Mrv1909 09142016392D          

 36 41  0  0  0  0            999 V2000
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   -3.4568   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7451   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.0598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1140   -0.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8987   -0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.2348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8682   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    0.4306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5382    1.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1681    0.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9225    0.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    1.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.1776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -0.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0293   -1.0598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0293   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727   -2.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -1.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -1.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  1  0  0  0
 16 24  1  6  0  0  0
 14 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
  3 32  1  1  0  0  0
  1 33  1  1  0  0  0
 29 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15830

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
QMQIQBOGXYYATH-IDABPMKMSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.998385112537449e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
51.72637040614343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-14',16'-diol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.623700380999998

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.318872264595267

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.449436263710373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7501835276837

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.73779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ruscogenin

> <INTERNATIONAL_BRANDS>
Ruscorectal

$$$$