Mrv0541 02231217372D          

 35 38  0  0  1  0            999 V2000
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313   -2.2311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188   -2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 14  2  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 18 30  1  6  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04348

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/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)/t15-,16-,17+,18+,19+,20+,21-,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
InChIKey=WBWWGRHZICKQGZ-GIHLXUJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.38649086097045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
515.291673489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H45NO7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14S,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.5334110425978472

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
515.703

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140115227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0602117736208072

> <JCHEM_PKA_STRONGEST_BASIC>
0.2799648910129974

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.19449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
taurocholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04348

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Taurocholic Acid

$$$$