Mrv2104 01042320042D          

 34 39  0  0  1  0            999 V2000
   16.6045  -10.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3231   -9.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8996   -9.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7712  -10.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9343  -10.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267   -8.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9032   -8.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1948  -10.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5904  -11.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7571  -10.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6149   -8.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1948   -8.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797   -9.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0697  -11.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2363  -10.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797   -8.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925  -11.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590  -11.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6914   -8.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5002  -12.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2258  -11.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9067   -8.8909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1985   -8.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9067   -9.7103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4868   -8.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1985  -10.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6219  -10.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4868   -9.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7716   -8.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985  -10.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716  -10.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598   -8.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8544  -10.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9343   -9.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  1  1  0  0  0
 26 30  1  1  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
  5  9  2  0  0  0  0
  7 11  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 20 21  1  0  0  0  0
 26 28  1  0  0  0  0
  1 33  1  6  0  0  0
  2 34  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB003037

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12COC3=C(C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)[C@]1([H])OC1=C2C=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
VGSYCWGXBYZLLE-QEEQPWONSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.2386399006020955e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
44.941897790196414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2(10),3,8,13(18),14,16-hexaen-16-yloxy]oxane-3,4,5-triol

> <JCHEM_LOGP>
0.022060036333333283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090792974335

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014001864713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437225645

> <JCHEM_POLAR_SURFACE_AREA>
136.3

> <JCHEM_REFRACTIVITY>
104.5092

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2(10),3,8,13(18),14,16-hexaen-16-yloxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$