ContaminantDB: Showing structure for CHEM005701: 1-ETHYL-2-PYRROLECARBOXALDEHYDE

579338
  -OEChem-09042107203D

18 18  0     0  0  0  0  0  0999 V2000
   -2.6470    1.1956    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -0.0973   -0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    1.0376   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -0.0610   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -1.3840   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -1.3442    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.7115    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -2.1811    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.1229   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.6675   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    1.7395   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -1.6283   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.0970    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    2.5501    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.0113    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -1.6507    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -3.2483    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    2.0653   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  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  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
579338

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
10
9
3
8
7
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.15
16 0.15
17 0.15
18 0.06
2 0.05
3 0.26
4 -0.24
5 -0.3
6 -0.15
8 -0.15
9 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
5 2 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0008D70A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.4751

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17547011823431386457
21040471 1 18336834181378323980
23552449 1 17547005694481426092
2748010 2 18336555987767203031
29004967 10 17614568034071663363
5084963 1 18055934322463872844
54338 74 17543336611168126120

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
2.67
2.3
0.71
1.17
0.36
-0.01
-1.54
-0.33
-0.94
-0.11
0.21
-0.04
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.718

> <PUBCHEM_SHAPE_VOLUME>
102.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005701: 1-ETHYL-2-PYRROLECARBOXALDEHYDE

Structure for CHEM005701: 1-ETHYL-2-PYRROLECARBOXALDEHYDE