CHD
  Mrv0541 02231216212D          

 38 41  0  0  0  0            999 V2000
    2.3153   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.7162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2198    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5319    1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1880    2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    0.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9713    0.2805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7834    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6910   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4014   -1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3726    0.7660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0239    1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    0.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0128   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.6344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6729   -1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -1.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -0.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -0.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 30  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 32  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 33  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  6  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 35  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 17 36  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
 20 37  1  6  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 38  1  1  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003557

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.926131950911326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.482494456666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012423758966

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944265438213734

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
110.78929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholic acid

> <JCHEM_VEBER_RULE>
0

$$$$
