Mrv1652306031606092D          

 29 30  0  0  0  0            999 V2000
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   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  3  0  0  0  0
  5  2  3  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
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 18  7  2  0  0  0  0
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 23 22  1  0  0  0  0
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 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042747

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OCC#C)C=CC(CCN=C(O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)

> <INCHI_KEY>
KWLVWJPJKJMCSH-UHFFFAOYSA-N

> <FORMULA>
C23H22ClNO4

> <MOLECULAR_WEIGHT>
411.88

> <EXACT_MASS>
411.1237359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.03960135413642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanimidic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
1.8883764562918914

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.168838163630849

> <JCHEM_PKA_STRONGEST_BASIC>
11.336353985635146

> <JCHEM_POLAR_SURFACE_AREA>
60.280000000000015

> <JCHEM_REFRACTIVITY>
112.95479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mandipropamid

> <CAS>
374726-62-2

$$$$