Mrv1909 07182216232D          

 27 29  0  0  0  0            999 V2000
    3.1255    0.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8282    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    0.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -2.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8245    1.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -1.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4869   -2.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9613   -2.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    2.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -2.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.8592    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -1.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.8286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -1.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -1.6348    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  1  0  0  0  0
  2  6  2  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  2  0  0  0  0
  6 11  1  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  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16833

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.203

> <EXACT_MASS>
427.029415699

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.421848703208457

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17766588327545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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]phosphonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-4.826808719758876

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.2226477786221817

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7694251921370525

> <JCHEM_PKA_STRONGEST_BASIC>
4.928118665463224

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fadrozole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16833

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Adenosine disphosphate

> <SYNONYMS>
ADP

$$$$