CC)CCSC(C1=CC=CC=C1)C(=O)OCC=C(C)C

>  <InChI Std. ID>
InChI=1S/C19H29NO2S/c1-5-20(6-2)13-15-23-18(17-10-8-7-9-11-17)19(21)22-14-12-16(3)4/h7-12,18H,5-6,13-15H2,1-4H3

>  <InChI Key>
AFRNYKHUZYGINS-UHFFFAOYSA-N

