Mrv1909 04132318222D          

 32 34  0  0  0  0            999 V2000
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0864   -2.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -5.0202    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -4.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -5.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -5.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -6.3255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666   -5.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -6.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -7.6308    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -7.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -8.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -7.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
  9 15  1  1  0  0  0
 16  1  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
 19  8  2  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
  7 13  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
M  RAD  1   2   2
M  END
> <DATABASE_ID>
DBMET03665

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=[C]N2[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/C10H15N5O14P3/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/h3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9-/m1/s1

> <INCHI_KEY>
POCLUUIABNTYLX-FJFJXFQQSA-N

> <FORMULA>
C10H15N5O14P3

> <MOLECULAR_WEIGHT>
522.172

> <EXACT_MASS>
521.982836177

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4329156583760336

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82130526338348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-8-yl

> <JCHEM_LOGP>
-3.9626

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5315430882719507

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8987450419855182

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1942516199825834

> <JCHEM_POLAR_SURFACE_AREA>
294.80999999999995

> <JCHEM_REFRACTIVITY>
96.32939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03665

> <NAME>
ara-GTP

$$$$