10286834
  -OEChem-10051722493D

 54 54  0     0  0  0  0  0  0999 V2000
    2.1195    0.5785    0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    2.7392    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -0.5560    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    1.1214   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -0.6687   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -1.0766   -0.5006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -2.5163   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -0.6859   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    0.0965    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -0.0899   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.5459    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    0.4279    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    1.5129    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.0809    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.3470    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -0.9885    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -0.8227    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118   -3.0230    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.5649   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.4679   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -0.9173   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031   -0.9710   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    3.3096   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5531   -1.3643   -1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    4.2066   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -2.7479   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -3.0343   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    0.2822   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -1.4110   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -1.1346   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.1532    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -0.8567    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.8505    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    2.1928    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -1.9671    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -1.6871    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -4.0985    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -2.5233    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -2.8518    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -0.2586   -3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.1786   -2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472   -1.5179   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492   -0.1706   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846   -1.8981   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259    0.0048   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611   -1.6825    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    2.5285   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    3.8959   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386   -0.6445   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721   -2.3546   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6106   -1.3945   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    4.9953   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    3.6351   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    4.6704   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
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  6  8  1  0  0  0  0
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  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
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 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QPUVKSKJCNGSGT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$