Mrv1652304282204372D          

 45 50  0  0  1  0            999 V2000
    7.6391    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   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
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    7.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    8.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    8.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    9.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    8.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4970    8.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2115    8.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2115    7.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4970    6.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7825    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    9.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24  1  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
 25 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0057083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-38-16-5-12-15(39-9-13(21(12)32)11-2-3-14-17(4-11)41-10-40-14)6-18(16)42-29-26(37)27(23(34)20(8-31)44-29)45-28-25(36)24(35)22(33)19(7-30)43-28/h2-6,9,19-20,22-31,33-37H,7-8,10H2,1H3/t19-,20-,22-,23-,24+,25-,26-,27+,28+,29-/m1/s1

> <INCHI_KEY>
SPYSWCKQXSPVLD-NCGRWFEPSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.559

> <EXACT_MASS>
636.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.85530173490477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-1.5393385040000003

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45284555002419

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93420557712151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565339608

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999998

> <JCHEM_REFRACTIVITY>
144.50890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0057083

> <GENERIC_NAME>
Fujikinetin 7-O-laminaribioside

$$$$