DPB
  Mrv0541 02231216032D          

 31 34  0  0  0  0            999 V2000
    3.4849   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -0.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -1.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6358   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1489    0.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6358    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    0.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8633    0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.9197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.7883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -1.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 23  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 16  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02217

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@]2([H])O[C@@](OC[C@]2([H])O1)(C1=CC=CC=C1)P(O)(O)=O)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1

> <INCHI_KEY>
WTZFKHNHHRPQOU-WSMBLCCSSA-N

> <FORMULA>
C17H19N2O8P

> <MOLECULAR_WEIGHT>
410.3151

> <EXACT_MASS>
410.087902106

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5074036852213542

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11800357552479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-phenyl-hexahydrofuro[3,2-d][1,3]dioxin-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.9734069016666671

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.289604647464863

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6536742666859401

> <JCHEM_PKA_STRONGEST_BASIC>
-3.880269444673396

> <JCHEM_POLAR_SURFACE_AREA>
134.63

> <JCHEM_REFRACTIVITY>
93.9335

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02217

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dpb-T

$$$$