20054931
  -OEChem-09302100082D

 55 57  0     1  0  0  0  0  0999 V2000
    5.4751    0.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -3.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -1.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8000    2.2212    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    0.7212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -0.8176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1660   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    3.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    2.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    3.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    3.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    2.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    0.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -0.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    0.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -1.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    3.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    3.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    4.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    3.9322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -1.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.1843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.7163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068   -1.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087   -0.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -3.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  6  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20054931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAACAAAAAGgAACAAAD0SAgAACCAAABgCIAiDSCAAAAAAgAAAACAEAAAgABBYAIQACUAAFoAAIIAOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-tetrahydrofuran]-2'-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethyl-2'-spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2&apos;<I>R</I>,8<I>R</I>,8<I>a</I><I>S</I>)-2&apos;,4,4,7,8<I>a</I>-pentamethylspiro[2,3,4<I>a</I>,5-tetrahydro-1<I>H</I>-naphthalene-8,5&apos;-oxolane]-2&apos;-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-tetrahydrofuran]-2'-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/t15?,18-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLWWERNKTLITEF-FOUFQHLJSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)O)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC2[C@@]([C@@]13CC[C@](O3)(C)CC(=O)O)(CCCC2(C)C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
15  22  6
4  14  6
5  10  3

$$$$
