Compound 60
  CheckMol                        TMF02:r0:m0
MF=C21H33N3O4S MW=423.57
 29 30  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4976   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    1.5213   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    0.0119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.0119   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2344    1.3312   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.2836   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3430   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2717   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.4689    0.0475   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.9664    0.0594   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951    2.9476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    2.6980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    1.8066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    1.2955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    0.4041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    0.1545   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -1.2480   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951   -0.9865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -2.3890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968   -3.7914   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8832   -4.9324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -6.0734   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3705   -7.4759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968   -7.7255   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570   -8.6169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -9.1279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578  -10.0193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841  -10.2689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
 10 11  1  0  0  0  0
 12 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15  1  0  1  0  0
 14 16  1  0  1  0  0
 15 17  1  0  1  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  1  0  0
 24 26  1  0  1  0  0
 25 27  1  0  1  0  0
 26 28  1  0  1  0  0
 27 29  1  0  1  0  0
  9 10 01  0  1  0  0
 16 17  1  0  1  0  0
 28 29  1  0  1  0  0
M  CHG  1   4  -1
M  CHG  1  17   1
M  END

2D Structure

CMC

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Chemical Name - CMC
Mol Weight - 252.38
Smiles - Cc(cc1)ccc1S([O-])(=O)=O.C[N+]1(CCN=C=NC2CCCCC2)CCOCC1

Property Name	Property Value
Mol Name	CMC
Molweight	252.38
Monoisotopic Mass	252.207587
Clogp	-1.9902
Clogs	-1.541
H Acceptors	4
Total Surface Area	214.04
Relative Psa	0.11867
Polar Surface Area	33.95
Druglikeness	-10.778
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.72222
Molecular Flexibility	0.4633
Molecular Complexity	0.53731
Fragments	2
Non H Atoms	18
Non Ch Atoms	4
Electronegative Atoms	4
Stereo Centers	1
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Sp3 Atoms	15
Symmetric Atoms	4
Amines	1
Alkyl Amines	1
Basic Nitrogens	2
Smiles	Cc(cc1)ccc1S([O-])(=O)=O.C[N+]1(CCN=C=NC2CCCCC2)CCOCC1
InChIKey	InChI=1S/C14H26N3O.C7H8O3S/c1-17(9-11-18-12-10-17)8-7-15-13-16-14-5-3-2-4-6-14;1-6-2-4-7(5-3-6)11(8,9)10/h14H,2-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI	GBCAVSYHPPARHX-UHFFFAOYSA-M

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1 — CMC | 2 — CMC