
 CHEMBL3633894

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.9422    0.5052    2.0154 C   0  0  0  0  0
    1.9907    1.7931    1.1894 C   0  0  0  0  0
    1.6144    3.0135    2.0107 C   0  0  0  0  0
    2.3294    3.3738    3.1659 C   0  0  0  0  0
    1.9913    4.5227    3.8836 C   0  0  0  0  0
    0.9364    5.3262    3.4576 C   0  0  0  0  0
    0.2192    4.9833    2.3136 C   0  0  0  0  0
    0.5569    3.8358    1.5934 C   0  0  0  0  0
    3.3014    1.9995    0.6009 N   0  0  0  0  0
    3.7296    1.3259   -0.5195 C   0  0  0  0  0
    3.0262    0.5369   -1.1441 O   0  0  0  0  0
    5.1612    1.6453   -0.9202 C   0  0  0  0  0
    6.3077    0.3893   -0.2936 S   0  0  0  0  0
    6.1116    0.6381    1.4355 C   0  0  0  0  0
    5.6986    1.7025    1.8835 O   0  0  0  0  0
    6.4088   -0.5087    2.3395 C   0  0  0  0  0
    7.2985   -1.5389    2.0041 C   0  0  0  0  0
    7.5217   -2.5920    2.8954 C   0  0  0  0  0
    6.8611   -2.6234    4.1228 C   0  0  0  0  0
    5.9839   -1.5980    4.4689 C   0  0  0  0  0
    5.7631   -0.5406    3.5848 C   0  0  0  0  0
    2.1434   -0.3702    1.3877 H   0  0  0  0  0
    0.9564    0.3709    2.4741 H   0  0  0  0  0
    2.6889    0.5034    2.8172 H   0  0  0  0  0
    1.2765    1.6772    0.3645 H   0  0  0  0  0
    3.1671    2.7696    3.5072 H   0  0  0  0  0
    2.5569    4.7942    4.7709 H   0  0  0  0  0
    0.6774    6.2242    4.0130 H   0  0  0  0  0
   -0.6000    5.6134    1.9765 H   0  0  0  0  0
   -0.0075    3.5923    0.6954 H   0  0  0  0  0
    4.0226    2.3990    1.1994 H   0  0  0  0  0
    5.4523    2.6413   -0.5716 H   0  0  0  0  0
    5.2104    1.6626   -2.0138 H   0  0  0  0  0
    7.8376   -1.5398    1.0603 H   0  0  0  0  0
    8.2121   -3.3896    2.6307 H   0  0  0  0  0
    7.0330   -3.4471    4.8111 H   0  0  0  0  0
    5.4698   -1.6216    5.4274 H   0  0  0  0  0
    5.0755    0.2536    3.8688 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633894

>  <PubChem CID>
2856847

>  <Formula>
C17H17NO2S

>  <Molecular Weight>
299.388000

>  <IUPAC Name>
S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)CSC(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)NC(=O)CSC(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C17H17NO2S/c1-13(14-8-4-2-5-9-14)18-16(19)12-21-17(20)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,19)

>  <InChI Key>
NYTPJIOIBBIUIK-UHFFFAOYSA-N

