Mrv0541 02241203502D          

 38 41  0  0  1  0            999 V2000
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    7.2378   -3.4745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8878   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -3.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   -2.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503   -1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -8.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -7.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1253   -8.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1253   -7.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698   -7.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2560   -8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023   -9.0889    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   11.3628   -6.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7128   -3.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9439  -10.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5462  -10.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7724  -11.2548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3747  -10.9577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9877  -11.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.5901  -11.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769  -10.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  4  8  1  1  0  0  0
  6  9  1  6  0  0  0
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 11 10  1  0  0  0  0
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 33 32  1  0  0  0  0
 29 34  1  6  0  0  0
 31 35  1  1  0  0  0
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 32 37  1  1  0  0  0
 38 37  1  0  0  0  0
 20 28  1  6  0  0  0
  1 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040713

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCNC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <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+/m1/s1

> <INCHI_KEY>
KDIRTCPHKDPWMQ-MRVUIOGRSA-N

> <FORMULA>
C22H35N5O11

> <MOLECULAR_WEIGHT>
545.5402

> <EXACT_MASS>
545.233306987

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.322861548389824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-{6-[(3-methyl-4-{[(2S,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>
12.576967012949353

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.017026460020743

> <JCHEM_PKA_STRONGEST_BASIC>
4.870749472397233

> <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)-2-(hydroxymethyl)-6-{6-[(3-methyl-4-{[(2S,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

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

$$$$