15081829
  -OEChem-01062001193D

 36 37  0     1  0  0  0  0  0999 V2000
    3.4725    1.7699    0.1897 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.4464    1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -4.1690   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    0.3478    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -2.3644    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    2.3655   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    1.3349   -0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    2.6810    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    3.7604   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -0.9053    0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -0.1724    0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    2.0530   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -2.8720   -0.7375 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9004   -1.8240    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0185   -2.4964   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -1.9529    0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4653   -0.5703   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    0.4091    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -1.2060    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    1.4218   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    1.0678   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.7678   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -2.8934   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -2.2240    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -1.7196   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -3.3311   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -2.7654    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -0.1009   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.8361   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -4.8005   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.5977    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    2.8537   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    1.8247   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    3.0302   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.2689   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    2.0269   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 22  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04603

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1C=O)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
HDFNXAHZEYLDBJ-XLPZGREQSA-N

> <FORMULA>
C10H14N3O8P

> <MOLECULAR_WEIGHT>
335.2072

> <EXACT_MASS>
335.051850951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9348384346871877

> <JCHEM_AVERAGE_POLARIZABILITY>
28.390476799542178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.616478037041368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2589593850831005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.157836430409083

> <JCHEM_PKA_STRONGEST_BASIC>
3.1418915247198043

> <JCHEM_POLAR_SURFACE_AREA>
171.98

> <JCHEM_REFRACTIVITY>
69.05590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$