Mrv2304 10182316192D          

 38 41  0  0  1  0            999 V2000
    4.9111    6.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8492    5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    5.7421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7873    4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    4.7859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    6.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6832    6.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    7.1398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1931    7.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    7.3113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8070    8.0959    0.0000 O   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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33  4  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37  2  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB18689

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8-,9+,10+,11-,14+,15+/m0/s1

> <INCHI_KEY>
LQEBEXMHBLQMDB-JGQUBWHWSA-N

> <FORMULA>
C16H25N5O15P2

> <MOLECULAR_WEIGHT>
589.344

> <EXACT_MASS>
589.082239121

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7281426156294947

> <JCHEM_AVERAGE_POLARIZABILITY>
50.05016333781419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid

> <JCHEM_LOGP>
-4.240674166333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3383039784493467

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.870634041158946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61221417961926

> <JCHEM_POLAR_SURFACE_AREA>
307.20000000000005

> <JCHEM_REFRACTIVITY>
116.96760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18689

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GDP-L-fucose

> <SYNONYMS>
Gdp-.beta.-l-fucose; Gdp-fucose; Guanosine 5'-(trihydrogen pyrophosphate), mono(6-deoxy-l-galactopyranosyl) ester; Guanosine 5'-diphospho-.beta.-l-fucose; Guanosine 5'-pyrophosphate, .beta.-l-fucopyranosyl ester; Guanosine pyrophosphate, l-fucosyl ester

$$$$