1396
  Mrv0541 02231215282D          

 57 64  0  0  1  0            999 V2000
   15.1106   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6613   -2.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1499    2.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6024    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -2.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3961   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6817   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1106    0.3643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9309   -0.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9243   -1.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6817    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3961    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    0.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4094   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6685   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3728   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1525   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9373   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3843   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774   -1.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1476    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9326    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9484   -1.7386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9340    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -1.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2387   -0.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5227   -0.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2419    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -0.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3808   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.8970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3744   -2.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6615   -1.7220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3713   -2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.7165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2358   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037   -1.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068   -0.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0876   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9703   -1.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2533   -0.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9268   -2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32  2  1  1  0  0  0
 36  2  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB01396

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)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

> <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>
InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.57979383218016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
764.434692134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H64O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(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}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.597491739000001

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
764.9391

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.03063451959638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356067617585

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422182727916834

> <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

> <GENERIC_NAME>
Digitoxin

> <SYNONYMS>
Digitoxoside

$$$$