Mrv1718009221814392D          

 24 24  0  0  0  0            999 V2000
   -1.4298   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13234

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC(=O)CC1=CC(OC)=C(OCC(=O)N(CC)CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3

> <INCHI_KEY>
KEJXLQUPYHWCNM-UHFFFAOYSA-N

> <FORMULA>
C18H27NO5

> <MOLECULAR_WEIGHT>
337.416

> <EXACT_MASS>
337.188922973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5182340453314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-methoxyphenyl}acetate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.1528847150000003

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.58735004908216

> <JCHEM_PKA_STRONGEST_BASIC>
-4.612519060123342

> <JCHEM_POLAR_SURFACE_AREA>
65.07

> <JCHEM_REFRACTIVITY>
91.5311

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanidid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propanidid

> <SYNONYMS>
Propanidid; Propanidido; Propanididum

> <INTERNATIONAL_BRANDS>
Epontol

$$$$