Mrv1909 12042017212D          

 41 42  0  0  0  0            999 V2000
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   -1.2218   -0.5563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6493   -0.5553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3625   -0.9765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3524   -1.8060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0565   -2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -1.8235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4841   -2.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -2.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -1.7931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2063   -2.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -1.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9322    0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    0.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4386    1.3536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2606    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    1.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    1.4253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    2.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    0.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    0.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7751   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
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  5 16  1  1  0  0  0
  4 17  1  6  0  0  0
 18  4  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
  3 20  1  1  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
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 25 24  1  0  0  0  0
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 27 26  1  0  0  0  0
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 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
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 33 32  2  0  0  0  0
 34 32  2  0  0  0  0
 35 32  1  0  0  0  0
 24 36  1  6  0  0  0
 23 37  1  6  0  0  0
  2 38  1  6  0  0  0
  1 39  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT003104

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO6S.2H2O/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);2*1H2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;;/m1../s1

> <INCHI_KEY>
BNXLUNVCHFIPFY-GUBAPICVSA-N

> <FORMULA>
C26H49NO8S

> <MOLECULAR_WEIGHT>
535.74

> <EXACT_MASS>
535.317888716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5688762940813121

> <JCHEM_AVERAGE_POLARIZABILITY>
56.71753355722899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid dihydrate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.0968020386753499

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.47697536728532

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8004715356003853

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31603974231347

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
130.67899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tauroursodeoxycholic acid dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003104

> <NAME>
Tauroursodeoxycholic acid dihydrate

> <DRUG_DRUGBANK_ID>
DB08834

> <DRUG_NAME>
Tauroursodeoxycholic acid

> <CAS_NUMBER>
117609-50-4

> <UNII>
U7XRV7RZ1I

$$$$