Mrv0541 02231215592D          

 32 35  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
    0.4405    1.4540    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
    0.4405   -0.1960    0.0000 C   0  0  2  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  2  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
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  1  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
   -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
    4.0830    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 11  6  1  1  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  6  0  0  0
 25  5  1  0  0  0  0
  5 10  1  1  0  0  0
  5  1  1  0  0  0  0
 20  9  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
  4 23  1  0  0  0  0
 25  3  1  6  0  0  0
 25  4  1  0  0  0  0
  2  1  1  0  0  0  0
 21  3  1  0  0  0  0
 21  2  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  1  0  0  0
 19 18  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  6  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02123

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CCC(=O)NCC(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]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

> <INCHI_KEY>
GHCZAUBVMUEKKP-GYPHWSFCSA-N

> <FORMULA>
C26H43NO5

> <MOLECULAR_WEIGHT>
449.6233

> <EXACT_MASS>
449.314123491

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994070314488637

> <JCHEM_AVERAGE_POLARIZABILITY>
52.05241387931321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.608022284

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.791653018199503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7732907141500656

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4893021882063258

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.07729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02123

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycochenodeoxycholic Acid

$$$$