65777
  -OEChem-10051722003D

 43 44  0     0  0  0  0  0  0999 V2000
   -6.9371   -2.1014    0.3250 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.2053    0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.0088   -0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.7518   -2.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.9651   -0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -2.7447    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.7130    0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    1.8501   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    2.7936   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    2.6231    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.8097   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.4329    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.0040   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -1.8230   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   -0.9154    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    1.0067    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -1.7007    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    0.2213    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -1.1324    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -1.5585   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.5599    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -0.9577    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.7543   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237   -0.0001    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3619    1.3098    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    3.4368   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    2.2712   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    3.4482    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    3.4150    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    3.0806   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    1.9773    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.5002   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.6538   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -2.2813   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -2.6045   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -1.3794    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    2.0532    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -2.7555    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    0.6764    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -1.9910    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    1.1334   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5569   -0.2702    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    2.0946    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
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  6 20  2  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
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  9 28  1  0  0  0  0
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 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08983

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3

> <INCHI_KEY>
XXRVYAFBUDSLJX-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO5

> <MOLECULAR_WEIGHT>
363.792

> <EXACT_MASS>
363.087350398

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017461193254173171

> <JCHEM_AVERAGE_POLARIZABILITY>
36.87905309719555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(pyridine-3-carbonyloxy)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.632552129

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.242149758635135

> <JCHEM_POLAR_SURFACE_AREA>
74.72000000000001

> <JCHEM_REFRACTIVITY>
91.34429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$