65374
  -OEChem-12241909193D

 37 38  0     1  0  0  0  0  0999 V2000
    2.1080    3.3683    0.1710 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.5672    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    1.8264    0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.9809    0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    0.8150   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    3.5256   -0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    3.3608   -0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    4.3793    1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -0.9606    0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -2.9027    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.0800    0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -3.1163   -0.0933 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7085   -3.3217   -0.2137 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.7049   -0.6303 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8606   -0.5415    0.3533 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3936   -1.8960   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.5255    0.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9983    0.8096   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.4077   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.7640    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    1.0591   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    0.2782   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    2.5315   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.5026   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6342    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -1.2061   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -2.9074   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.4028    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    0.9803   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.8514   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.9772   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -1.6397    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    2.7314   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    3.0081   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    3.0114    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    4.4096   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    4.2124   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
DB03666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
OIFWQOKDSPDILA-XLPZGREQSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9132893995627245

> <JCHEM_AVERAGE_POLARIZABILITY>
29.320845996408554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.422275189666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.284404887112201

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2587413543611154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188444791693674

> <JCHEM_POLAR_SURFACE_AREA>
154.83

> <JCHEM_REFRACTIVITY>
72.5774

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$