Mrv1652310211600582D          

 25 25  0  0  0  0            999 V2000
   -4.2355    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12576

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3

> <INCHI_KEY>
QPUVKSKJCNGSGT-UHFFFAOYSA-N

> <FORMULA>
C19H29NO5

> <MOLECULAR_WEIGHT>
351.443

> <EXACT_MASS>
351.204573038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.888446315825234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.5096926696666673

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.587349962747467

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6200228763562805

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
96.27970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl {4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12576

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-3043

$$$$