Mrv0541 05041405402D          

 57 62  0  0  1  0            999 V2000
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   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3847  -10.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7968   -4.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -5.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6646   -3.4668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -6.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 50  1  6  0  0  0
  9 51  1  6  0  0  0
 12 52  1  1  0  0  0
 13 53  1  1  0  0  0
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 21 57  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04389

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(=O)CP(O)(=O)O[P@](O)(=S)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,48-/m1/s1

> <INCHI_KEY>
UJCWOSLCGXVJOD-LCHUORCTSA-N

> <FORMULA>
C21H29N10O14P3S

> <MOLECULAR_WEIGHT>
770.5

> <EXACT_MASS>
770.079825912

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.979231718692806

> <JCHEM_AVERAGE_POLARIZABILITY>
66.21744992869037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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]({[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)sulfanylidene-lambda5-phosphanyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-9.882085241870811

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.9899832465982932

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8555466480973539

> <JCHEM_PKA_STRONGEST_BASIC>
5.22604378799081

> <JCHEM_POLAR_SURFACE_AREA>
361.1400000000001

> <JCHEM_REFRACTIVITY>
165.57549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04389

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01824

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ado-P-Ch2-P-Ps-Ado

$$$$