13549
  Mrv0541 02241223112D          

 14 13  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01401

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCOC(=O)CCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
SZHZCPHKDJWHNG-UHFFFAOYSA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.2475

> <EXACT_MASS>
202.120509064

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.425804472118262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dipropyl butanedioate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.6519658440000002

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.737444944775957

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
51.620400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dipropyl butanedioate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01401

> <GENERIC_NAME>
dipropyl succinate

> <SYNONYMS>
Di-n-propyl succinate; Dipropylester kyseliny jantarove; Succinic acid, dipropyl ester

$$$$