6466
  -OEChem-12110711342D

 47 51  0     1  0  0  0  0  0999 V2000
    3.3298    1.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    3.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    3.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -0.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3255   -0.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6345    0.5413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6345    0.5413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9435   -0.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0856   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    1.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6734   -1.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1345   -1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    2.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1345    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946   -3.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    0.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -2.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -1.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -2.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -1.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    2.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    1.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    0.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -2.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -3.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -0.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 21  1  0  0  0  0
 14  2  1  1  0  0  0
  2 43  1  0  0  0  0
 20  3  1  6  0  0  0
  3 46  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  6  0  0  0
 10 19  1  0  0  0  0
 11 22  1  6  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAaMEAAAyQAAABggSAGTAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAAAAAAgAAAICAEAAAgAFBYAIQACUAAFoAAIMAPK7vzPgAAAAAAAAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_NIST_INCHI>
InChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1/f/h21H

> <PUBCHEM_CACTVS_XLOGP>
-0.6

> <PUBCHEM_EXACT_MASS>
346.141638

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
346.37438

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.141638

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
24899234

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
PS49_SUPELCO

> <PUBCHEM_SUBSTANCE_SYNONYM>
GA3
Gibberellic acid
Gibberellin A3
PS49_SUPELCO

> <PUBCHEM_XREF_EXT_ID>
PS49_SUPELCO

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SUPELCO/PS49

> <PUBCHEM_CID_ASSOCIATIONS>
6466  1

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  22  6
13  23  5
14  2  5
20  3  6
7  12  5
8  26  6
9  27  6

$$$$