Mrv1718004251815382D          

 37 37  0  0  0  0            999 V2000
   -1.4635   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -1.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -3.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    0.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    2.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    2.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -0.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  1  9  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
  8 15  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 36  2  0  0  0  0
 31 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001543

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
AKJDEXBCRLOVTH-UHFFFAOYSA-N

> <FORMULA>
C26H39NO10

> <MOLECULAR_WEIGHT>
525.595

> <EXACT_MASS>
525.25739646

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70661636771229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.966585092333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956592

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
97.16980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; pentoxyverine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001543

> <NAME>
Pentoxyverine citrate

> <DRUG_DRUGBANK_ID>
DB11186

> <DRUG_NAME>
Pentoxyverine

> <CAS_NUMBER>
23142-01-0

> <UNII>
4SH0MFJ5HJ

$$$$