Mrv0541 02231218272D          

 33 36  0  0  1  0            999 V2000
   14.4630  -11.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7283  -14.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3413   -9.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6360  -10.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630  -13.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1774  -13.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7486  -13.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1774  -12.2641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9979  -13.5074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9912  -14.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9580  -12.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4763  -14.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580  -13.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7486  -12.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7354  -14.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4395  -12.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630  -11.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2332  -13.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195  -14.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2144  -11.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1774  -11.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0043  -12.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4513  -13.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444  -14.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0215  -11.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6634  -10.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2779  -10.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852  -10.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0372  -13.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2473  -13.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3201  -12.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938  -15.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6101  -11.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
 24  2  1  6  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  1  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  6  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  1  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 33  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  6  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086552

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1

> <INCHI_KEY>
CVNYHSDFZXHMMJ-VPUMZWJWSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.515900800801035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.3547869593333335

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396219790154

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.556916959655809

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569565006749031

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
108.37449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-ketolithocholic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0086552

> <GENERIC_NAME>
12-Ketodeoxycholic acid

$$$$