Mrv0541 05041403272D          

 50 54  0  0  1  0            999 V2000
   -0.5344    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209   -4.9024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0963   -0.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5963    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758   -5.6870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6483   -0.0416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0008   -5.6870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2358    0.6728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7713    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    0.5013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2558   -4.9024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2193    2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4858   -6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404   -4.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    2.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    1.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -4.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351   -2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -2.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883   -4.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    1.5128    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -3.5855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -2.5236    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -5.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -0.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -5.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -6.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    0.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8391   -5.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  1  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
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  7 43  1  6  0  0  0
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 12 47  1  1  0  0  0
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 17 50  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03732

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)O[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C3N=CN3C=CN=C43)[C@]([H])(OP(O)(O)=O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1

> <INCHI_KEY>
KWEQFQACRLGUSH-QJWJOKBXSA-N

> <FORMULA>
C17H24N5O17P3

> <MOLECULAR_WEIGHT>
663.317

> <EXACT_MASS>
663.038003903

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9706849054865345

> <JCHEM_AVERAGE_POLARIZABILITY>
54.44615913018306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-6.001393274921686

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8871475970075842

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7100015204417335

> <JCHEM_PKA_STRONGEST_BASIC>
4.641708215790034

> <JCHEM_POLAR_SURFACE_AREA>
316.44000000000005

> <JCHEM_REFRACTIVITY>
128.39239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03732

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etheno-Nadp

$$$$