Mrv0541 02231218502D          

 39 42  0  0  1  0            999 V2000
    8.2728   -9.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728  -10.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9872  -10.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017  -10.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7017   -9.1932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9872   -8.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162  -10.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1306  -10.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1306   -9.1932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4162   -8.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8451   -8.7806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8451   -7.9556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1306   -7.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162   -7.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6298   -9.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1148   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6298   -7.7007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5582  -10.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314   -7.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848   -6.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3328   -6.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6918   -6.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9467   -5.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7537   -5.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162   -9.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1306   -8.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314   -9.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3515   -7.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075  -10.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0086   -5.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8156   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3057   -6.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0704   -4.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8775   -3.8759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1323   -3.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4295   -4.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3254   -3.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451  -10.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 11 28  1  6  0  0  0
 17 29  1  6  0  0  0
  4 30  1  1  0  0  0
 31 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 24  2  0  0  0  0
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 35  2  0  0  0  0
  8 39  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08833

> <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])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
BHTRKEVKTKCXOH-BJLOMENOSA-N

> <FORMULA>
C26H45NO6S

> <MOLECULAR_WEIGHT>
499.704

> <EXACT_MASS>
499.296758867

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999489661794

> <JCHEM_AVERAGE_POLARIZABILITY>
56.655747046215936

> <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]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.0968020386753499

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.47697536728532

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8004715356003853

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31603974231347

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
130.67899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Taurochenodeoxycholic acid

> <SYNONYMS>
Chenodeoxycholoyltaurine; Taurine chenodeoxycholate; Taurochenodeoxycholate; Taurochenodeoxycholic acid

$$$$