Mrv0541 02241207462D          

 45 50  0  0  0  0            999 V2000
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    1.1164    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    0.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2454   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 33  1  0  0  0  0
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 20 21  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023323

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)

> <INCHI_KEY>
FGJNOXMHWXEMHU-UHFFFAOYSA-N

> <FORMULA>
C37H50O8

> <MOLECULAR_WEIGHT>
622.7881

> <EXACT_MASS>
622.350568576

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.59372413205324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
7.461991593666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.771732222655676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9517545617116876

> <JCHEM_PKA_STRONGEST_BASIC>
-5.841573312273437

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
167.89419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-O-Protocatechuoylceanothic acid

$$$$