Mrv1652305271900302D          

 39 42  0  0  1  0            999 V2000
   19.3690  -10.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3690  -11.0356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0835  -11.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7979  -11.0356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7979  -10.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0835   -9.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5124  -11.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2269  -11.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2269  -10.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5124   -9.7981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9414   -9.7981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9414   -8.9731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2269   -8.5606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5124   -8.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7261  -10.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2110   -9.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7261   -8.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6545  -11.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0277   -8.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9810   -7.9335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4290   -7.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7880   -7.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0429   -6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8499   -6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5124  -10.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7979   -9.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2269   -9.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0277  -10.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4478   -8.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8038  -11.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1049   -6.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9118   -5.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2269   -7.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4020   -7.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1667   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737   -4.8934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.2286   -4.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5257   -5.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216   -4.2804    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
 13 33  1  6  0  0  0
 34 24  2  0  0  0  0
 35 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  2  0  0  0  0
 39 36  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022304

> <DATABASE_NAME>
foodb

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

> <INCHI_KEY>
AWDRATDZQPNJFN-VAYUFCLWSA-N

> <FORMULA>
C26H45NO6S

> <MOLECULAR_WEIGHT>
499.704

> <EXACT_MASS>
499.296758867

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.552705508993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.1358244460516165

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.518493370934234

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7519355598435356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19573728975273197

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
130.60199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022304

> <GENERIC_NAME>
Taurodeoxycholic acid

$$$$