Mrv1909 01122019512D          

 21 22  0  0  0  0            999 V2000
    1.4820   -2.5753    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -3.0602    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
   -1.4351    2.0052    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
   -0.7206   -0.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3881   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.1803    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
   -0.7206    2.4177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0061    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    2.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 12  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
 19  6  1  6  0  0  0
 14 10  1  6  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04280

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1[C@H](O)C=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
ILSIYJVILUIVPM-LXGUWJNJSA-N

> <FORMULA>
C9H15N2O8P

> <MOLECULAR_WEIGHT>
310.1978

> <EXACT_MASS>
310.056601978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9169959113642845

> <JCHEM_AVERAGE_POLARIZABILITY>
26.878549093947363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-[(4R)-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-1.9344694753333327

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2585610650906505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.232757507440431

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403437194709253

> <JCHEM_POLAR_SURFACE_AREA>
148.79000000000002

> <JCHEM_REFRACTIVITY>
62.80350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-iodobenzyl)glutathione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04280

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dihydro-2'-deoxyuridine-5'-monophosphate

$$$$