444291
  -OEChem-11151917253D

 36 37  0     1  0  0  0  0  0999 V2000
   -5.5834   -0.1473   -0.1507 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -2.5848   -1.4249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.3442    0.2342 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    1.2325    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    4.0256   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.3997    0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.8271    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -2.7068   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -2.2167    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    0.5572    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.4353    0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    2.7394   -0.7581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5039    1.7065    0.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4441    2.2682   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    1.6683    0.3255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1435    0.5086   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.7083   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.7352    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -1.8262   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -1.7198   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -3.1795   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    2.8219   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    2.1422    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    2.4366    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.5059   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    3.0626   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.0152   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    0.8514   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    4.6433   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.7968   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -0.3316    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -3.6060   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -3.1432   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -3.8562    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.5216    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -3.2051   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  2  0  0  0  0
 10 15  1  0  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 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02980

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KMPXQZWMYQHTNT-XLPZGREQSA-N/SDF?record_type=3d

> <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

$$$$