Mrv0541 05031423412D          

 39 41  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -4.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -6.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -6.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -6.6294    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
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    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
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  2  0  0  0  0
 15  6  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  1  0  0  0  0
 11 16  1  1  0  0  0
  7 17  1  6  0  0  0
  8 18  1  6  0  0  0
 28  1  1  0  0  0  0
 29  5  1  0  0  0  0
 29 11  1  0  0  0  0
 32  4  1  0  0  0  0
 32 19  1  0  0  0  0
 32 20  2  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  2  0  0  0  0
 33 31  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 34 30  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 28  1  0  0  0  0
 35 31  1  0  0  0  0
  5 36  1  6  0  0  0
  7 37  1  1  0  0  0
  8 38  1  1  0  0  0
 11 39  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03755

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03755

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00417

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate

$$$$