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Compound 373
  CheckMol                        TMF02:r0:m0
MF=C21H21N3O7 MW=427.41
 31 36  0 33  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.3570   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -1.5585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -2.4990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -2.2706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -3.8560   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -0.8867   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -3.4126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -4.3531   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -4.9980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -3.1842   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -4.7696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -5.8042   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -6.2072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -7.4970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -6.5969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -7.4030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -8.5181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -8.5853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -8.0748   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -8.1016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -8.6659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -9.9557   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -7.7658   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -9.8483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -9.5527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766  -11.0306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951   -8.4913   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121  -10.9365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -9.9557   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -7.7389   -0.0000 O   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  1  0  1  0  0
  4  6  2  0  1  0  0
  5  7  2  0  0  0  0
  5  8  1  0  1  0  0
  6  9  1  0  1  0  0
  6 10  1  0  2  0  0
  8 11  2  0  0  0  0
  8 12  1  0  1  0  0
  9 13  1  0  1  0  0
 10 14  1  0  1  0  0
 13 15  1  0  5  0  0
 14 16  1  0  4  0  0
 14 17  1  0  3  0  0
 15 18  1  0  3  0  0
 15 19  1  0  4  0  0
 16 20  1  0  4  0  0
 16 21  1  0  2  0  0
 17 22  1  0  3  0  0
 18 23  1  0  3  0  0
 18 24  1  0  0  0  0
 19 25  1  0  4  0  0
 20 26  1  0  5  0  0
 23 27  1  0  3  0  0
 24 28  1  0  0  0  0
 25 29  2  0  3  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 10 12  2  0  1  0  0
 13 14  1  0  6  0  0
 19 21  1  0  2  0  0
 20 22  1  0  3  0  0
 25 26  1  0  5  0  0
 27 29  1  0  3  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

Cacotheline

₹ 0.00 0.00

Chemical Name - Cacotheline
Mol Weight - 427.412
Smiles - [O-][N+](C(C1=O)=C2NC(C3C(CC(O)=O)OCC=C4C3CC3N(CC5)C4)C35C2=CC1=O)=O

Property Name	Property Value
Mol Name	Cacotheline
Molweight	427.412
Monoisotopic Mass	427.137952
Clogp	-2.1573
Clogs	-2.399
H Acceptors	10
H Donors	2
Total Surface Area	275.34
Relative Psa	0.39097
Polar Surface Area	141.76
Druglikeness	-3.8442
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.35484
Molecular Flexibility	0.27979
Molecular Complexity	1.0493
Fragments	1
Non H Atoms	31
Non Ch Atoms	10
Electronegative Atoms	10
Stereo Centers	6
Rotatable Bonds	3
Rings Closures	6
Small Rings	6
Sp3 Atoms	16
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Acidic Oxygens	2
Smiles	[O-][N+](C(C1=O)=C2NC(C3C(CC(O)=O)OCC=C4C3CC3N(CC5)C4)C35C2=CC1=O)=O
InChIKey	InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)
InChI	IVEMPCACOMNRGI-UHFFFAOYSA-N

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Cacotheline