Mrv1909 01202020372D          

 35 37  0  0  0  0            999 V2000
   -0.2762   -0.9142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4369   -0.4993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9965   -0.4993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2762   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.3105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8778   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.9142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9965    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    0.7254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2762    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.7316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4449   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.6198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2762    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    1.6646    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1275    2.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -1.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    1.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    0.2583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
 25 27  1  0  0  0  0
  1  2  1  0  0  0  0
 27 28  1  0  0  0  0
  1  3  1  0  0  0  0
 27 29  2  0  0  0  0
  1  4  1  0  0  0  0
  3 30  1  6  0  0  0
  2  5  1  0  0  0  0
  2 31  1  6  0  0  0
  2  6  1  0  0  0  0
  1 32  1  1  0  0  0
  3  7  1  0  0  0  0
 15 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  CHG  2  28  -1  35   1
M  END
> <DATABASE_ID>
DBSALT001944

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1

> <INCHI_KEY>
FKJIJBSJQSMPTI-CAOXKPNISA-M

> <FORMULA>
C24H33NaO5

> <MOLECULAR_WEIGHT>
424.513

> <EXACT_MASS>
424.22256844

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9977750298927245

> <JCHEM_AVERAGE_POLARIZABILITY>
44.851271155398656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.639037217666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.348291549385737

> <JCHEM_PKA_STRONGEST_BASIC>
-6.942142125721628

> <JCHEM_POLAR_SURFACE_AREA>
91.34

> <JCHEM_REFRACTIVITY>
118.85079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001944

> <NAME>
Dehydrocholate sodium

> <DRUG_DRUGBANK_ID>
DB11622

> <DRUG_NAME>
Dehydrocholic acid

> <CAS_NUMBER>
145-41-5

> <UNII>
W4193719XR

$$$$