Mrv1718012131821422D          

 58 65  0  0  0  0            999 V2000
    2.6668   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -2.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3814   -1.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3814   -2.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3814   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.7509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0958   -1.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -0.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5247   -1.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    0.0740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5247    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356    2.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    3.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093    0.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1062    0.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -1.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8102   -0.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5234   -1.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -2.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -0.7509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1909    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6199   -2.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6199   -0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -1.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0488   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -1.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -2.4009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0488   -3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -1.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4777   -0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -1.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4777   -2.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -1.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9067   -2.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -1.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9067   -0.7509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9067    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -1.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3356   -0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -1.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3356   -2.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  8  3  1  0  0  0  0
  3  9  1  0  0  0  0
 13 11  1  0  0  0  0
 11  9  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 28  1  0  0  0  0
 28 15  1  0  0  0  0
 13 28  1  0  0  0  0
  6 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 18  1  0  0  0  0
 26 18  1  0  0  0  0
 18 15  1  0  0  0  0
 15  7  1  0  0  0  0
 26 30  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 18 19  1  1  0  0  0
 26 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
 32 31  1  1  0  0  0
 34 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 39  1  0  0  0  0
 35 33  1  0  0  0  0
 39 37  1  0  0  0  0
 37 34  1  0  0  0  0
 35 36  1  1  0  0  0
 37 38  1  6  0  0  0
 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
 43 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 46  1  0  0  0  0
 46 48  1  0  0  0  0
 48 44  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  6  0  0  0
 46 47  1  1  0  0  0
 48 49  1  1  0  0  0
 50 49  1  1  0  0  0
 51 50  1  0  0  0  0
 50 52  1  0  0  0  0
 53 55  1  0  0  0  0
 53 52  1  0  0  0  0
 55 57  1  0  0  0  0
 57 51  1  0  0  0  0
 53 54  1  1  0  0  0
 55 56  1  6  0  0  0
 57 58  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01396

> <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])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
WDJUZGPOPHTGOT-XUDUSOBPSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.9391

> <EXACT_MASS>
764.434692134

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.53719678485017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.597491739000001

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.030634519697596

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356067859995

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422292157504784

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
191.71729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digitoxin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01396

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Digitoxin

> <SYNONYMS>
Digitoksin; Digitoxin; Digitoxina; Digitoxine; Digitoxinum; Digitoxoside

> <PRODUCTS>
Digitaline Welcker Tab 0.1mg

> <INTERNATIONAL_BRANDS>
Crystodigin

$$$$