AZO
Mrv0541 02241213242D
30 32 0 0 0 0 999 V2000
2.6128 -0.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 -3.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -3.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 -1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 0.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -0.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 0.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 2.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 2 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
DB07401
> <DATABASE_NAME>
drugbank
> <SMILES>
CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=NC=NC(OC2=CC=CC=C2C#N)=C1
> <INCHI_IDENTIFIER>
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/b17-13+
> <INCHI_KEY>
InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
39.331756641210134
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_EXACT_MASS>
403.116820669
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C22H17N3O5
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
> <ALOGPS_LOGP>
3.67
> <JCHEM_LOGP>
4.224752650000001
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MASS>
403.3875
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
0.9404474994419428
> <JCHEM_POLAR_SURFACE_AREA>
103.56
> <JCHEM_REFRACTIVITY>
108.73599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.18e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB07401
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE
$$$$