Mrv1572004221605272D          

 37 36  0  0  0  0            999 V2000
    0.3633   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    1.4227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    0.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    1.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    0.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  2  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  2  0  0  0  0
 32 27  1  0  0  0  0
 33 28  2  0  0  0  0
 34 28  1  0  0  0  0
 35 29  2  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002252

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO3.C6H8O7/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-13H,5-8,14-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
KVKJFNUGVOFNGU-UHFFFAOYSA-N

> <FORMULA>
C26H41NO10

> <MOLECULAR_WEIGHT>
527.611

> <EXACT_MASS>
527.273046524

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12972558695719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.430310994999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956592

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.972

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; oxeladin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002252

> <NAME>
Oxeladin citrate

> <DRUG_DRUGBANK_ID>
DB04822

> <DRUG_NAME>
Oxeladin

> <CAS_NUMBER>
52432-72-1

> <UNII>
5AEV5C340C

$$$$