
 AC1NW0NQ

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.8083   -4.5948    3.4087 C   0  0  0  0  0
    4.4953   -3.5278    2.6155 C   0  0  0  0  0
    3.8417   -2.6368    1.8578 C   0  0  0  0  0
    4.5343   -1.5796    1.0664 C   0  0  0  0  0
    3.9477   -0.7128    0.2967 N   0  0  0  0  0
    2.5435   -0.8726    0.2805 O   0  0  0  0  0
    1.7394    0.2203   -0.6582 S   0  0  0  0  0
    0.3418   -0.1727   -0.6924 O   0  0  0  0  0
    2.1068    1.5660   -0.2565 O   0  0  0  0  0
    2.3921   -0.0535   -2.2952 C   0  0  0  0  0
    1.7864   -0.9994   -3.1298 C   0  0  0  0  0
    2.2867   -1.1967   -4.4170 C   0  0  0  0  0
    3.3768   -0.4484   -4.8658 C   0  0  0  0  0
    3.9696    0.5025   -4.0329 C   0  0  0  0  0
    3.4757    0.7068   -2.7446 C   0  0  0  0  0
    6.0259   -1.5411    1.1852 C   0  0  0  0  0
    6.6716   -2.4354    1.9448 C   0  0  0  0  0
    5.9742   -3.4904    2.7004 C   0  0  0  0  0
    6.6105   -4.2955    3.3689 O   0  0  0  0  0
    6.7492   -0.4714    0.4227 C   0  0  0  0  0
    2.7197   -4.5495    3.2965 H   0  0  0  0  0
    4.0358   -4.4879    4.4745 H   0  0  0  0  0
    4.1339   -5.5873    3.0799 H   0  0  0  0  0
    2.7595   -2.6665    1.7994 H   0  0  0  0  0
    0.9301   -1.5781   -2.7908 H   0  0  0  0  0
    1.8239   -1.9291   -5.0745 H   0  0  0  0  0
    3.7619   -0.6026   -5.8712 H   0  0  0  0  0
    4.8137    1.0872   -4.3906 H   0  0  0  0  0
    3.9384    1.4505   -2.0990 H   0  0  0  0  0
    7.7513   -2.4333    2.0471 H   0  0  0  0  0
    6.5514   -0.5610   -0.6509 H   0  0  0  0  0
    7.8340   -0.5333    0.5624 H   0  0  0  0  0
    6.4308    0.5215    0.7570 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4 16  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 20 31  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
AC1NW0NQ

>  <PubChem CID>
5663704

>  <Formula>
C14H13NO4S

>  <Molecular Weight>
291.321000

>  <IUPAC Name>
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CC1=C/C(=N\OS(=O)(=O)C2=CC=CC=C2)/C(=CC1=O)C

>  <InChI Std. ID>
InChI=1S/C14H13NO4S/c1-10-9-14(16)11(2)8-13(10)15-19-20(17,18)12-6-4-3-5-7-12/h3-9H,1-2H3/b15-13+

>  <InChI Key>
AEPLJPYPGBUUDJ-FYWRMAATSA-N

