
 AC1NVS6H

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.1832   -3.4777   -0.7005 C   0  0  0  0  0
    2.4270   -2.6482   -0.7629 C   0  0  0  0  0
    2.4337   -1.3486   -1.0832 C   0  0  0  0  0
    3.6778   -0.5263   -1.1345 C   0  0  0  0  0
    3.7094    0.7555   -1.3442 N   0  0  0  0  0
    2.4225    1.3095   -1.5330 O   0  0  0  0  0
    2.4023    2.9210   -1.8940 S   0  0  0  0  0
    3.6388    3.3153   -2.5447 O   0  0  0  0  0
    1.1214    3.2035   -2.5198 O   0  0  0  0  0
    2.3865    3.7115   -0.2959 C   0  0  0  0  0
    1.3184    4.5376    0.0681 C   0  0  0  0  0
    1.3208    5.1476    1.3229 C   0  0  0  0  0
    2.3822    4.9318    2.2039 C   0  0  0  0  0
    3.4491    4.1114    1.8331 C   0  0  0  0  0
    3.4570    3.5015    0.5788 C   0  0  0  0  0
    4.9743   -1.2633   -0.9222 C   0  0  0  0  0
    4.9431   -2.5650   -0.5981 C   0  0  0  0  0
    3.6975   -3.3370   -0.4480 C   0  0  0  0  0
    3.7347   -4.5080   -0.0911 O   0  0  0  0  0
    6.2626   -0.4712   -1.1194 C   0  0  0  0  0
    6.6402    0.2748    0.1634 C   0  0  0  0  0
    7.4566   -1.3097   -1.5979 C   0  0  0  0  0
    0.2941   -2.9011   -0.9773 H   0  0  0  0  0
    1.0280   -3.8616    0.3131 H   0  0  0  0  0
    1.2530   -4.3268   -1.3884 H   0  0  0  0  0
    1.5013   -0.8447   -1.3121 H   0  0  0  0  0
    0.4895    4.7166   -0.6132 H   0  0  0  0  0
    0.4971    5.7955    1.6142 H   0  0  0  0  0
    2.3812    5.4110    3.1804 H   0  0  0  0  0
    4.2771    3.9539    2.5203 H   0  0  0  0  0
    4.2977    2.8768    0.2873 H   0  0  0  0  0
    5.8428   -3.1426   -0.4200 H   0  0  0  0  0
    6.0957    0.2711   -1.9109 H   0  0  0  0  0
    6.8629   -0.4219    0.9793 H   0  0  0  0  0
    5.8334    0.9340    0.4983 H   0  0  0  0  0
    7.5276    0.8965    0.0011 H   0  0  0  0  0
    7.8083   -2.0023   -0.8256 H   0  0  0  0  0
    8.2986   -0.6584   -1.8582 H   0  0  0  0  0
    7.1993   -1.8891   -2.4913 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 18  1  0  0  0
  3  4  1  0  0  0
  3 26  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 27  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
AC1NVS6H

>  <PubChem CID>
5650290

>  <Formula>
C16H17NO4S

>  <Molecular Weight>
319.375000

>  <IUPAC Name>
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <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/h4-11H,1-3H3/b17-15+

>  <InChI Key>
CJSTXIHKKPOTLD-BMRADRMJSA-N

