Mrv0541 05061309482D          

 36 39  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
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 18  9  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 20  1  0  0  0  0
 33 24  2  0  0  0  0
 34 18  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 35 24  1  0  0  0  0
 36  4  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030995

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCSC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2

> <INCHI_KEY>
BUOJWHRWJNBBQB-UHFFFAOYSA-N

> <FORMULA>
C24H23NO10S

> <MOLECULAR_WEIGHT>
517.505

> <EXACT_MASS>
517.104266651

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.42198615871233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7353165937147412

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.805922563005577

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.01476459761263

> <JCHEM_PKA_STRONGEST_BASIC>
9.81228382221754

> <JCHEM_POLAR_SURFACE_AREA>
203.15999999999997

> <JCHEM_REFRACTIVITY>
129.93069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4beta-(2-Aminoethylthio)epicatechin 3-gallate

$$$$