Mrv1718009181800472D          

 64 70  0  0  0  0            999 V2000
    5.9317   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    1.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -2.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -0.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9317    0.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2222   -1.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5127   -0.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2222    0.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7537   -1.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7072    0.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5127    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072   -1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.1037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7797    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.0872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5127    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -2.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2222    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -0.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7867    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0742   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3612   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -2.4832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5062   -1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5062   -2.0707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2157   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252   -2.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6512   -2.4832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3607   -2.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5062   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607   -1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6347   -0.8332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6347   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -1.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 20  2  1  1  0  0  0
  2 37  1  0  0  0  0
 35  3  1  1  0  0  0
 38  3  1  1  0  0  0
  4 33  2  0  0  0  0
  5 37  2  0  0  0  0
  6 38  1  0  0  0  0
  6 43  1  0  0  0  0
 41  7  1  6  0  0  0
  7 49  1  0  0  0  0
 45  8  1  6  0  0  0
 48  8  1  1  0  0  0
  9 48  1  0  0  0  0
  9 52  1  0  0  0  0
 53 10  1  6  0  0  0
 55 10  1  1  0  0  0
 51 11  1  6  0  0  0
 11 58  1  0  0  0  0
 12 55  1  0  0  0  0
 12 60  1  0  0  0  0
 56 13  1  6  0  0  0
 57 14  1  1  0  0  0
 14 62  1  0  0  0  0
 59 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 27  1  1  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 63  1  1  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 64  1  6  0  0  0
 20 23  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  1  1  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 25  1  0  0  0  0
 26 30  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 44  2  0  0  0  0
 40 41  1  0  0  0  0
 41 45  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  1  0  0  0
 44 47  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06569

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])C[C@@H](OC(=O)C(\C)=C\C)[C@]1(C)[C@H](CC[C@]21O)C(C)=O)O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@H](OC)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/b23-12+/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1

> <INCHI_KEY>
CBMQKMMZBOSHHP-VXXSQTRDSA-N

> <FORMULA>
C47H74O15

> <MOLECULAR_WEIGHT>
879.094

> <EXACT_MASS>
878.502771683

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.44058135519961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bR,7S,9aR,9bS,11R,11aS)-1-acetyl-7-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.041017185333338

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.238794975969022

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.288878570175058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2067140449656506

> <JCHEM_POLAR_SURFACE_AREA>
187.12999999999997

> <JCHEM_REFRACTIVITY>
224.39409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P57 (glycoside)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06569

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
P-57AS3

$$$$