Compound 35
  CheckMol                        TMF02:r0:m0
MF=C22H17N3O5 MW=403.39
 30 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
    1.2923   -0.7351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -2.2289   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -2.9758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -0.6995   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5727    1.5531   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -2.1933   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1692    0.0711   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8650    2.3238   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -2.9403   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -2.9284   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4615   -0.6639   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8532    3.8413   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -4.4341   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4496   -2.1578   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8295   -5.1692   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2212   -5.1692   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8176   -6.6630   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2093   -6.6630   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5016   -7.4099   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1067   -7.4099   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -8.9038   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.1737   -9.6507   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4346   -9.6507   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.4660   -8.8801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619  -11.1446   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4464  -11.1446   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7583   -8.1213   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541  -11.8915   -0.0000 C   0 00  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
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8 02  0  1  0  0
  6  9 01  0  1  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12 01  0  1  0  0
  9 13 02  0  1  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16 02  0  1  0  0
 15 17 02  0  1  0  0
 15 18 01  0  1  0  0
 17 19 01  0  1  0  0
 18 20 02  0  1  0  0
 19 21 02  0  1  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24 02  0  1  0  0
 23 25 01  0  1  0  0
 24 26  1  0  0  0  0
 24 27 01  0  1  0  0
 25 28 02  0  1  0  0
 26 29  3  0  0  0  0
 27 30 02  0  1  0  0
 13 16 01  0  1  0  0
 20 21 01  0  1  0  0
 28 30 01  0  1  0  0
M  END

2D Structure

Azoxystrobin

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Chemical Name - Azoxystrobin
Mol Weight - 403.393
Smiles - CO/C=C(/C(OC)=O)c(cccc1)c1Oc1ncnc(Oc(cccc2)c2C#N)c1

Property Name	Property Value
Mol Name	Azoxystrobin
Molweight	403.393
Monoisotopic Mass	403.116822
Clogp	2.9412
Clogs	-7.072
H Acceptors	8
Total Surface Area	318.99
Relative Psa	0.27756
Polar Surface Area	103.56
Druglikeness	-6.5997
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.4841
Molecular Complexity	0.82887
Fragments	1
Non H Atoms	30
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3 Atoms	6
Aromatic Nitrogens	2
Smiles	CO/C=C(/C(OC)=O)c(cccc1)c1Oc1ncnc(Oc(cccc2)c2C#N)c1
InChIKey	InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3
InChI	WFDXOXNFNRHQEC-UHFFFAOYSA-N

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1 — Azoxystrobin | 2 — Azoxystrobin