449392
  -OEChem-10051720163D

 33 34  0     1  0  0  0  0  0999 V2000
    4.1516    0.5355   -0.1317 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.6188   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    0.9917    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -3.3460   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.2809    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.9124   -0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    2.6169   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -0.6079   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -0.2962    0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.3408   -0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    1.1647   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.0395    0.8332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4160    0.6742    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -1.0689   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2738    0.5243   -0.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0724   -2.3819    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    1.4586   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -0.9343    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -1.1985    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830   -0.0872    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.3201    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.1172    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.7226    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.2746   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    1.3947   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -2.2899    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -2.7512    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -1.7627    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -4.1754   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.9528   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -2.2067    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -0.0820    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    1.8832   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  2  0  0  0  0
  9 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 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
LXKGKXYIAAKOCT-SHYZEUOFSA-N

> <FORMULA>
C9H13N2O8P

> <MOLECULAR_WEIGHT>
308.1819

> <EXACT_MASS>
308.040951914

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9398027252193517

> <JCHEM_AVERAGE_POLARIZABILITY>
25.650056082224637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-1.6381701099999995

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.122364501357099

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0934221737510303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979075857529735

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
61.92779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$