Mrv0541 02241222352D          

 40 43  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    3.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4405    2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    2.0933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5698    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    2.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    2.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    3.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543    2.5058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 12 14  1  0  0  0  0
 14  7  1  0  0  0  0
 10  6  1  0  0  0  0
  5 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 21  1  0  0  0  0
 23  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  1  1  0  0  0  0
 29  8  1  0  0  0  0
  6 30  1  0  0  0  0
  8  7  1  0  0  0  0
  4 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
  2  1  1  0  0  0  0
 19  3  1  0  0  0  0
 19  2  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 17  1  6  0  0  0
 15 16  1  1  0  0  0
 29 18  1  6  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 32 26  1  0  0  0  0
 27 34  1  0  0  0  0
 27 28  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  6  0  0  0
 32 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  2  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04348

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.703

> <EXACT_MASS>
515.291673489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999998882009581

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34608736471165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-sulfonic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.2443067183096018

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140110847

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8802770884096509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.053328131348413986

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04348

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03023

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Taurocholic acid

> <PRODUCTS>
Acidobyl; Aid-lax Tab; Alsiline; Bicholate Lilas; Bicholate Lilas Tab; Bilex Tab; Duchol Ect; Herbalax Forte No 70 Tab; Lax-BO Tab; Laxatif Tab; Laxative; Laxative Tab; Laxavite Tab; Medichol; Pro Gest Tab; Regubil; Triolax Tab

> <SALTS>
Sodium taurocholate

$$$$