Mrv1718010051817082D          

 37 41  0  0  0  0            999 V2000
   -0.6392    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -1.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0753   -0.9295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8358   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8358    0.3073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0753   -0.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8358    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    0.3073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0256   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    1.1319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0256    1.5442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0256    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    2.7811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5007    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    3.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -1.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -0.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.8753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    4.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    3.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 25  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5 31  1  6  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4 23  1  6  0  0  0
  4 24  1  1  0  0  0
  3  2  1  0  0  0  0
 11  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 32  1  6  0  0  0
  7  8  1  0  0  0  0
 14  8  1  0  0  0  0
  8 26  1  1  0  0  0
  7  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  6  0  0  0
 18 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  1  0  0  0
 22 17  1  0  0  0  0
 17 28  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 30  1  1  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 34 30  2  0  0  0  0
 35 30  1  0  0  0  0
 36 11  2  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02110

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22?,23+,26+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
MPDGHEJMBKOTSU-JCODCKRESA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.179092327942364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,8aR,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
6.031328036333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.621396922000322

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.44433188134718

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351069321304386

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6aS,6bR,8aR,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02110

> <NAME>
glycyrrhetinic acid

$$$$