Mrv1902 04081905562D          

 23 24  0  0  0  0            999 V2000
    0.3256   -1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.9068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0956   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    0.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2392   -0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.9068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4692   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -2.9953    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -3.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -3.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    2.8378    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    3.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  1  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 22 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04438

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1

> <INCHI_KEY>
LKWCVKAHHUJPQO-PIXDULNESA-N

> <FORMULA>
C11H14BrN2O8P

> <MOLECULAR_WEIGHT>
413.115

> <EXACT_MASS>
411.967114593

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.78918235916041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.6201334659999994

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258431720136967

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327580082470444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344164079422

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
78.5496

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seocalcitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04438

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Brivudine monophosphate

> <SYNONYMS>
Bvdu 5'-monophosphate; BVDU-MP

$$$$