Mrv0541 02241210542D          

 27 30  0  0  0  0            999 V2000
   -0.6933    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -1.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034463

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CCCC2(C=O)C3CCC4(O)CC3(C(O)C4=C)C(C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-10-14(22)20-8-19(10,27)7-4-11(20)18(9-21)6-3-5-17(2,16(25)26)13(18)12(20)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
ODFFXPNOCMSXHG-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.925756755595415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-formyl-12,14-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.38487958733333316

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.520990071192579

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8548947267848273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.179972548378161

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
92.68389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-formyl-12,14-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A102

$$$$