ECMDB: Showing structure for #

46173136
  -OEChem-10091900423D

11 10  0     0  0  0  0  0  0999 V2000
   -2.1082   -0.4583    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    0.5501    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -1.9552   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.4657   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    0.5692    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.4156    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    0.1996    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46173136

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.4
11 0.5
2 -0.57
3 -0.9
4 -0.14
5 -0.05
6 0.71
7 0.15
8 0.15
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02C08BD000000001

> <PUBCHEM_MMFF94_ENERGY>
11.4182

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295291638125911843
16714656 1 18343304807302530478
20096714 4 18194684769853368216
21040471 1 18410573985357276898
24536 1 18126834998119541870
29004967 10 18334584576445927411
5460574 1 9223236242916145090

> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
2.46
1.13
0.57
0.21
0.18
0
0.05
0
-0.03
0
0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.397

> <PUBCHEM_SHAPE_VOLUME>
66.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xaddf7390>