6537490
 OpenBabel05082101102D

 45 46  0  0  1  0  0  0  0  0999 V2000
    5.8550   -2.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -2.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.8540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -2.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068   -2.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -1.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    1.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -3.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -4.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334   -3.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  1  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6537490

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
515

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAEAAAAAAGgAACAAADRSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgABAIAAQACUAAEwAAIEYOAwOAOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[(1R,4S,7R,7aR)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-prop-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-2-propenoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[(1<I>R</I>,4<I>S</I>,7<I>R</I>,7<I>a</I><I>R</I>)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7<I>a</I>-hexahydro-1<I>H</I>-inden-4-yl]-2-methylprop-2-enoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-prop-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[(1R,4S,7R,7aR)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-acrylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14-,16+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VBBXZFLAYWAXSK-HYJCDKNOSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
292.167459

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H24O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
292.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C2=C(CC(C12)OC(=O)C)C)C=C(C)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)OC(=O)C)C)/C=C(\C)/C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
63.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.167459

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
8  1  5
5  22  5
6  14  6
9  15  5

$$$$
