Mrv1572004121615112D          

 46 48  0  0  0  0            999 V2000
    0.3597   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1847    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0527    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8777    0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0527    0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2902   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    1.2277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5277    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3527    0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4652   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902   -0.2012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0027    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -0.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    2.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    1.2277    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0182   -0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610   -1.4628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0182    0.1425    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -5.5906   -2.6566    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  1  0  0  0
  4  5  1  0  0  0  0
 24  4  1  0  0  0  0
 25  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 14  8  1  0  0  0  0
  8 26  1  1  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  1  0  0  0
 11 12  1  0  0  0  0
 11 36  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 18 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 28  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  6  0  0  0
 22 23  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 29 37  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  1  0  0  0  0
 33 40  2  0  0  0  0
 33 41  1  0  0  0  0
 18 44  1  1  0  0  0
  9 45  1  6  0  0  0
  5 46  1  6  0  0  0
M  CHG  4  39  -1  41  -1  42   1  43   1
M  END
> <DATABASE_ID>
DBSALT001875

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)CCC([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1

> <INCHI_KEY>
BQENDLAVTKRQMS-SBBGFIFASA-L

> <FORMULA>
C34H48Na2O7

> <MOLECULAR_WEIGHT>
614.731

> <EXACT_MASS>
614.31954245

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.28409220011784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.297316193666665

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.662149936748957

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.040276031722089

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0980505969918095

> <JCHEM_POLAR_SURFACE_AREA>
123.63

> <JCHEM_REFRACTIVITY>
175.98750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001875

> <NAME>
Carbenoxolone disodium

> <DRUG_DRUGBANK_ID>
DB02329

> <DRUG_NAME>
Carbenoxolone

> <CAS_NUMBER>
7421-40-1

> <UNII>
F1MP7242Z5

$$$$