
 CHEMBL83326

 41 42  0  0  0  0  0  0  0  0999 V2000
    5.5168    3.1122   -2.2430 C   0  0  0  0  0
    5.1397    2.7291   -0.9569 C   0  0  0  0  0
    3.9716    1.9903   -0.7605 C   0  0  0  0  0
    3.1668    1.6349   -1.8508 C   0  0  0  0  0
    3.5533    2.0295   -3.1394 C   0  0  0  0  0
    4.7250    2.7611   -3.3340 C   0  0  0  0  0
    1.9081    0.8237   -1.6453 C   0  0  0  0  0
    2.1583   -0.6882   -1.4877 C   0  0  0  0  0
    0.8897   -1.4422   -1.0579 C   0  0  0  0  0
    0.4201   -1.1249    0.6750 S   0  0  0  0  0
    2.6025   -1.2731   -2.8274 C   0  0  0  0  0
    1.8059   -1.6962   -3.6573 O   0  0  0  0  0
    3.9605   -1.2406   -3.0356 N   0  0  0  0  0
    4.5717   -1.6963   -4.2619 C   0  0  0  0  0
    5.4380   -2.9013   -4.0103 C   0  0  0  0  0
    6.7987   -2.7500   -3.7076 C   0  0  0  0  0
    7.5765   -3.8749   -3.4700 C   0  0  0  0  0
    7.0235   -5.1518   -3.5212 C   0  0  0  0  0
    5.6747   -5.3211   -3.8059 C   0  0  0  0  0
    4.8825   -4.1933   -4.0446 C   0  0  0  0  0
    7.8515   -6.2132   -3.2811 O   0  0  0  0  0
    8.9026   -3.7178   -3.1827 O   0  0  0  0  0
    6.4255    3.6894   -2.3945 H   0  0  0  0  0
    5.7541    3.0113   -0.1057 H   0  0  0  0  0
    3.6897    1.7030    0.2505 H   0  0  0  0  0
    2.9460    1.7620   -4.0024 H   0  0  0  0  0
    5.0173    3.0605   -4.3373 H   0  0  0  0  0
    1.2191    1.0078   -2.4811 H   0  0  0  0  0
    1.4047    1.2297   -0.7596 H   0  0  0  0  0
    2.9518   -0.8757   -0.7522 H   0  0  0  0  0
    1.0488   -2.5231   -1.1482 H   0  0  0  0  0
    0.0378   -1.1860   -1.6984 H   0  0  0  0  0
   -0.1582    0.0684    0.4694 H   0  0  0  0  0
    4.5658   -0.8263   -2.3377 H   0  0  0  0  0
    5.1750   -0.8685   -4.6521 H   0  0  0  0  0
    3.8154   -1.9239   -5.0210 H   0  0  0  0  0
    7.2561   -1.7658   -3.6598 H   0  0  0  0  0
    5.2221   -6.3067   -3.8452 H   0  0  0  0  0
    3.8222   -4.3205   -4.2605 H   0  0  0  0  0
    7.3259   -7.0279   -3.3602 H   0  0  0  0  0
    9.2336   -4.6300   -3.0599 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL83326

>  <PubChem CID>
14557749

>  <Formula>
C17H19NO3S

>  <Molecular Weight>
317.403000

>  <IUPAC Name>
2-benzyl-N-[(3,4-dihydroxyphenyl)methyl]-3-sulfanylpropanamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(CS)C(=O)NCC2=CC(=C(C=C2)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC(CS)C(=O)NCC2=CC(=C(C=C2)O)O

>  <InChI Std. ID>
InChI=1S/C17H19NO3S/c19-15-7-6-13(9-16(15)20)10-18-17(21)14(11-22)8-12-4-2-1-3-5-12/h1-7,9,14,19-20,22H,8,10-11H2,(H,18,21)

>  <InChI Key>
GWCXHVZCYNRBKJ-UHFFFAOYSA-N

