DEB
  Mrv0541 02231217242D          

 37 37  0  0  0  0            999 V2000
    1.4084    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8047   -0.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0121   -0.7099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8139   -1.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0213   -1.7396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5732   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -1.3964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9603   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -0.0235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9695    0.2053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7713    1.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0213    1.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2195    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -2.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -0.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  6  0  0  0
  2 28  1  1  0  0  0
  3  4  1  0  0  0  0
  3 19  1  1  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 20  1  1  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 21  1  1  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 22  1  1  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  1  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  6  0  0  0
 10 34  1  1  0  0  0
 11 12  1  0  0  0  0
 11 26  1  6  0  0  0
 11 35  1  1  0  0  0
 12 13  1  0  0  0  0
 12 27  1  1  0  0  0
 12 36  1  6  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 13 37  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04070

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1

> <INCHI_KEY>
HQZOLNNEQAKEHT-IBBGRPSASA-N

> <FORMULA>
C21H38O6

> <MOLECULAR_WEIGHT>
386.5228

> <EXACT_MASS>
386.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4050681634755056e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
42.94271182561539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.8691990919999997

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.511717713529313

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.995812735983582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9607687852504743

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
102.9425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04070

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Deoxyerythronolide B

$$$$