Mrv1909 12171922062D          

 17 18  0  0  0  0            999 V2000
    1.0194   -1.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0194    0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -1.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5078   -1.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4106    1.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -2.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.9251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    2.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12028

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
WOVKYSAHUYNSMH-RRKCRQDMSA-N

> <FORMULA>
C9H11BrN2O5

> <MOLECULAR_WEIGHT>
307.098

> <EXACT_MASS>
305.985134119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03501069861070269

> <JCHEM_AVERAGE_POLARIZABILITY>
24.302419672389625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-0.6891104796666663

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907879624506545

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.440323516707943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835921854685

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
58.66420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12028

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Broxuridine

> <SYNONYMS>
Bromodeoxyuridine; Broxuridina; Broxuridine

$$$$