Mrv1572004221605042D          

 38 38  0  0  0  0            999 V2000
    2.5065   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    1.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    2.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26  5  1  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  1  0  0  0  0
 28 21  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 32  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001129

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
FSRLGULMGJGKGI-BTJKTKAUSA-N

> <FORMULA>
C26H33NO9

> <MOLECULAR_WEIGHT>
503.548

> <EXACT_MASS>
503.215531647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
42.320936606279275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.109692755999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.476314387508435

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
108.93699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; trimebutine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001129

> <NAME>
Trimebutine maleate

> <DRUG_DRUGBANK_ID>
DB09089

> <DRUG_NAME>
Trimebutine

> <CAS_NUMBER>
34140-59-5

> <UNII>
2A051GM4YM

$$$$