
 SMR000363287

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.3486    0.5657   -2.2742 C   0  0  0  0  0
    2.2313    0.4075   -1.0892 C   0  0  0  0  0
    2.8138   -0.7500   -0.6010 C   0  0  0  0  0
    3.6909   -0.4014    0.8418 S   0  0  0  0  0
    3.3701    1.2678    0.7020 C   0  0  0  0  0
    2.6041    1.5219   -0.3416 N   0  0  0  0  0
    2.2841    2.9130   -0.7024 C   0  0  0  0  0
    0.9360    3.3547   -0.1200 C   0  0  0  0  0
    0.5901    4.8344   -0.3321 C   0  0  0  0  0
   -0.0258    5.2064   -1.6848 C   0  0  0  0  0
    1.0258    4.9151   -3.0824 S   0  0  0  0  0
    0.5193    5.8168   -4.1042 O   0  0  0  0  0
    2.3574    5.2204   -2.5620 O   0  0  0  0  0
    0.8113    3.4882   -3.3341 O   0  0  0  0  0
    2.7889   -2.1536   -1.1477 C   0  0  0  0  0
    3.9361   -2.3996   -2.1355 C   0  0  0  0  0
    5.2168   -2.2448   -1.4964 O   0  0  0  0  0
    5.6789   -3.3171   -0.8160 C   0  0  0  0  0
    5.0856   -4.3739   -0.6594 O   0  0  0  0  0
    6.9331   -2.9841   -0.1043 C   0  0  0  0  0
    7.9584   -2.1810   -0.6306 C   0  0  0  0  0
    9.0834   -1.8767    0.1531 C   0  0  0  0  0
    9.2036   -2.3757    1.4521 C   0  0  0  0  0
    8.1963   -3.2032    1.9537 C   0  0  0  0  0
    7.0669   -3.5167    1.1912 C   0  0  0  0  0
    8.3183   -3.7395    3.3041 N   0  0  0  0  0
    7.9410   -4.9036    3.4869 O   0  0  0  0  0
    8.7788   -2.9856    4.1711 O   0  0  0  0  0
    7.9566   -1.5698   -2.2462 Cl  0  0  0  0  0
    0.9739   -0.4027   -2.6207 H   0  0  0  0  0
    1.8924    1.0250   -3.1033 H   0  0  0  0  0
    0.4662    1.1650   -2.0357 H   0  0  0  0  0
    3.7588    2.0170    1.3807 H   0  0  0  0  0
    2.3613    2.9606   -1.7808 H   0  0  0  0  0
    3.0800    3.5633   -0.3156 H   0  0  0  0  0
    0.9794    3.1831    0.9635 H   0  0  0  0  0
    0.1207    2.7224   -0.4831 H   0  0  0  0  0
    1.4731    5.4536   -0.1341 H   0  0  0  0  0
   -0.1467    5.1115    0.4330 H   0  0  0  0  0
   -0.2547    6.2765   -1.6808 H   0  0  0  0  0
   -0.9630    4.6650   -1.8566 H   0  0  0  0  0
    1.8350   -2.3327   -1.6570 H   0  0  0  0  0
    2.8406   -2.8712   -0.3202 H   0  0  0  0  0
    3.9011   -1.6723   -2.9548 H   0  0  0  0  0
    3.8543   -3.3946   -2.5896 H   0  0  0  0  0
    9.8803   -1.2531   -0.2508 H   0  0  0  0  0
   10.0815   -2.1309    2.0478 H   0  0  0  0  0
    6.2867   -4.1598    1.6001 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 48  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  4   6   1  14  -1  26   1  28  -1
M  END

>  <Chemical Name>
SMR000363287

>  <PubChem CID>
2308387

>  <Formula>
C17H19ClN2O7S2

>  <Molecular Weight>
462.916000

>  <IUPAC Name>
4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(SC=[N+]1CCCCS(=O)(=O)[O-])CCOC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

>  <Isomeric SMILES>
CC1=C(SC=[N+]1CCCCS(=O)(=O)[O-])CCOC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

>  <InChI Std. ID>
InChI=1S/C17H19ClN2O7S2/c1-12-16(28-11-19(12)7-2-3-9-29(24,25)26)6-8-27-17(21)14-10-13(20(22)23)4-5-15(14)18/h4-5,10-11H,2-3,6-9H2,1H3

>  <InChI Key>
AJECNCFBLCRTNV-UHFFFAOYSA-N

