Mrv1572004091616132D          

 38 41  0  0  0  0            999 V2000
   -4.6010   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -1.8613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8899   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.8613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1788   -1.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8899   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7567   -1.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4677   -0.6065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0456   -0.6065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0456    0.1882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7567    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    0.6065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1788   -2.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -2.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    1.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3538   -2.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -1.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -1.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    1.8613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    2.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    2.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    2.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.1502    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
  8 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  2 24  1  6  0  0  0
 11 25  1  6  0  0  0
 10 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08834

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO6S/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)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

> <INCHI_KEY>
BHTRKEVKTKCXOH-LBSADWJPSA-N

> <FORMULA>
C26H45NO6S

> <MOLECULAR_WEIGHT>
499.71

> <EXACT_MASS>
499.296759347

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.754573991580266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.0968020386753499

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.47697536728532

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8004715356003853

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3160397423134701

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
130.67899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tauroursodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08834

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tauroursodeoxycholic acid

> <SYNONYMS>
Tauroursodeoxycholate; Tauroursodesoxycholic acid; Taurursodiol; TUDCA; Ursodeoxycholyltaurine; Ursodoxicoltaurine

> <PRODUCTS>
Albrioza; Relyvrio

> <INTERNATIONAL_BRANDS>
Tauro; Taurolite

> <SALTS>
Tauroursodeoxycholic acid dihydrate

$$$$