Mrv1572004221603202D          

 47 51  0  0  1  0            999 V2000
    6.3183    2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -5.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -4.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029    3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -3.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5883    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7160    2.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -4.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014    0.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -3.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 20 14  2  0  0  0  0
 21  7  1  0  0  0  0
 21 15  2  0  0  0  0
 22  8  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  1  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  6  0  0  0
 30 25  1  0  0  0  0
 31  9  2  0  0  0  0
 31 13  1  0  0  0  0
 32 10  2  0  0  0  0
 32 14  1  0  0  0  0
 33 11  2  0  0  0  0
 33 15  1  0  0  0  0
 34 12  2  0  0  0  0
 34 16  1  0  0  0  0
 35 26  2  0  0  0  0
 36 27  2  0  0  0  0
 37 28  2  0  0  0  0
 38 29  2  0  0  0  0
 30 39  1  1  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
 24 42  1  6  0  0  0
 42 28  1  0  0  0  0
 25 43  1  1  0  0  0
 43 29  1  0  0  0  0
 44 23  1  0  0  0  0
 44 30  1  0  0  0  0
 23 45  1  6  0  0  0
 24 46  1  1  0  0  0
 25 47  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13422

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COC(=O)C2=CN=CC=C2)O[C@](O)(COC(=O)C2=CN=CC=C2)[C@@]([H])(OC(=O)C2=CN=CC=C2)[C@]1([H])OC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1

> <INCHI_KEY>
FUWFSXZKBMCSKF-ZASNTINBSA-N

> <FORMULA>
C30H24N4O10

> <MOLECULAR_WEIGHT>
600.54

> <EXACT_MASS>
600.149242989

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.7951914686238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-2-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-[(pyridine-3-carbonyloxy)methyl]oxolan-2-yl]methyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.3525103686666666

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.21918957533915

> <JCHEM_PKA_STRONGEST_BASIC>
3.8420297115188093

> <JCHEM_POLAR_SURFACE_AREA>
186.2199999999999

> <JCHEM_REFRACTIVITY>
147.0212

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicofuranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicofuranose

> <SYNONYMS>
Nicofuranose

$$$$