S06
  Mrv0541 02241214082D          

 30 33  0  0  0  0            999 V2000
   -1.8382    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    0.1863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3675   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    0.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2649    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.3133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5024    2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    2.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.5988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3274    0.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -0.1156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5024   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.1156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8524   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    1.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -0.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  1  0  0  0
 11 26  1  6  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  6  0  0  0
 15 14  1  0  0  0  0
 15 12  1  0  0  0  0
 17 18  1  6  0  0  0
 17 16  1  0  0  0  0
 17 27  1  1  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  1  0  0  0
 22 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  1  0  0  0
 22 23  1  6  0  0  0
 24 15  1  0  0  0  0
 24 30  1  6  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08500

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
ZCJBDRSKHARECB-PYTCMNEWSA-N

> <FORMULA>
C18H21NO6

> <MOLECULAR_WEIGHT>
347.3624

> <EXACT_MASS>
347.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007587741525057085

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00165264751655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.5539803510000002

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.155473188667678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074514146409074

> <JCHEM_PKA_STRONGEST_BASIC>
3.8857683891825907

> <JCHEM_POLAR_SURFACE_AREA>
111.41000000000001

> <JCHEM_REFRACTIVITY>
97.64400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08500

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

$$$$