14866
  -OEChem-10051722553D

 33 33  0     0  0  0  0  0  0999 V2000
   -2.2989   -0.8958    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -1.1648   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -2.3365    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    2.2111   -0.6433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    0.6246    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    1.0767   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.5133   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -1.9592   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    2.1838    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -2.3046   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -1.3192    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -0.0632    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -0.0097    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    1.0379   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    1.1802    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    2.2518   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.3008    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    1.4654    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227    1.4340   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.2286   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -1.3712   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.1872   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -2.8355   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.6367   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701    1.8458    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    3.0604    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0397    2.4933    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.5818    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -3.1386   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -0.8637    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    1.0623   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    1.2663    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    3.2021   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOCCOC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3

> <INCHI_KEY>
IZJRISIINLJVBU-UHFFFAOYSA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.272

> <EXACT_MASS>
223.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.03364539796457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butoxyethyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.035973859333333

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.242156318449006

> <JCHEM_POLAR_SURFACE_AREA>
48.42

> <JCHEM_REFRACTIVITY>
60.84350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicoboxil

> <JCHEM_VEBER_RULE>
0

$$$$