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Compound 3
  CheckMol                        TMF02:r0:m0
MF=C22H23ClN2O8 MW=478.89
 33 36  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.7348   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3273   -2.2280   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.0356   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6427   -2.9627   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0356   -2.9746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -0.6992   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6546   -4.4559   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -2.2043   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.6992   -1.6591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -2.9627   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -5.1907   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -5.2025   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -2.9390   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -5.2144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -6.6957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -6.7076   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -7.4305   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -7.4423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -7.4542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -8.1771   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -8.9355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -6.6957   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -8.9474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -9.6703   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -9.6703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -7.4305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -5.1788   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -9.6940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851  -11.1635   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768  -11.9101   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304  -11.8982   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  2  0  0
  3  6  1  0  1  0  0
  4  7 02  0  1  0  0
  5  8  1  0  1  0  0
  5  9 02  0  1  0  0
  6 10  1  1  0  0  0
  6 11  1  0  1  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  1  0  0
  9 15  1  0  0  0  0
 11 16  1  1  1  0  0
 14 17  1  0  1  0  0
 18 16  1  1  1  0  0
 17 19  2  0  0  0  0
 17 20  1  0  1  0  0
 18 21  1  0  1  0  0
 20 22  1  6  0  0  0
 20 23  1  0  1  0  0
 21 24  1  6  0  0  0
 21 25  1  0  1  0  0
 23 26  2  0  0  0  0
 23 27  1  0  1  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  7  9 01  0  1  0  0
 11 14  1  0  2  0  0
 18 20  1  0  2  0  0
 25 27  1  0  1  0  0
M  END

CTC

₹ 0.00 0.00

Chemical Name - CTC
Mol Weight - 478.884
Smiles - C[C@]([C@@H](C[C@@H]([C@@H](C(/C(/C1=O)=C(/N)O)=O)N(C)C)[C@@]1(C1=O)O)C1=C(c1c(cc2)O)O)(c1c2Cl)O

Property Name	Property Value
Mol Name	CTC
Molweight	478.884
Monoisotopic Mass	478.114295
Clogp	-0.4925
Clogs	-3.183
H Acceptors	10
H Donors	6
Total Surface Area	306.7
Relative Psa	0.40248
Polar Surface Area	181.62
Druglikeness	4.873
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.36364
Molecular Flexibility	0.23725
Molecular Complexity	1.0841
Fragments	1
Non H Atoms	33
Non Ch Atoms	11
Electronegative Atoms	11
Stereo Centers	5
Rotatable Bonds	1
Rings Closures	4
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	15
Symmetric Atoms	1
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	C[C@]([C@@H](C[C@@H]([C@@H](C(/C(/C1=O)=C(/N)O)=O)N(C)C)[C@@]1(C1=O)O)C1=C(c1c(cc2)O)O)(c1c2Cl)O
InChIKey
InChI	C22H23N2O8Cl

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CTC