Mrv0541 02241211002D          

 52 60  0  0  0  0            999 V2000
   -1.2250    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115    0.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    1.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    1.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -3.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 40  2  0  0  0  0
 33 44  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 50  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 49  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 51  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033267

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=C2C1C1=C(C(C3)C2=CC=C(O)C=C2O)C(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O10/c43-22-5-1-19(2-6-22)41-36(21-11-25(46)13-26(47)12-21)38-31-17-29(28-10-9-24(45)15-32(28)49)37-30(14-27(48)16-33(37)50)40-39(31)35(18-34(38)51-41)52-42(40)20-3-7-23(44)8-4-20/h1-16,18,29,36,40-50H,17H2

> <INCHI_KEY>
UEEKKINQMNKIGR-UHFFFAOYSA-N

> <FORMULA>
C42H32O10

> <MOLECULAR_WEIGHT>
696.6975

> <EXACT_MASS>
696.199547244

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.61086429382915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.0²,⁶.0⁸,²⁰.0¹²,¹⁷]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
7.859131641666667

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.081368005431315

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.68018629243948

> <JCHEM_PKA_STRONGEST_BASIC>
-5.446810371871401

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
192.07340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.0²,⁶.0⁸,²⁰.0¹²,¹⁷]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gnemonol A

$$$$