Mrv1652309272007322D          

 25 27  0  0  0  0            999 V2000
 9994.9229 9997.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2085 9997.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2085 9996.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9229 9996.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6374 9996.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6374 9997.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4220 9996.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9070 9997.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4221 9997.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6769 9995.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.1920 9995.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.6769 9994.3534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4615 9994.6083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4615 9995.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1289 9994.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8826 9994.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9229 9998.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2075 9999.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4919 9998.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7766 9999.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0612 9998.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3456 9999.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.776610000.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3670 9995.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4219 9993.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
  1 17  1  0  0  0  0
 10  7  1  6  0  0  0
 11 24  1  1  0  0  0
 12 25  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042428

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CO)=C/CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
GOSWTRUMMSCNCW-HNNGNKQASA-N

> <FORMULA>
C15H21N5O5

> <MOLECULAR_WEIGHT>
351.3577

> <EXACT_MASS>
351.154268807

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.133938729084804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.708784857333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868550575327028

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453119668971691

> <JCHEM_PKA_STRONGEST_BASIC>
3.7015539782741884

> <JCHEM_POLAR_SURFACE_AREA>
145.78

> <JCHEM_REFRACTIVITY>
89.58189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-zeatin riboside

> <JCHEM_VEBER_RULE>
0

> <NAME>
trans-zeatin riboside

$$$$