Mrv1652306222023392D          

 32 35  0  0  1  0            999 V2000
    2.9398    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    4.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20  7  2  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 16 21  1  1  0  0  0
 22  5  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  6  0  0  0
 26  3  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 16  1  0  0  0  0
  9 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  6  0  0  0
 13 31  1  1  0  0  0
 16 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005022

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(NCC4=CC=CO4)N=CN=C23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1

> <INCHI_KEY>
OYLTWZIEBYEQGY-HDNYONAXSA-N

> <FORMULA>
C16H19N5O6

> <MOLECULAR_WEIGHT>
377.357

> <EXACT_MASS>
377.133533352

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39215412208453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-(6-{[(furan-2-yl)methyl]amino}-9H-purin-9-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.634874971

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.26633611114044

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357171042865112

> <JCHEM_PKA_STRONGEST_BASIC>
3.676613804353573

> <JCHEM_POLAR_SURFACE_AREA>
158.92

> <JCHEM_REFRACTIVITY>
91.65499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005022

> <GENERIC_NAME>
Kinetin-9-N-glucoside

$$$$