446443
  -OEChem-10051720213D

 54 56  0     1  0  0  0  0  0999 V2000
    3.1702    2.7285   -0.9591 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2373   -0.0409   -1.9488 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.9986   -2.1767    0.2720 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.4497   -3.2079    1.3656 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    2.4250    0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    2.8348    3.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.3910    2.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    2.6304   -0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    1.1917   -1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    3.3413    0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    3.4818   -2.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    0.3252   -3.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -2.5156    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -0.3441   -1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.9526    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986   -3.3469    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -2.1440    2.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -3.0346    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -4.6111    1.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.6672   -0.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -0.6014   -1.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    0.4052    0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -1.0471   -0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398   -2.0478   -2.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    1.8935    2.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3853    0.8253    2.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0180    2.5751    1.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0584    1.5526    0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2718    1.9435    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.1780   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    0.1716   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -0.6063   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -1.2323   -1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -1.4008   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -0.2517    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.4957    3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -0.0423    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    3.6520    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    2.1756    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    0.8954    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    1.9884    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    3.5286    3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    0.0429    3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    0.4024   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -1.0633   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -2.2033   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -0.1259    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    4.3075    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -2.1876   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0207   -2.4920   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855   -0.0221   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -0.0290    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -2.3721    3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -3.4414    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  3 34  1  0  0  0  0
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  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 27  1  0  0  0  0
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  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  7 26  1  0  0  0  0
  7 43  1  0  0  0  0
  8 29  1  0  0  0  0
 10 48  1  0  0  0  0
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 26 28  1  0  0  0  0
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 27 29  1  0  0  0  0
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 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 32  1  0  0  0  0
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 34 46  1  0  0  0  0
 35 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
ARRGHMSEJJFDME-IOSLPCCCSA-N

> <FORMULA>
C11H19N5O15P4

> <MOLECULAR_WEIGHT>
585.1881

> <EXACT_MASS>
584.982811011

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.321873912789665

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53835921844285

> <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)oxy](hydroxy)phosphoryl}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-6.157976018248145

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.4986147678503627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1538297210071966

> <JCHEM_PKA_STRONGEST_BASIC>
4.93949206292223

> <JCHEM_POLAR_SURFACE_AREA>
316.43

> <JCHEM_REFRACTIVITY>
109.04089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$