Mrv0541 02231219012D          

 32 34  0  0  1  0            999 V2000
    2.3834    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.2876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6606    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5197    1.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    0.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5439   -0.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8395   -1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -0.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    0.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -1.9089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.0311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    0.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    0.0347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029    0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    0.0416    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622   -0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    0.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    0.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04137

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
XKMLYUALXHKNFT-UUOKFMHZSA-N

> <FORMULA>
C10H16N5O14P3

> <MOLECULAR_WEIGHT>
523.1804

> <EXACT_MASS>
522.990659781

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.432503511919619

> <JCHEM_AVERAGE_POLARIZABILITY>
39.807618203983395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-3.8267683558502608

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.531941494197787

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9184209130362485

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3794716069615104

> <JCHEM_POLAR_SURFACE_AREA>
294.80999999999995

> <JCHEM_REFRACTIVITY>
97.23979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04137

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Triphosphate

$$$$