Mrv1718009191813482D          

 28 31  0  0  0  0            999 V2000
   -0.0144    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -0.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0144   -0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4278   -0.3906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1661   -1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.4244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8751   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    2.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    2.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    0.7530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 12  3  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19 15  2  0  0  0  0
  7 20  1  1  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
  4 23  1  6  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
  5 16  1  0  0  0  0
 15  9  1  0  0  0  0
 24  4  1  0  0  0  0
  5 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  2  0  0  0  0
  1 27  1  0  0  0  0
 28 26  1  1  0  0  0
 28  1  1  0  0  0  0
 28 10  1  6  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02134

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(O)=O)C1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18?,19?,20-/m0/s1

> <INCHI_KEY>
MCKJPJYRCPANCC-JOQCCDAISA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.902644413646286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9bS,10S)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.7606124476666656

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.512821245449384

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.073713529168824

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851402421612308

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
93.24

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9bS,10S)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02134

> <NAME>
Δ1-cortienic acid (PJ-90)

$$$$