Mrv1909 11151922252D          

 22 23  0  0  0  0            999 V2000
    2.1496   -2.0905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -3.0604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -2.5755    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -1.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    3.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    2.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.3267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3081   -1.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3881   -0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1767   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    2.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
 12  5  1  1  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  2  0  0  0  0
 15 10  1  6  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02980

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](O)[C@@H](COP(O)(S)=S)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
KMPXQZWMYQHTNT-XLPZGREQSA-N

> <FORMULA>
C10H15N2O6PS2

> <MOLECULAR_WEIGHT>
354.34

> <EXACT_MASS>
354.010914114

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.20830682056068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(sulfanyl)sulfanylidene-lambda5-phosphanyl]oxy}methyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.3928309833333338

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.401177321177849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.325917365388604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240260923338371

> <JCHEM_POLAR_SURFACE_AREA>
108.33

> <JCHEM_REFRACTIVITY>
78.267

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02980

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-5'-(dithio)phosphate

$$$$