Mrv1909 11061920522D          

 48 50  0  0  0  0            999 V2000
   -5.7158    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9501    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -7.1448   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1448    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1448   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1448    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4303   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4303   -0.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4303    0.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4303    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4303    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
 28  3  1  6  0  0  0
  3 32  1  0  0  0  0
 29  4  1  1  0  0  0
  4 33  1  0  0  0  0
 20  5  1  1  0  0  0
 21  6  1  6  0  0  0
 22  7  1  6  0  0  0
 23  8  1  1  0  0  0
 24  9  1  1  0  0  0
 25 10  1  6  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 38  2  0  0  0  0
 14 39  2  0  0  0  0
 15 36  1  0  0  0  0
 15 38  1  0  0  0  0
 15 47  1  0  0  0  0
 16 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  6  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
DB03634

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=CC(=CC(CN=[N+]=[N-])=C1)C(=O)N([H])CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1

> <INCHI_KEY>
GKRIMQPDERYOML-LHMXEDMUSA-N

> <FORMULA>
C27H41N5O14

> <MOLECULAR_WEIGHT>
659.6395

> <EXACT_MASS>
659.265001045

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.77629882000718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(azidomethyl)-N1,N3-bis(3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.627082637666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431054782906713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910008184750808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377296543886

> <JCHEM_POLAR_SURFACE_AREA>
286.39

> <JCHEM_REFRACTIVITY>
154.25859999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03634

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-DI(N-Propyloxy-A-mannopyranosyl)-carbomyl 5-methyazido-benzene

$$$$