ContaminantDB: Showing structure for CHEM012972: Butanamide, 3-oxo-

80077
  -OEChem-10091910283D

14 13  0     0  0  0  0  0  0999 V2000
    1.1483    1.1223    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    1.0274   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.8115    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.7358   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.0466    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -0.0697   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -0.5792   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -0.8731   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.7242    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.0882    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.7405   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -1.5288    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -0.4680    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -1.7168    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80077

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
35
5
22
30
14
25
6
2
26
19
24
4
27
13
17
31
29
9
32
34
3
8
21
10
28
23
20
7
16
11
33
15
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
13 0.37
14 0.37
2 -0.57
3 -0.8
4 0.12
5 0.45
6 0.57
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000138CD00000001

> <PUBCHEM_MMFF94_ENERGY>
7.1414

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18187369821941211926
20096714 4 18059570342807691840
21040471 1 17897432892216531909
24536 1 17822559599070581788
29004967 10 18202568350024267986
5460574 1 9295289434855239806

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
3.17
1.06
0.76
0.62
0.16
0.01
-0.44
0.12
-0.06
0.04
-0.13
0.02
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.645

> <PUBCHEM_SHAPE_VOLUME>
80.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012972: Butanamide, 3-oxo-

Structure for CHEM012972: Butanamide, 3-oxo-