Mrv1652310011601002D          

 40 43  0  0  1  0            999 V2000
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4347   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -3.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -3.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -0.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -2.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371   -0.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -3.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -1.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -2.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -0.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -2.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  6  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  1  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  1  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  6  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 15 30  1  6  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 13 32  1  1  0  0  0
 14 33  1  1  0  0  0
 15 34  1  1  0  0  0
 16 35  1  6  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 22 40  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0002504

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@]2([H])[C@]1([H])[C@@]([H])(O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@]([H])(CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22-,23+/m1/s1

> <INCHI_KEY>
WSBVSABEAXNERB-BKJSLFERSA-N

> <FORMULA>
C23H38O7S

> <MOLECULAR_WEIGHT>
458.61

> <EXACT_MASS>
458.233824738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54734300057593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.984839187829279

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.60473577038523

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5139727649978099

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5913412052042147

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
114.79049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002504

> <GENERIC_NAME>
3-Sulfodeoxycholic acid

> <SYNONYMS>
Deoxycholic acid 3-sulfate

$$$$