449409
  -OEChem-12091916103D

 49 51  0     1  0  0  0  0  0999 V2000
   -2.0986    2.7712    0.6533 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7592    0.3447    0.5697 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.1260    1.8853    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    3.1825   -1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.5387   -1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    2.9019    0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -1.3578    0.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    1.1875    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    3.0805    2.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    3.6349   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -3.9913    2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -1.1850    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    0.5370    2.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    0.7372   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.4195    0.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.6679    1.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    2.4675   -1.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8339    0.9819   -1.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7209    2.7943   -0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9552    0.8562    0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2365    2.5814   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.4663    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -0.6244    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.7754    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.9191    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -1.7608   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.0091   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -3.0944   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.5967   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -3.6818   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -2.9329   -2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    2.7374   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    0.4238   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    3.8085    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.0273    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.5528   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.2437   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712    3.0413   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -0.3982   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    0.2008    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -3.4340    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -1.8939    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    3.2277    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501    1.3752    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    0.0320   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -3.6811    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -1.0136   -3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -4.7220   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -3.3901   -3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  2  0  0  0  0
  9 43  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  1  0  0  0  0
 13 44  1  0  0  0  0
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 16 22  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
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 21 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3=CC=CC=C3)[C@@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13-,14-/m1/s1

> <INCHI_KEY>
ZHUWBKDWWGKIEN-FMKGYKFTSA-N

> <FORMULA>
C15H18N2O12P2

> <MOLECULAR_WEIGHT>
480.2571

> <EXACT_MASS>
480.033497074

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76750315993403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy(phenoxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.9246874806666663

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1218168492702247

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6293408231242008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362842847

> <JCHEM_POLAR_SURFACE_AREA>
201.39

> <JCHEM_REFRACTIVITY>
98.57130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

$$$$