Mrv0541 04191212182D          

 47 38  0  0  1  0            999 V2000
    5.9072  -16.0809    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4955  -20.2786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5916  -20.2786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.2470  -17.8073    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    5.2470  -18.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325  -19.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8180  -17.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8180  -18.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4531  -18.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326  -19.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181  -20.2823    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2470  -20.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036  -17.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1036  -16.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891  -17.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012  -19.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012  -18.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639  -17.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808  -17.8073    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    6.6808  -18.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953  -19.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1098  -17.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1098  -18.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4748  -18.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952  -19.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097  -20.2823    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6808  -20.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242  -17.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8242  -16.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387  -17.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266  -19.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266  -18.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482  -16.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796  -16.9872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1658  -21.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734  -22.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658  -22.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520  -21.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596  -22.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520  -22.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995  -21.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071  -22.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995  -22.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
  4 10  1  0  0  0  0
  9 10  1  1  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  1  0  0  0
  8 19  1  6  0  0  0
  4 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 21 27  1  0  0  0  0
 26 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 35  1  6  0  0  0
 25 36  1  1  0  0  0
 21 20  1  0  0  0  0
  4 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  CHG  6   1   1   2   1   3   1  12  -1  29  -1  38  -1
M  END
> <DATABASE_ID>
DB05630

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[Sb]34([O-])O[C@@H](C([O-])=O)[C@@]([H])(O3)[C@]([H])(O4)[C@H](O)CO)O[C@@H](C([O-])=O)[C@@]1([H])O2)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1

> <INCHI_KEY>
YQDGWZZYGYKDLR-UZVLBLASSA-K

> <FORMULA>
C12H35Na3O26Sb2

> <MOLECULAR_WEIGHT>
907.88

> <EXACT_MASS>
905.918601405

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999890530888364

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77868957243321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium (3R,4S,5R)-1-{[(3R,4S,5R)-3-carboxylato-5-[(1R)-1,2-dihydroxyethyl]-1-oxido-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptan-1-yl]oxy}-5-[(1R)-1,2-dihydroxyethyl]-1-hydroxy-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-3.4261999999999997

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9592532500968143

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2899140079065985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9728747248244423

> <JCHEM_POLAR_SURFACE_AREA>
269.0799999999999

> <JCHEM_REFRACTIVITY>
96.2875

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05630

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sodium stibogluconate

> <SYNONYMS>
Antimony (V) derivative of sodium gluconate; Antimony sodium gluconate; Estibogluconato sodico; Myostibin; Natrii stibogluconas; Sodium stibogluconate; Stibanate; Stibanose; Stibatin; Stibinol; Stibogluconate de sodium

> <INTERNATIONAL_BRANDS>
Pentostam

$$$$