Mrv1909 08301915362D          

 41 43  0  0  0  0            999 V2000
   -4.7682   -2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -3.0335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0563   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -2.2083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3477   -3.0335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6388   -3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -3.0395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6318   -1.7966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9224   -2.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6265   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.5707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4822   -3.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -3.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -2.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -0.9870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2049   -1.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4228   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.7411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8973    0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -1.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -2.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    0.0404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6659    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    0.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    3.0336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    3.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    2.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -3.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    3.1960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822    2.7626    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  3  6  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5  4  1  0  0  0  0
 12 22  1  6  0  0  0
  5  6  1  0  0  0  0
 10 23  1  1  0  0  0
  9 11  1  0  0  0  0
 18 24  1  6  0  0  0
 10 18  1  0  0  0  0
 17 25  1  1  0  0  0
 12 11  1  0  0  0  0
 21 26  1  0  0  0  0
 12 17  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
  1  2  1  0  0  0  0
 27 29  1  0  0  0  0
  2 13  1  6  0  0  0
 29 30  1  0  0  0  0
  1  4  1  0  0  0  0
 30 31  2  0  0  0  0
  6 14  1  1  0  0  0
 30 32  1  0  0  0  0
  2  3  1  0  0  0  0
 32 33  1  0  0  0  0
  5 15  1  1  0  0  0
 33 34  1  0  0  0  0
  5  9  1  0  0  0  0
 34 35  1  0  0  0  0
  9 16  1  6  0  0  0
 35 36  2  0  0  0  0
 17 18  1  0  0  0  0
 35 37  2  0  0  0  0
  6  7  1  0  0  0  0
  8 38  1  6  0  0  0
  7  8  1  0  0  0  0
 35 39  1  0  0  0  0
  8 10  1  0  0  0  0
 21 40  1  6  0  0  0
M  CHG  2  39  -1  41   1
M  END
> <DATABASE_ID>
DBSALT002887

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[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])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1

> <INCHI_KEY>
JAJWGJBVLPIOOH-IZYKLYLVSA-M

> <FORMULA>
C26H44NNaO7S

> <MOLECULAR_WEIGHT>
537.69

> <EXACT_MASS>
537.27361821

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.07513666141597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
-0.2443067183096018

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140110847

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8802770884096511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.053328131348413986

> <JCHEM_POLAR_SURFACE_AREA>
146.98999999999998

> <JCHEM_REFRACTIVITY>
131.07279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium taurocholate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002887

> <NAME>
Sodium taurocholate

> <DRUG_DRUGBANK_ID>
DB04348

> <DRUG_NAME>
Taurocholic acid

> <CAS_NUMBER>
145-42-6

> <UNII>
M6N3TH81NO

$$$$