Mrv1909 11151918592D          

 21 22  0  0  0  0            999 V2000
   -1.4563    3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    2.5883    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.5258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0744    0.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    0.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1939    0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -0.7437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1554   -1.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -2.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -1.9061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  0  0  0  0
 20 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01903

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
LHLHVDBXXZVYJT-RRKCRQDMSA-N

> <FORMULA>
C9H12BrN2O8P

> <MOLECULAR_WEIGHT>
387.078

> <EXACT_MASS>
385.951464529

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.838589985102033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.8126765109999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.255726097010203

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.232757457012042

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403443486600287

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
69.53710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01903

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)

$$$$