Mrv1718012051717182D          

 32 35  0  0  0  0            999 V2000
   -0.3069   -1.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    1.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590   -2.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721   -2.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    1.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  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
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01884

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCC2C(C1)CC(O)C1C3CCC(CCCC(=O)NCCS(O)(=O)=O)C3C(O)CC21

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO7S/c25-15-5-7-16-14(10-15)11-19(26)23-17-6-4-13(22(17)20(27)12-18(16)23)2-1-3-21(28)24-8-9-32(29,30)31/h13-20,22-23,25-27H,1-12H2,(H,24,28)(H,29,30,31)

> <INCHI_KEY>
XZYFMIXHISHRBG-UHFFFAOYSA-N

> <FORMULA>
C23H39NO7S

> <MOLECULAR_WEIGHT>
473.63

> <EXACT_MASS>
473.244723774

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.73177663749863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4,7,11-trihydroxy-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}butanamido)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-1.2417711005246364

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.298118249820579

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9978124171631197

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2098265182829876

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
118.77269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{4,7,11-trihydroxy-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}butanamido)ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01884

> <NAME>
taurocholate

$$$$