Mrv1652306131721582D          

 35 37  0  0  1  0            999 V2000
    5.5732    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    4.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8588    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732    6.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    3.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    3.1510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    2.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    1.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0973    0.6036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8423   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7624    0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -0.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -3.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -4.4444    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    0.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    1.7221    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05116

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(\C=C\Br)C(=O)NC1=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25BrN3O9P/c1-13(20(28)31-2)24-35(30,34-15-6-4-3-5-7-15)32-12-17-16(26)10-18(33-17)25-11-14(8-9-22)19(27)23-21(25)29/h3-9,11,13,16-18,26H,10,12H2,1-2H3,(H,24,30)(H,23,27,29)/b9-8+/t13-,16-,17+,18+,35?/m0/s1

> <INCHI_KEY>
CFBLUORPOFELCE-BACVZHSASA-N

> <FORMULA>
C21H25BrN3O9P

> <MOLECULAR_WEIGHT>
574.321

> <EXACT_MASS>
573.051179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.22315526748778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[({[(2R,3S,5R)-5-{5-[(E)-2-bromoethenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-3-hydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl)amino]propanoate

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.257227430666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.35944778867041

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.621753890881072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403221538573117

> <JCHEM_POLAR_SURFACE_AREA>
152.72999999999996

> <JCHEM_REFRACTIVITY>
124.5892

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymectacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05116

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Thymectacin

> <SYNONYMS>
Brivudine phosphoramidate

$$$$