446795
  -OEChem-10051719443D

 55 58  0     1  0  0  0  0  0999 V2000
    4.9139    1.8619    0.9446 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.8094    3.9169   -0.8472 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7341   -3.8004   -1.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -4.2091   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.3160    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    2.4731   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    1.7912    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    2.6353    2.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    3.8808   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    4.9307    0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    4.2458   -1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -1.7435    0.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    0.0081    0.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0009   -0.3482    0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -2.6895    0.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -2.6908   -1.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7401   -2.8810   -0.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6470   -2.4962    0.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9129   -1.9039    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3439   -0.5161   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -2.2573    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.3796    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -1.1553    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -1.4066    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -3.6668    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -0.5492    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372    0.7711    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5228    1.3795    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181    1.3880   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895    2.6044    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849    2.6130   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4243   -2.7242   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3069   -0.5658   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -0.0738   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -3.6239   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -4.2822    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.2823    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -4.6813    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    0.5926    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8226    2.6110   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01893

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(NCC4=CC=CC=C4)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1

> <INCHI_KEY>
MRHGMAGSDAQUFH-LSCFUAHRSA-N

> <FORMULA>
C17H21N5O10P2

> <MOLECULAR_WEIGHT>
517.3237

> <EXACT_MASS>
517.076364941

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.425136834786576

> <JCHEM_AVERAGE_POLARIZABILITY>
46.182786892310006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-[6-(benzylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-2.6787479309427895

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.221972083049363

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.767386499827789

> <JCHEM_PKA_STRONGEST_BASIC>
4.70890433680265

> <JCHEM_POLAR_SURFACE_AREA>
218.60999999999996

> <JCHEM_REFRACTIVITY>
115.04739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$