Mrv0541 02231219212D          

 32 35  0  0  1  0            999 V2000
    6.8811   -6.9286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8811   -7.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1665   -6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -8.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -6.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -7.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3101   -6.9286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3101   -7.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5955   -6.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5955   -8.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246   -5.6911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0246   -6.5161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3101   -5.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5956   -5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092   -5.4362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2942   -6.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093   -6.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -8.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212   -8.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200   -4.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -8.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -6.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -7.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2848   -7.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -5.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140   -4.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6412   -4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124   -5.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8789   -4.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806   -4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874   -5.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
  6 18  1  6  0  0  0
  8 19  1  6  0  0  0
 13 20  1  6  0  0  0
  2 21  1  1  0  0  0
  1 22  1  1  0  0  0
  7 23  1  1  0  0  0
 12 24  1  6  0  0  0
  9 25  1  6  0  0  0
 11 26  1  1  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  6  0  0  0
 15 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086865

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12-,13+,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1

> <INCHI_KEY>
BBSJMECOWBMUCF-XPCRKILGSA-N

> <FORMULA>
C22H36O5

> <MOLECULAR_WEIGHT>
380.5182

> <EXACT_MASS>
380.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.74746665010955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.8493243086666666

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.512628757527443

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14473213767375726

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
101.61319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisnorcholic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0086865

> <GENERIC_NAME>
Bisnorcholic acid

$$$$