5371268
  DSViewer          3D                             0

 54 55  0  0  0  0  0  0  0  0999 V2000
    5.5417   -1.1914   -0.4448 O   0  0  0  0  0  0  0  0  0  1
    6.3708   -2.7794    0.9916 O   0  0  0  0  0  0  0  0  0  2
    9.5732    1.4057    0.1771 O   0  0  0  0  0  0  0  0  0  3
    5.2486   -5.0447   -0.6942 C   0  0  0  0  0  0  0  0  0  4
    4.0954   -4.6564    0.2361 C   0  0  3  0  0  0  0  0  0  5
    4.7603   -3.5587   -0.6494 C   0  0  3  0  0  0  0  0  0  6
    4.8270   -5.8606   -1.9320 C   0  0  0  0  0  0  0  0  0  7
    6.5190   -5.4771    0.0693 C   0  0  0  0  0  0  0  0  0  8
    2.7134   -5.0787   -0.2408 C   0  0  0  0  0  0  0  0  0  9
    5.6367   -2.5089    0.0335 C   0  0  0  0  0  0  0  0  0 10
    1.9845   -6.0319    0.3485 C   0  0  0  0  0  0  0  0  0 11
    6.4277   -0.2543    0.1961 C   0  0  3  0  0  0  0  0  0 12
    0.6243   -6.3546   -0.2014 C   0  0  0  0  0  0  0  0  0 13
    2.5176   -6.8213    1.5139 C   0  0  0  0  0  0  0  0  0 14
    7.9679   -0.3951   -0.1046 C   0  0  0  0  0  0  0  0  0 15
    6.1446    1.1823   -0.1307 C   0  0  0  0  0  0  0  0  0 16
    7.2430    1.9148   -0.0869 C   0  0  0  0  0  0  0  0  0 17
    8.3947    1.0407    0.1177 C   0  0  0  0  0  0  0  0  0 18
    4.7659    1.7331   -0.3505 C   0  0  0  0  0  0  0  0  0 19
    7.2434    3.4266   -0.2680 C   0  0  0  0  0  0  0  0  0 20
    8.5896    4.0665   -0.1031 C   0  0  0  0  0  0  0  0  0 21
    8.6754    5.3947   -0.1608 C   0  0  0  0  0  0  0  0  0 22
    9.9949    6.0884    0.0013 C   0  0  0  0  0  0  0  0  0 23
    9.7774    7.6135   -0.0688 C   0  0  0  0  0  0  0  0  0 24
    4.3508   -4.6687    1.3077 H   0  0  0  0  0  0  0  0  0 25
    4.1462   -3.2434   -1.5030 H   0  0  0  0  0  0  0  0  0 26
    7.3003   -5.7400   -0.6438 H   0  0  0  0  0  0  0  0  0 27
    5.7066   -6.0909   -2.5329 H   0  0  0  0  0  0  0  0  0 28
    4.1225   -5.2801   -2.5277 H   0  0  0  0  0  0  0  0  0 29
    4.3532   -6.7887   -1.6119 H   0  0  0  0  0  0  0  0  0 30
    6.2919   -6.3413    0.6936 H   0  0  0  0  0  0  0  0  0 31
    6.8630   -4.6557    0.6979 H   0  0  0  0  0  0  0  0  0 32
    2.2941   -4.5756   -1.1121 H   0  0  0  0  0  0  0  0  0 33
    6.2818   -0.3087    1.2824 H   0  0  0  0  0  0  0  0  0 34
    0.1707   -7.1482    0.3923 H   0  0  0  0  0  0  0  0  0 35
    0.7190   -6.6845   -1.2360 H   0  0  0  0  0  0  0  0  0 36
   -0.0051   -5.4656   -0.1601 H   0  0  0  0  0  0  0  0  0 37
    1.7668   -7.5412    1.8395 H   0  0  0  0  0  0  0  0  0 38
    2.7515   -6.1443    2.3355 H   0  0  0  0  0  0  0  0  0 39
    3.4211   -7.3510    1.2117 H   0  0  0  0  0  0  0  0  0 40
    8.4576   -1.0775    0.5902 H   0  0  0  0  0  0  0  0  0 41
    8.1548   -0.7215   -1.1276 H   0  0  0  0  0  0  0  0  0 42
    4.8307    2.7982   -0.5723 H   0  0  0  0  0  0  0  0  0 43
    4.1675    1.5854    0.5486 H   0  0  0  0  0  0  0  0  0 44
    4.2968    1.2160   -1.1876 H   0  0  0  0  0  0  0  0  0 45
    6.8795    3.6505   -1.2708 H   0  0  0  0  0  0  0  0  0 46
    6.5671    3.8591    0.4694 H   0  0  0  0  0  0  0  0  0 47
    9.4789    3.4578    0.0605 H   0  0  0  0  0  0  0  0  0 48
    7.7745    5.9850   -0.3281 H   0  0  0  0  0  0  0  0  0 49
   10.4285    5.8260    0.9663 H   0  0  0  0  0  0  0  0  0 50
   10.6697    5.7793   -0.7969 H   0  0  0  0  0  0  0  0  0 51
   10.7337    8.1231    0.0485 H   0  0  0  0  0  0  0  0  0 52
    9.1018    7.9217    0.7291 H   0  0  0  0  0  0  0  0  0 53
    9.3429    7.8751   -1.0336 H   0  0  0  0  0  0  0  0  0 54
  1 10  1  0  0  0
  1 12  1  0  0  0
  2 10  2  0  0  0
  3 18  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 25  1  0  0  0
  6 10  1  0  0  0
  6 26  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 27  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 11  2  0  0  0
  9 33  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 12 15  1  0  0  0
 12 16  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 18  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5371268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAGAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAICAEAAEgABBYAIQACEAAEoAAIIQOIwIAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-methyl-4-oxo-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid [2-methyl-4-oxo-3-[(E)-pent-2-enyl]-1-cyclopent-2-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-methyl-4-oxo-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-methyl-4-oxidanylidene-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid [4-keto-2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
NZKIRHFOLVYKFT-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3>
5.4

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.461

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  3
5  9  3
6  10  3

$$$$
