Mrv0541 02241210172D          

 25 29  0  0  0  0            999 V2000
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   -1.6487   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -1.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    1.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    0.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3870   -1.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  7  9  2  0  0  0  0
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 19 20  2  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033801

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C=CC(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h4-5,10-13,20,24H,1,3,6-8H2,2H3,(H,21,22)

> <INCHI_KEY>
NYKKBHKMCOFCSE-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.600731303153424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.3509132836666674

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.573037670322805

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.16347722583909

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049286646103304

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.41549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A92

$$$$