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Compound 132
  CheckMol                        TMF02:r0:m0
MF=C19H18N6O6 MW=426.39
 31 32  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.2946   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.2827   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -2.5892   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.5774   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.8838   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2923   -3.8720   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0356   -5.1785   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5440   -5.1666   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3161   -6.4612   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -7.7558   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -7.7439   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -9.0504   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034  -10.3450   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3754  -11.6397   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1069  -10.3332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6391  -12.9343   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.6295  -11.6278   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1425  -12.9224   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.5939  -14.2170   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904  -14.2051   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663  -15.5116   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -5.1310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -6.4256   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0597   -7.7202   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -7.3164   -6.4137   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.8198   -9.0148   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.0765   -7.7083   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.3401   -9.0029   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0834  -10.3094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5968   -7.6964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9 02  0  1  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15 02  0  1  0  0
 14 16 01  0  1  0  0
 15 17 01  0  1  0  0
 16 18 02  0  1  0  0
 17 19 02  0  1  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25 01  0  1  0  0
 24 26 01  0  1  0  0
 25 27 02  0  1  0  0
 26 28 01  0  1  0  0
 27 29 01  0  1  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8  9 01  0  1  0  0
 18 19 01  0  1  0  0
 28 29 02  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  20   1
M  CHG  1  22  -1
M  END

Nicarbazin

₹ 0.00 0.00

Chemical Name - Nicarbazin
Mol Weight - 302.245
Smiles - CC(C=C(C)N1)=NC1=O.[O-][N+](c(cc1)ccc1NC(Nc(cc1)ccc1[N+]([O-])=O)=O)=O

Property Name	Property Value
Mol Name	Nicarbazin
Molweight	302.245
Monoisotopic Mass	302.065121
Clogp	0.9578
Clogs	-4.564
H Acceptors	9
H Donors	2
Total Surface Area	221.03
Relative Psa	0.43795
Polar Surface Area	132.77
Druglikeness	-5.1942
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.68182
Molecular Flexibility	0.45618
Molecular Complexity	0.65788
Fragments	2
Non H Atoms	22
Non Ch Atoms	9
Electronegative Atoms	9
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	2
Symmetric Atoms	12
Amides	2
Acidic Oxygens	2
Smiles	CC(C=C(C)N1)=NC1=O.[O-][N+](c(cc1)ccc1NC(Nc(cc1)ccc1[N+]([O-])=O)=O)=O
InChIKey	InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
InChI	UKHWDRMMMYWSFL-UHFFFAOYSA-N

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Nicarbazin