Mrv1572004261603072D          

 28 32  0  0  0  0            999 V2000
    7.5498   -0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    0.6753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8388    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6132   -0.6220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8778   -0.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8807   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2570   -0.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0369    0.7101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8227   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -1.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -2.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -1.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -0.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  6  0  0  0
 17  2  1  1  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  1  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  6  0  0  0
 19 14  1  0  0  0  0
 12 20  1  6  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 10 25  1  1  0  0  0
 12 26  1  1  0  0  0
 13 27  1  1  0  0  0
 14 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM032569

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@]3(CC1=C)C(=CC2)[C@]12CC[C@@]([H])(O)[C@@](C)(C(=O)O1)[C@]2([H])[C@@]3([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h4,10,12-14,20H,1,3,5-8H2,2H3,(H,21,22)/t10-,12+,13-,14-,17+,18+,19-/m0/s1

> <INCHI_KEY>
BSBICXIQCTXPMN-IMMLYZMSSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.38

> <EXACT_MASS>
330.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S,8R,9R,10S,11S,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-2-ene-9-carboxylic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2326940340000005

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.444386897327597

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251191140158931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0424850888268233

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.85179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,8R,9R,10S,11S,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-2-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A88

> <CAS>
146959-87-7

$$$$