446724
  -OEChem-10051719463D

 61 64  0     1  0  0  0  0  0999 V2000
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    0.4725   -2.0749   -2.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4254    0.4792   -2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2154    1.7784    0.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -0.0617    1.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4748   -1.2712   -0.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0783   -1.2898    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0547    0.5641    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    2.3310   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0561   -0.7173   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7777   -3.0570    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01975

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)O[C@]([H])(COP(O)(=O)CP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1

> <INCHI_KEY>
ZPZRETFSCSWNDT-DBXCYWGHSA-N

> <FORMULA>
C16H25N5O13P2

> <MOLECULAR_WEIGHT>
557.3429

> <EXACT_MASS>
557.092408935

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9918244269563568

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57026882094897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-7.598669537373742

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.8131989067332998

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6013267909350518

> <JCHEM_PKA_STRONGEST_BASIC>
4.9213088542480365

> <JCHEM_POLAR_SURFACE_AREA>
282.28999999999996

> <JCHEM_REFRACTIVITY>
113.47699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$