Mrv0541 02231217162D          

 34 37  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -5.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -5.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -6.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -6.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -7.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -7.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -7.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -7.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -6.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -6.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -5.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -8.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -8.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -9.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  RAD  1  28   2
M  END
> <DATABASE_ID>
DB03907

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](\C=C\CNC(=O)C2=CC(=CC(O)=C2O)[N](O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H,32,33)(H2,20,22,23)/b2-1+/t11-,14-,15+,19+/m0/s1

> <INCHI_KEY>
InChIKey=QMADSMUMXWKIMS-PINBASSTSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
45.124145357496076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
474.137335651

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N7O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[(2E)-3-[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]carbamoyl}-4,5-dihydroxyphenyl)(hydroxy)nitroso

> <ALOGPS_LOGP>
1.98

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
474.4042

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.00625160966354

> <JCHEM_PKA_STRONGEST_BASIC>
4.987944665833152

> <JCHEM_POLAR_SURFACE_AREA>
245.37999999999997

> <JCHEM_REFRACTIVITY>
116.68999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2E)-3-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]carbamoyl}-4,5-dihydroxyphenyl(hydroxy)nitroso

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03907

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[5-(6-Amino-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Yl]-Allyl}-2,3-Dihydroxy-5-Nitro-Benzamide

$$$$