Mrv0541 07031308452D          

 38 41  0  0  0  0            999 V2000
   -5.3036    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    4.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    4.6554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    4.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    5.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    2.1804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0180    3.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7325    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7325    1.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1614    1.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1614    0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4470    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8759    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5903    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5903    0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8759    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614    0.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    2.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1737    0.3595    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4 12  2  0  0  0  0
  1 13  1  6  0  0  0
  1 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 22 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 30 24  1  0  0  0  0
 24 23  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  1  0  0  0
 26 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 22 36  1  1  0  0  0
 21 37  1  6  0  0  0
 29 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08834

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(C(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=1/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+/s2

> <INCHI_KEY>
InChIKey=BHTRKEVKTKCXOH-CNHNFURNNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20486639124105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
499.296758867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H45NO6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1S,2S,5R,7S,9S,10R,11S,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>
0.807690128656568

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
499.704

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.476975367288986

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9904349518067441

> <JCHEM_PKA_STRONGEST_BASIC>
0.17721186234513886

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
130.679

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08834

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tauroursodeoxycholic acid

> <BRANDS>
Tauro; Taurolite

$$$$