Procyanidin dimer B5
  Mrv2104 06072104212D          

 42 47  0  0  0  0            999 V2000
    0.7663    0.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -2.4361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0915   -2.0236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8060   -2.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -4.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -4.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -3.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -3.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -3.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -4.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -4.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -5.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    0.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    2.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0519    2.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7663    2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    3.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    3.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    3.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    3.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    3.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7663    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    3.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    3.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    4.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    1.1806    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
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  6  0  0  0
  9 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  6  0  0  0
 23 33  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 21  1  1  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000280

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/s2

> <INCHI_KEY>
GMISZFQPFDAPGI-CHOHJSMINA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.526

> <EXACT_MASS>
578.142426277

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0548601553262675

> <JCHEM_AVERAGE_POLARIZABILITY>
56.94613033527908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.1157450136666665

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.131417482712479

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.696085363131802

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176745497915187

> <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

> <JCHEM_REFRACTIVITY>
146.508

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procyanidin B5

> <JCHEM_VEBER_RULE>
0

$$$$