Mrv1652306031608342D          

 53 56  0  0  0  0            999 V2000
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    2.5139    5.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    3.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    4.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    3.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    5.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 19 16  2  0  0  0  0
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 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26 17  1  0  0  0  0
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 45 35  1  0  0  0  0
 45 39  1  0  0  0  0
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 50 41  2  0  0  0  0
 51  3  1  0  0  0  0
 51 32  1  0  0  0  0
 52  5  1  0  0  0  0
 52 39  1  0  0  0  0
 53 26  1  0  0  0  0
 53 40  1  0  0  0  0
M  CHG  1  45   1
M  END
> <DATABASE_ID>
CHEM044789

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCOC(=O)C1=CC(N=C(O)C(C(=O)C2=CC=C(OC)C=C2)[N+]2(CC3=CC=CC=C3)C(OCC)C(O)=NC2=O)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H50ClN3O8/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45(28-29-18-15-14-16-19-29)39(52-5-2)38(48)44-41(45)50/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H-,43,44,47,48,50)/p+1

> <INCHI_KEY>
NVLRSCZQQAVAPD-UHFFFAOYSA-O

> <FORMULA>
C41H51ClN3O8

> <MOLECULAR_WEIGHT>
749.32

> <EXACT_MASS>
748.3359197

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.59698805938227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzyl-1-[1-({2-chloro-5-[(dodecyloxy)carbonyl]phenyl}-C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)-2-oxoethyl]-5-ethoxy-4-hydroxy-2-oxo-2,5-dihydro-1H-imidazol-1-ium

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
6.670923242861589

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.070798851272013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.268829510545003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.230286563407719

> <JCHEM_POLAR_SURFACE_AREA>
144.07999999999998

> <JCHEM_REFRACTIVITY>
206.1611000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzyl-1-[1-({2-chloro-5-[(dodecyloxy)carbonyl]phenyl}-C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)-2-oxoethyl]-5-ethoxy-4-hydroxy-2-oxo-5H-imidazol-1-ium

> <JCHEM_VEBER_RULE>
0

> <NAME>
dodecyl 3-(2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxybenzoyl)acetamido)-4-chlorobenzoate

$$$$