Compound 43
  CheckMol                        TMF02:r0:m0
MF=C20H21N3O5 MW=383.40
 28 30  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5059   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2706    2.2589   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3177    2.2707   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2589    3.7649   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6236    1.5412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    3.7766   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5296   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5413    4.5178   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6354    0.0588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.2942   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    6.0356   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5295    6.0238   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2355    1.5648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.7885   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8119    6.7768   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415    2.3177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    6.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    8.2827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    3.8237   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    4.5531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    9.0475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7768    4.7179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    4.7179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2122    4.2708   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3297    6.1532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    4.2708   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    6.1532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8 02  0  2  0  0
  5  9 01  0  1  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12 01  0  1  0  0
  9 13 02  0  1  0  0
 11 14  1  0  0  0  0
 12 15 02  0  1  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  1  0  0
 20 24  1  0  1  0  0
 23 25  2  0  0  0  0
 23 26  1  0  1  0  0
 24 27  2  0  0  0  0
 24 28  1  0  1  0  0
  7  8 01  0  1  0  0
 13 15 01  0  1  0  0
 26 28  1  0  1  0  0
M  END

2D Structure

Mdc

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Chemical Name - Mdc
Mol Weight - 383.403
Smiles - CCN(CC)c(cc1)cc(O2)c1C=C(C(N/C=CN(C(CC1)=O)C1=O)=O)C2=O

Property Name	Property Value
Mol Name	Mdc
Molweight	383.403
Monoisotopic Mass	383.148122
Clogp	0.4418
Clogs	-3.346
H Acceptors	8
H Donors	1
Total Surface Area	290.09
Relative Psa	0.27826
Polar Surface Area	96.02
Druglikeness	-2.8307
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.40799
Molecular Complexity	0.81951
Fragments	1
Non H Atoms	28
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	6
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	7
Symmetric Atoms	5
Amides	2
Amines	1
Aromatic Amines	1
Smiles	CCN(CC)c(cc1)cc(O2)c1C=C(C(N/C=CN(C(CC1)=O)C1=O)=O)C2=O
InChIKey	InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)
InChI	OJBZDUMTXGGVSP-UHFFFAOYSA-N

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1 — Mdc | 2 — Mdc