Chem Spectinomycin 2 Unilink

Compound 113
  CheckMol                        TMF02:r0:m0
MF=C14H26N2O11S MW=430.43
 28 29  0  6  1               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    0.5230   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    1.4876   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.9530   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -0.4998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2047   -3.4401   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403   -3.1728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2406   -1.7549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -4.3118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168   -0.5927   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7282   -1.9990   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -1.4876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229   -4.0445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7171    0.8252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764   -0.0697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -2.6266   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -5.1835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    1.0925   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6933    1.9874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.5104   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1810    1.7433   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1936    3.4053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886    2.7777   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    3.6726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7040    0.3487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1699    4.5675   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2295    5.0905   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    5.3578   -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
  6  7  2  0  0  0  0
  7  8  1  0  1  0  0
  7  9  1  0  1  0  0
  8 10  1  0  1  0  0
  8 11  1  1  0  0  0
  8 12  1  0  2  0  0
  9 13  1  0  1  0  0
 14 10  1  6  1  0  0
 12 15  1  6  1  0  0
 12 16  1  0  1  0  0
 13 17  1  6  0  0  0
 14 18  1  0  2  0  0
 14 19  1  0  1  0  0
 18 20  1  0  1  0  0
 19 21  1  1  0  0  0
 19 22  1  0  1  0  0
 20 23  1  6  0  0  0
 20 24  1  0  1  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 24 27  1  1  0  0  0
 27 28  1  0  0  0  0
 13 16  1  0  1  0  0
 18 15  1  1  1  0  0
 22 24  1  0  1  0  0
M  END

Spectinomycin

₹ 0.00 0.00

Chemical Name - Spectinomycin
Mol Weight - 332.352
Smiles - C[C@H](CC1=O)O[C@H]2O[C@H]([C@H]([C@@H]([C@@H]([C@@H]3NC)O)NC)O)[C@@H]3O[C@@]12O.OS(O)(=O)=O

Property Name	Property Value
Mol Name	Spectinomycin
Molweight	332.352
Monoisotopic Mass	332.158353
Clogp	-3.1536
Clogs	-0.561
H Acceptors	9
H Donors	5
Total Surface Area	223.67
Relative Psa	0.4706
Polar Surface Area	129.51
Druglikeness	4.0103
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.43478
Molecular Flexibility	0.25
Molecular Complexity	0.95369
Fragments	2
Non H Atoms	23
Non Ch Atoms	9
Electronegative Atoms	9
Stereo Centers	9
Rotatable Bonds	2
Rings Closures	3
Small Rings	3
Sp3 Atoms	21
Amines	2
Alkyl Amines	2
Basic Nitrogens	2
Smiles	C[C@H](CC1=O)O[C@H]2O[C@H]([C@H]([C@@H]([C@@H]([C@@H]3NC)O)NC)O)[C@@H]3O[C@@]12O.OS(O)(=O)=O
InChIKey	InChI=1S/C14H24N2O7.H2O4S/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;1-5(2,3)4/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4)/t5-,7-,8-,9+,10-,11+,12-,13-,14-;/m0./s1
InChI	XGBFWQUQYQIFLB-PHIDUDHRSA-N

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Spectinomycin