Mrv1909 12271913592D          

 36 38  0  0  0  0            999 V2000
    1.4942    1.9226    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.0695    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    2.2164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    0.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -2.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    1.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    2.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    1.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    2.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    1.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    2.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -1.6472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.2134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8657    0.8816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3796    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5954    1.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1567   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    0.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    0.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -0.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
 24  5  1  6  0  0  0
 25  6  1  6  0  0  0
  7 29  1  0  0  0  0
  8 32  2  0  0  0  0
 23 18  1  1  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 27  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 28  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  2  0  0  0  0
 22 33  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03358

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(CN2C)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
BUJQMJUTTBGELS-KQYNXXCUSA-N

> <FORMULA>
C11H20N5O14P3

> <MOLECULAR_WEIGHT>
539.2229

> <EXACT_MASS>
539.021959909

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4215910538633105

> <JCHEM_AVERAGE_POLARIZABILITY>
42.778833153780724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <JCHEM_LOGP>
-3.775128894949475

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5256694457889566

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8946899316361896

> <JCHEM_PKA_STRONGEST_BASIC>
5.015198143486672

> <JCHEM_POLAR_SURFACE_AREA>
283.46999999999997

> <JCHEM_REFRACTIVITY>
111.80679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03358

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Methyl-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)

$$$$