Mrv0541 04251300402D          

 18 18  0  0  0  0            999 V2000
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3943

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3

> <INCHI_KEY>
IITCWRFYJWUUPC-UHFFFAOYSA-N

> <FORMULA>
C13H17NO4

> <MOLECULAR_WEIGHT>
251.2784

> <EXACT_MASS>
251.115758037

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.174241495684285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dipropyl pyridine-2,5-dicarboxylate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7070383419999997

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3061205190226265

> <JCHEM_POLAR_SURFACE_AREA>
65.49000000000001

> <JCHEM_REFRACTIVITY>
66.12490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dipropyl pyridine-2,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3943

> <NAME>
2,5-Pyridinedicarboxylic acid, dipropyl ester

> <CAS>
136-45-8

> <SYNONYMS>
2,5-PCADPE; 2,5-Pyridinedicarboxylate, dipropyl ester; 36169_RIEDEL; Di-n-propyl 2,5-pyridinedicarboxylate; Di-n-propyl 2,5-pyridinedicarboxylic acid; di-n-propyl isocinchomeronate; Di-n-propyl isocinchomeronate; Di-propylisocinchomeronate; Di-propylisocinchomeronic acid; Diisopropyl pyridine-2,5-dicarboxylate; Diisopropyl pyridine-2,5-dicarboxylic acid; Dipropyl 2,5-pyridinedicarboxylate; Dipropylisocinchomeronate; Dipropylisocinchomeronic acid; MGK 326; MGK Repellent 326

> <TYPES>
Organic Compound; Ether; Ester; Lachrymator; Household Toxin; Synthetic Compound

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