Mrv1909 03202320472D          

 24 26  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  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
    1.3556    0.6979    0.0000 N   0  0  0  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
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  1  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17589

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
VDCRFBBZFHHYGT-IOSLPCCCSA-N

> <FORMULA>
C13H17N5O6

> <MOLECULAR_WEIGHT>
339.308

> <EXACT_MASS>
339.117883287

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14320361249390082

> <JCHEM_AVERAGE_POLARIZABILITY>
32.02617897027781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-6,7,8,9-tetrahydro-1H-purine-6,8-dione

> <JCHEM_LOGP>
-2.0793900083333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.552463790892318

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.776914457465337

> <JCHEM_PKA_STRONGEST_BASIC>
1.977285237019372

> <JCHEM_POLAR_SURFACE_AREA>
160.95000000000002

> <JCHEM_REFRACTIVITY>
88.46349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17589

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Loxoribine

> <SYNONYMS>
7-Allyl-7,8-dihydro-8-oxoguanosine

$$$$