ContaminantDB: Showing structure for CHEM006613: METHYL 3-HEXENOATE

5362782
  -OEChem-10091916063D

21 20  0     0  0  0  0  0  0999 V2000
    2.7149    0.4344   -0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -1.2077    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    0.2143    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    1.0893    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.6803   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.6161    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -1.2505   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.0481    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -0.5282   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    0.3558    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    0.8329   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.4918   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    1.8736    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.0706   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    0.2239    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -1.4211   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -1.8929    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -1.5647    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -1.3160   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -0.9523    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.0172   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
3
15
16
19
11
8
6
12
17
20
7
9
13
4
14
18
10
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
14 0.15
15 0.15
2 -0.57
3 0.14
4 0.2
5 -0.29
6 -0.29
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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_CONFORMER_ID>
0051D45E00000001

> <PUBCHEM_MMFF94_ENERGY>
3.9401

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12107790709188387044
12897270 3 18259701194506389677
12932764 1 18113891641974816593
14325111 11 18410293609797326444
14390081 3 7925916984830735237
18342897 14 10807933764980585810
190213 19 17917992767318004981
20201158 50 18334858320597712131
21293036 1 18260553337687859988
22485316 2 18342453729404629967
23402539 116 16877937222377006164

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.64
1.2
0.67
0.35
0.19
0
2.15
0.78
-0.39
-0.01
-0.04
0
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.821

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006613: METHYL 3-HEXENOATE

Structure for CHEM006613: METHYL 3-HEXENOATE