Mrv1652303112020092D          

 27 29  0  0  0  0            999 V2000
 9991.7001 9990.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9858 9990.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9858 9989.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7001 9989.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4147 9990.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4147 9989.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1992 9989.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6840 9989.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1589 9990.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1959 9994.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5008 9993.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7998 9990.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4708 9992.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8603 9993.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0095 9992.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3452 9992.8014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.1655 9992.8877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.6504 9992.2203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.3149 9991.4667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.4944 9991.3805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.7001 9991.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9860 9992.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2710 9991.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5561 9992.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8409 9991.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5561 9992.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.1259 9992.0081    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  6  2  0  0  0  0
  1  5  2  0  0  0  0
 14 10  1  0  0  0  0
 16 14  1  6  0  0  0
 16 15  1  0  0  0  0
 17 11  1  1  0  0  0
 17 16  1  0  0  0  0
 18 13  1  6  0  0  0
 18 17  1  0  0  0  0
 19 12  1  1  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 20  9  1  6  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21  1  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012201

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(CO)=C/CNC1=C2N(C=NC2=NC=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1

> <INCHI_KEY>
HTDHRCLVWUEXIS-HNVSNYHQSA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.3837

> <EXACT_MASS>
381.164833493

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.454374883162316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-7H-purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.3815772999999996

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.267853558127669

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.358459084892697

> <JCHEM_PKA_STRONGEST_BASIC>
3.303007474354502

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
97.16459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-zeatin-7-β-D-glucoside

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012201

> <GENERIC_NAME>
Cis-zeatin-7-N-glucoside

$$$$