Mrv1652306222023382D          

 49 52  0  0  1  0            999 V2000
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    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0456    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4935   -0.4154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1964   -1.8131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3895   -1.6416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -2.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5825   -1.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  9  1  1  1  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
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 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
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 21 17  1  0  0  0  0
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 21 27  1  1  0  0  0
 28  4  1  0  0  0  0
 29  5  1  0  0  0  0
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 14 31  1  6  0  0  0
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 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 36  6  1  0  0  0  0
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 37 10  1  0  0  0  0
 37 21  1  0  0  0  0
 38 11  1  0  0  0  0
 38 22  1  0  0  0  0
  9 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
 13 42  1  1  0  0  0
 14 43  1  1  0  0  0
 15 44  1  6  0  0  0
 16 45  1  6  0  0  0
 17 46  1  1  0  0  0
 18 47  1  1  0  0  0
 21 48  1  6  0  0  0
 22 49  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005012

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](C)(CCNC1=C2N=CN(C2=NC=N1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9-,10+,11+,13+,14+,15-,16-,17+,18+,21+,22+/m0/s1

> <INCHI_KEY>
KDIRTCPHKDPWMQ-ADPNGTSNSA-N

> <FORMULA>
C22H35N5O11

> <MOLECULAR_WEIGHT>
545.546

> <EXACT_MASS>
545.233306967

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.97772768022004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.938237153666667

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.576967003905843

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.017026439217728

> <JCHEM_PKA_STRONGEST_BASIC>
3.740667523570781

> <JCHEM_POLAR_SURFACE_AREA>
245.15999999999994

> <JCHEM_REFRACTIVITY>
127.33869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(6-{[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]amino}purin-9-yl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005012

> <GENERIC_NAME>
Dihydrozeatin-9-N-glucoside-O-glucoside

$$$$