E4H
  Mrv0541 02241213362D          

 27 27  0  0  0  0            999 V2000
    0.3291   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5666    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8041   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.5208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9084   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.8063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7334   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -0.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    0.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9084    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7416    2.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    0.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798    1.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    1.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 23  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 12 13  1  1  0  0  0
 12 15  1  0  0  0  0
 12 25  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 26  1  1  0  0  0
 20 21  1  1  0  0  0
 20 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07703

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@]([H])(C)\C=C\C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1

> <INCHI_KEY>
NZUJVBSYQXETNF-PQWITYJESA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.4018

> <EXACT_MASS>
296.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.513796225396141e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.24464552154993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.6043422870000006

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.6824975724478

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45334808581697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0377933682785656

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
82.80030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE

$$$$