30541
  -OEChem-10051722163D

 47 47  0     1  0  0  0  0  0999 V2000
   -0.6169   -0.5116    0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.5375    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743    0.8810   -0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    0.1326   -0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3741   -0.4529   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    1.3992    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    0.5256   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.9702    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8428   -0.0593   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    1.2063    2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8975    0.9160   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.3995    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -0.8010    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.3118   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.6261   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.5621    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -1.0636   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    1.1247    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635    2.0837    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    0.2787   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.4413   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -0.7958    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815   -1.3434   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    1.7744    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    2.2003    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    0.8376   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    1.4289   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -1.2900    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -1.8417   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8610   -0.9556   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102   -0.3791    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    0.4798    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    2.1556    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    0.8780    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6822    1.2311   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9351    1.8084   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8861    0.4469   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -2.6980   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.2149    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -1.7259   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    2.2001    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524    2.2073    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    2.0497    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317    2.9711   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854    0.9897   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -0.0368   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -0.5860   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 11 37  1  0  0  0  0
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 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
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 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3

> <INCHI_KEY>
WYWZRNAHINYAEF-UHFFFAOYSA-N

> <FORMULA>
C17H27NO2

> <MOLECULAR_WEIGHT>
277.408

> <EXACT_MASS>
277.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.73097748413508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl 4-(dimethylamino)benzoate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.107344474666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9035016207766975

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
84.6601

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
padimate O

> <JCHEM_VEBER_RULE>
1

$$$$