Mrv0541 02231220332D          

 38 42  0  0  1  0            999 V2000
   10.6553   -9.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725   -6.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6195  -10.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1286  -10.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421  -11.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -9.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -9.8460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6526   -9.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9500   -9.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734  -10.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709  -11.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993  -11.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018  -10.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1276  -11.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301  -10.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -9.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0809   -9.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0576   -8.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7600   -8.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4859   -8.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5093   -9.3730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3008   -9.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7666   -8.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2630   -8.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4956   -7.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2974   -7.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8665   -7.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6683   -7.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9010   -6.8968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3318   -6.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5300   -6.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5644   -5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952   -4.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3662   -5.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7027   -6.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2375   -8.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6339   -8.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4483   -7.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  1  0  0  0
 28 29  1  0  0  0  0
 28 36  1  6  0  0  0
 29 30  1  0  0  0  0
 29 35  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 13  5  1  6  0  0  0
 17  4  1  6  0  0  0
 21  3  1  6  0  0  0
 26  2  1  1  0  0  0
 16  1  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00571

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
CLQMBSSRTBUNDV-CPKOJWPQSA-N

> <FORMULA>
C25H38O8

> <MOLECULAR_WEIGHT>
466.5644

> <EXACT_MASS>
466.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999582741437696

> <JCHEM_AVERAGE_POLARIZABILITY>
50.16470200631782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.9606965249999992

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22759043133447

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6274603766189477

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864994966395375

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
115.88379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00571

> <NAME>
5-alpha-Dihydrotestosterone glucuronide

> <UNII>
2VVB2958E5

$$$$