
 BDBM34796

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.8735    0.3620    0.0073 C   0  0  0  0  0
    2.3676    0.3436   -0.1403 C   0  0  0  0  0
    3.1021    1.4894   -0.4482 C   0  0  0  0  0
    4.4839    1.4302   -0.6205 C   0  0  0  0  0
    5.1612    0.2095   -0.4792 C   0  0  0  0  0
    4.4469   -0.9564   -0.1263 C   0  0  0  0  0
    3.0509   -0.8765   -0.0017 C   0  0  0  0  0
    5.1091   -2.2065   -0.0250 N   0  0  0  0  0
    4.4711   -3.2642    0.6668 O   0  0  0  0  0
    5.5117   -4.3231    1.3868 S   0  0  0  0  0
    6.0535   -5.1908    0.3591 O   0  0  0  0  0
    6.3935   -3.5652    2.2575 O   0  0  0  0  0
    4.4789   -5.3180    2.4327 C   0  0  0  0  0
    4.8030   -6.6650    2.6248 C   0  0  0  0  0
    3.9816   -7.4610    3.4225 C   0  0  0  0  0
    2.8432   -6.9132    4.0160 C   0  0  0  0  0
    2.5215   -5.5688    3.8158 C   0  0  0  0  0
    3.3385   -4.7637    3.0208 C   0  0  0  0  0
    6.6209    0.1993   -0.6983 C   0  0  0  0  0
    7.4505    0.4207    0.3327 C   0  0  0  0  0
    7.0822   -0.0600   -2.1015 C   0  0  0  0  0
    2.4480    2.6802   -0.5912 O   0  0  0  0  0
    0.4695    1.3778    0.0516 H   0  0  0  0  0
    0.5808   -0.1415    0.9349 H   0  0  0  0  0
    0.4088   -0.1522   -0.8400 H   0  0  0  0  0
    5.0469    2.3239   -0.8744 H   0  0  0  0  0
    2.4795   -1.7782    0.2065 H   0  0  0  0  0
    6.0800   -2.0710    0.2768 H   0  0  0  0  0
    5.6863   -7.0978    2.1593 H   0  0  0  0  0
    4.2266   -8.5088    3.5805 H   0  0  0  0  0
    2.2040   -7.5371    4.6369 H   0  0  0  0  0
    1.6321   -5.1511    4.2824 H   0  0  0  0  0
    3.0812   -3.7173    2.8761 H   0  0  0  0  0
    7.0802    0.6069    1.3373 H   0  0  0  0  0
    8.5282    0.4212    0.1990 H   0  0  0  0  0
    6.7618   -1.0514   -2.4389 H   0  0  0  0  0
    8.1738   -0.0195   -2.1817 H   0  0  0  0  0
    6.6738    0.6887   -2.7888 H   0  0  0  0  0
    3.0979    3.3751   -0.7855 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 22  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM34796

>  <PubChem CID>
91896221

>  <Formula>
C16H17NO4S

>  <Molecular Weight>
319.375000

>  <IUPAC Name>
(4-hydroxy-5-methyl-2-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)NOS(=O)(=O)C2=CC=CC=C2)C(=C)C)O

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

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

>  <InChI Key>
CAJYERVBYUDRSA-UHFFFAOYSA-N

