Mrv0541 02231218522D          

 24 25  0  0  1  0            999 V2000
    8.5761   -6.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -6.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5761   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -4.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -6.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -7.4142    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -6.5743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -7.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560   -6.9192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9685   -7.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0051   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0051   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -4.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -7.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -8.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -6.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196   -4.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163   -6.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -6.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -5.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -8.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
 16  3  2  0  0  0  0
 14  4  1  0  0  0  0
 12  5  1  0  0  0  0
 11  6  1  0  0  0  0
 17  7  1  0  0  0  0
  9  7  1  0  0  0  0
 18  7  2  0  0  0  0
 21  7  1  0  0  0  0
  9  8  1  0  0  0  0
 19  8  2  0  0  0  0
 22  8  1  0  0  0  0
 23  8  1  0  0  0  0
 13 10  2  0  0  0  0
 11 15  1  1  0  0  0
 12 11  1  0  0  0  0
 12 24  1  6  0  0  0
 14 13  1  0  0  0  0
 20 14  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03413

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
QHWZTVCCBMIIKE-SHYZEUOFSA-N

> <FORMULA>
C9H14N2O11P2

> <MOLECULAR_WEIGHT>
388.1618

> <EXACT_MASS>
388.007282324

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4326285045184304

> <JCHEM_AVERAGE_POLARIZABILITY>
29.831689347500404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.0599685889999995

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.210405158752114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717479360816932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403441558836596

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999994

> <JCHEM_REFRACTIVITY>
72.8007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03413

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyuridine-5'-Diphosphate

$$$$