6441458
  -OEChem-04232402402D

 54 55  0     1  0  0  0  0  0999 V2000
    3.7320    3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -2.8492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.8492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -3.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -3.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -4.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -0.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -0.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089   -1.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -1.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -3.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -4.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733   -5.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -4.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  1  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAACAAADwCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAAAAEgABAIAAQAAEAAAgAAIEQMAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-2-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-[(1<I>S</I>,2<I>R</I>,4<I>a</I><I>R</I>,8<I>a</I><I>R</I>)-1,2,4<I>a</I>,5-tetramethyl-2,3,4,7,8,8<I>a</I>-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLVMTSRTOGOFQD-MWRQYBNOSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
304.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CCC=C2C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
3  23  6
4  12  5
5  13  5
6  15  5

$$$$
