Mrv1572004221605142D          

 35 34  0  0  0  0            999 V2000
   -1.2341   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3383   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7672   -0.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5196   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0819   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
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 33 27  2  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018888

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(C(=O)OCCOCCN(CC)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
JVKMHUAWFDGPTF-UHFFFAOYSA-N

> <FORMULA>
C24H37NO10

> <MOLECULAR_WEIGHT>
499.557

> <EXACT_MASS>
499.241746395

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58373746983648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.4297280279999995

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956992

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
89.86999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid butamirate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butamirate citrate

> <CAS>
18109-81-4

$$$$