
 BDBM46978

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.9990   -0.4332   -0.1226 C   0  0  0  0  0
    2.4966   -0.4156   -0.2710 C   0  0  0  0  0
    3.2121    0.7803   -0.4551 C   0  0  0  0  0
    4.6185    0.7279   -0.5048 C   0  0  0  0  0
    5.3445   -0.4753   -0.4002 C   0  0  0  0  0
    4.5999   -1.6508   -0.2250 C   0  0  0  0  0
    3.2018   -1.6240   -0.1580 C   0  0  0  0  0
    5.2326   -2.8570   -0.0801 O   0  0  0  0  0
    6.8322   -0.4457   -0.5064 C   0  0  0  0  0
    7.5558    0.5725   -0.0052 C   0  0  0  0  0
    7.5270   -1.5872   -1.1995 C   0  0  0  0  0
    2.5428    2.0260   -0.4596 N   0  0  0  0  0
    3.2792    3.2014   -0.7147 O   0  0  0  0  0
    2.3905    4.5875   -0.6631 S   0  0  0  0  0
    1.4934    4.5841   -1.8061 O   0  0  0  0  0
    1.8682    4.7702    0.6785 O   0  0  0  0  0
    3.6205    5.8413   -0.9361 C   0  0  0  0  0
    3.9406    6.2238   -2.2420 C   0  0  0  0  0
    4.9125    7.2027   -2.4484 C   0  0  0  0  0
    5.5505    7.7964   -1.3573 C   0  0  0  0  0
    5.2173    7.4193   -0.0551 C   0  0  0  0  0
    4.2475    6.4410    0.1611 C   0  0  0  0  0
    0.5192    0.1567   -0.9095 H   0  0  0  0  0
    0.7147   -0.0373    0.8572 H   0  0  0  0  0
    0.6025   -1.4507   -0.2072 H   0  0  0  0  0
    5.1617    1.6582   -0.6500 H   0  0  0  0  0
    2.6486   -2.5464   -0.0018 H   0  0  0  0  0
    4.5753   -3.5426    0.1171 H   0  0  0  0  0
    7.1096    1.4083    0.5240 H   0  0  0  0  0
    8.6380    0.5861   -0.0924 H   0  0  0  0  0
    6.9842   -1.8955   -2.0991 H   0  0  0  0  0
    7.6330   -2.4463   -0.5295 H   0  0  0  0  0
    8.5368   -1.3065   -1.5205 H   0  0  0  0  0
    1.6613    1.9994   -0.9743 H   0  0  0  0  0
    3.4452    5.7676   -3.0964 H   0  0  0  0  0
    5.1741    7.5056   -3.4597 H   0  0  0  0  0
    6.3079    8.5596   -1.5223 H   0  0  0  0  0
    5.7137    7.8898    0.7907 H   0  0  0  0  0
    3.9910    6.1531    1.1788 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM46978

>  <PubChem CID>
91896694

>  <Formula>
C16H17NO4S

>  <Molecular Weight>
319.375000

>  <IUPAC Name>
(4-hydroxy-2-methyl-5-prop-1-en-2-ylanilino) benzenesulfonate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C(=C1)O)C(=C)C)NOS(=O)(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
CC1=C(C=C(C(=C1)O)C(=C)C)NOS(=O)(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C16H17NO4S/c1-11(2)14-10-15(12(3)9-16(14)18)17-21-22(19,20)13-7-5-4-6-8-13/h4-10,17-18H,1H2,2-3H3

>  <InChI Key>
BFQSXMLNYMUQOI-UHFFFAOYSA-N

