Procyanidin trimer C2
  Mrv2104 06072104212D          

 63 71  0  0  1  0            999 V2000
   17.8020  -18.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3784  -15.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2257  -21.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2310  -20.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3730  -21.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9441  -18.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8073  -17.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3678  -21.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493  -18.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7967  -24.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6547  -23.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5204  -15.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3744  -19.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3744  -17.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9507  -15.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9507  -14.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7980  -22.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7981  -20.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0875  -19.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0875  -19.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8020  -20.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3730  -18.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3784  -17.2356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7967  -21.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5165  -19.9491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5165  -19.1241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6639  -16.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3730  -20.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5112  -22.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6586  -19.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0929  -16.8231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0822  -22.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6639  -15.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5112  -23.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6586  -19.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0929  -15.9981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2310  -18.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9494  -17.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7967  -23.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0822  -23.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9402  -22.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8073  -15.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2257  -23.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9494  -15.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9402  -23.0751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2349  -16.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349  -15.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9455  -19.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2310  -17.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6547  -21.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5218  -15.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6599  -18.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8073  -14.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9455  -17.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6599  -17.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2363  -15.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3692  -22.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6547  -21.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5218  -14.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2363  -14.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836  -21.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3692  -20.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836  -21.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 33  1  0  0  0  0
  2 36  1  0  0  0  0
  3 29  1  0  0  0  0
  3 41  1  0  0  0  0
 25  4  1  1  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
 31  7  1  1  0  0  0
  8 32  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 45 11  1  1  0  0  0
 12 47  1  0  0  0  0
 13 52  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 63  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 22  1  6  0  0  0
 22 30  1  0  0  0  0
 23 27  1  0  0  0  0
 23 31  1  0  0  0  0
 24 29  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 37  1  6  0  0  0
 27 33  1  0  0  0  0
 27 38  2  0  0  0  0
 28 35  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 40  2  0  0  0  0
 33 44  2  0  0  0  0
 34 39  2  0  0  0  0
 34 43  1  0  0  0  0
 36 42  1  6  0  0  0
 37 48  2  0  0  0  0
 37 49  1  0  0  0  0
 38 46  1  0  0  0  0
 39 40  1  0  0  0  0
 41 45  1  0  0  0  0
 41 50  1  6  0  0  0
 42 51  2  0  0  0  0
 42 53  1  0  0  0  0
 43 45  1  0  0  0  0
 44 47  1  0  0  0  0
 46 47  2  0  0  0  0
 48 52  1  0  0  0  0
 49 54  2  0  0  0  0
 50 57  2  0  0  0  0
 50 58  1  0  0  0  0
 51 56  1  0  0  0  0
 52 55  2  0  0  0  0
 53 59  2  0  0  0  0
 54 55  1  0  0  0  0
 56 60  2  0  0  0  0
 57 61  1  0  0  0  0
 58 62  2  0  0  0  0
 59 60  1  0  0  0  0
 61 63  2  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000283

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O)[C@H](OC4=C([C@H]5[C@H](O)[C@H](OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2O[C@@H]1C1=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+/m0/s1

> <INCHI_KEY>
MOJZMWJRUKIQGL-WNCKYJNFSA-N

> <FORMULA>
C45H38O18

> <MOLECULAR_WEIGHT>
866.781

> <EXACT_MASS>
866.205814384

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.047212385677068605

> <JCHEM_AVERAGE_POLARIZABILITY>
86.19807446551306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-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>
219.0162999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procyanidin C2

> <JCHEM_VEBER_RULE>
0

$$$$