
 AC1NB7KM

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.6970   -1.5800    0.5075 C   0  0  0  0  0
    2.4691   -0.1861    0.6966 O   0  0  0  0  0
    3.4242    0.6535    0.1702 C   0  0  0  0  0
    3.5163    1.9319    0.7637 C   0  0  0  0  0
    4.4791    2.8311    0.3110 C   0  0  0  0  0
    5.3164    2.4734   -0.7488 C   0  0  0  0  0
    5.1966    1.2334   -1.3770 C   0  0  0  0  0
    4.2467    0.3214   -0.9136 C   0  0  0  0  0
    6.5551    3.6309   -1.2717 S   0  0  0  0  0
    7.3991    3.8892   -0.1262 O   0  0  0  0  0
    7.1127    3.1584   -2.5208 O   0  0  0  0  0
    5.6384    5.0204   -1.6041 N   0  0  0  0  0
    6.3765    6.3154   -1.5394 C   0  0  0  0  0
    7.1106    6.5886   -2.8528 C   0  0  0  0  0
    6.1845    6.6226   -3.9502 O   0  0  0  0  0
    5.5148    5.3601   -4.0850 C   0  0  0  0  0
    4.7523    4.9804   -2.8069 C   0  0  0  0  0
    2.6325    2.2218    1.8256 N   0  0  0  0  0
    2.4176    3.4449    2.4396 C   0  0  0  0  0
    2.9192    4.5167    2.1069 O   0  0  0  0  0
    1.4622    3.3593    3.6200 C   0  0  0  0  0
    2.4463    3.2651    5.1552 S   0  0  0  0  0
    1.1861    3.5061    6.4153 C   0  0  0  0  0
    1.5590    4.2483    7.5533 C   0  0  0  0  0
    0.6700    4.4321    8.6109 C   0  0  0  0  0
   -0.5984    3.8754    8.5505 C   0  0  0  0  0
   -0.9627    3.1403    7.4269 C   0  0  0  0  0
   -0.0940    2.9379    6.3588 N   0  0  0  0  0
   -0.5009    2.2327    5.3774 O   0  0  0  0  0
    1.9847   -2.1230    1.1361 H   0  0  0  0  0
    3.7066   -1.8659    0.8229 H   0  0  0  0  0
    2.5108   -1.8715   -0.5309 H   0  0  0  0  0
    4.6160    3.8019    0.7783 H   0  0  0  0  0
    5.8411    0.9662   -2.2116 H   0  0  0  0  0
    4.1647   -0.6349   -1.4202 H   0  0  0  0  0
    7.0658    6.3350   -0.6903 H   0  0  0  0  0
    5.6336    7.1027   -1.3593 H   0  0  0  0  0
    7.6000    7.5663   -2.8055 H   0  0  0  0  0
    7.8832    5.8379   -3.0529 H   0  0  0  0  0
    4.8082    5.4522   -4.9162 H   0  0  0  0  0
    6.2486    4.6002   -4.3705 H   0  0  0  0  0
    3.9453    5.7035   -2.6346 H   0  0  0  0  0
    4.2793    3.9999   -2.9161 H   0  0  0  0  0
    2.0553    1.4336    2.1080 H   0  0  0  0  0
    0.8334    2.4757    3.4981 H   0  0  0  0  0
    0.8256    4.2500    3.6158 H   0  0  0  0  0
    2.5551    4.6834    7.6198 H   0  0  0  0  0
    0.9749    5.0037    9.4853 H   0  0  0  0  0
   -1.3001    4.0015    9.3707 H   0  0  0  0  0
   -1.9209    2.6614    7.2896 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
M  CHG  2  28   1  29  -1
M  END

>  <Chemical Name>
AC1NB7KM

>  <PubChem CID>
4438847

>  <Formula>
C18H21N3O6S2

>  <Molecular Weight>
439.501000

>  <IUPAC Name>
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CSC3=CC=CC=[N+]3[O-]

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CSC3=CC=CC=[N+]3[O-]

>  <InChI Std. ID>
InChI=1S/C18H21N3O6S2/c1-26-16-6-5-14(29(24,25)20-8-10-27-11-9-20)12-15(16)19-17(22)13-28-18-4-2-3-7-21(18)23/h2-7,12H,8-11,13H2,1H3,(H,19,22)

>  <InChI Key>
AYCCTTRGRSAARV-UHFFFAOYSA-N

