5288101
  -OEChem-10051719513D

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   -4.6899   -0.4307   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.2867    1.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -1.4710   -2.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6995    0.0837   -0.8636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -1.9350   -0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3647   -2.1870    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3563   -1.1471   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -1.8208   -0.5104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4372   -0.3618    0.2082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7330   -1.0358    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    1.0731   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -0.1645    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.8244   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    2.0886    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119    1.3787   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    0.7035    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.8701    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    3.4058    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    2.6959   -1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    3.7095   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.5172    2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -2.8921   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -3.1112    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -1.1893   -2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -0.0899   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB02217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$