Mrv1909 05131917302D          

 60 66  0  0  0  0            999 V2000
    0.9951    2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    3.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    3.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5906    1.0120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6418   -2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -0.8302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7497   -1.3157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1354   -2.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2184   -1.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6866   -1.7514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8996    3.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9345    0.5265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7790   -2.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0953   -3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -0.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1512    2.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0875    3.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4027    1.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1254   -1.6061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3108   -2.0418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0305   -1.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1799    4.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466    0.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -3.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -4.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    4.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466   -3.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    1.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -1.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -0.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -1.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    4.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    1.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -3.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    3.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 21 12  1  0  0  0  0
 22  8  1  0  0  0  0
 22 19  1  1  0  0  0
 23  6  1  0  0  0  0
 24 13  1  0  0  0  0
 23 24  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 13  1  0  0  0  0
 28 11  1  0  0  0  0
 29 15  1  0  0  0  0
 30 14  1  0  0  0  0
 31 17  1  0  0  0  0
 31 25  1  0  0  0  0
 32 18  1  0  0  0  0
 32 26  1  0  0  0  0
 33  3  1  1  0  0  0
 33  9  1  0  0  0  0
 33 20  1  0  0  0  0
 24 33  1  0  0  0  0
 34  4  1  1  0  0  0
 34 22  1  0  0  0  0
 34 27  1  0  0  0  0
 35 10  1  0  0  0  0
 35 23  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 39 28  2  0  0  0  0
 31 40  1  0  0  0  0
 35 41  1  1  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 17 43  1  0  0  0  0
 30 43  1  0  0  0  0
 18 44  1  0  0  0  0
 29 44  1  0  0  0  0
 21 45  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 32 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 20 49  1  1  0  0  0
 21 50  1  6  0  0  0
 22 51  1  6  0  0  0
 23 52  1  1  0  0  0
 24 53  1  6  0  0  0
 25 54  1  6  0  0  0
 26 55  1  6  0  0  0
 27 56  1  6  0  0  0
 29 57  1  1  0  0  0
 30 58  1  1  0  0  0
 31 59  1  6  0  0  0
 32 60  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02502

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O2)[C@@]([H])(C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1

> <INCHI_KEY>
NTSBMKIZRSBFTA-AIDOXSFESA-N

> <FORMULA>
C35H54O11

> <MOLECULAR_WEIGHT>
650.806

> <EXACT_MASS>
650.366612559

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.66990556902154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
2.189968288000001

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.033784936487518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.850830940947024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
164.36999999999998

> <JCHEM_REFRACTIVITY>
163.87390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxin (non-olefinic bond)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02502

> <NAME>
Digoxigenin  bisdigitoxoside

> <UNII>
PPY8HS8NF3

$$$$