Procyanidin trimer C1
  Mrv2104 06072104212D          

 65 73  0  0  1  0            999 V2000
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -4.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7366   -5.1268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4510   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 14  1  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
  2 23  1  1  0  0  0
 23 24  2  0  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  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 29 52  1  0  0  0  0
 24 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 23 55  1  0  0  0  0
 26 56  1  6  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 56 63  1  0  0  0  0
 53 64  1  0  0  0  0
 55 65  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000282

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)[C@@]([H])(C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1

> <INCHI_KEY>
MOJZMWJRUKIQGL-XILRTYJMSA-N

> <FORMULA>
C45H38O18

> <MOLECULAR_WEIGHT>
866.781

> <EXACT_MASS>
866.205814384

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0472123856770686

> <JCHEM_AVERAGE_POLARIZABILITY>
86.03814635191137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.436383012

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.059902703530739

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.64013483499428

> <JCHEM_PKA_STRONGEST_BASIC>
-5.195437355996722

> <JCHEM_POLAR_SURFACE_AREA>
331.14

> <JCHEM_REFRACTIVITY>
219.01629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procyanidin C1

> <JCHEM_VEBER_RULE>
0

$$$$