ContaminantDB: Showing structure for CHEM008916: 3-Cyclohexene-1-carboxaldehyde

7508
  -OEChem-10091909393D

18 18  0     1  0  0  0  0  0999 V2000
    2.0069    0.5298   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.4447    0.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4868   -1.4266    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    0.9724    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.9981   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    1.3566    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.4733   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -0.4626   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.7630    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -1.4975    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.4330    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    1.7183    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    1.0331    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.5521   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.2681   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    2.4060    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.8258   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -1.4363   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7508

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.15
17 0.15
18 0.06
2 0.06
4 0.14
5 0.14
6 -0.29
7 -0.29
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001D5400000001

> <PUBCHEM_MMFF94_ENERGY>
2.9078

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15672662097808999482
13024252 1 15937837308801682212
137420 1 14290334892416653954
18185500 45 17978210674214014051
20653085 51 17458355138735649772
21040471 1 17982151349821362321
29004967 10 15338538492977063898
5084963 1 18117268160378650555
5943 1 11916767842341672259

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.15
1.47
1.07
0.49
0.07
-0.05
-0.1
0.8
-0.41
-0.19
0.18
-0.07
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.751

> <PUBCHEM_SHAPE_VOLUME>
92.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008916: 3-Cyclohexene-1-carboxaldehyde

Structure for CHEM008916: 3-Cyclohexene-1-carboxaldehyde