ContaminantDB: Showing structure for CHEM061306: N-(3-cyano-2-thienyl)acetamide

676450
  -OEChem-09192622383D

17 17  0     0  0  0  0  0  0999 V2000
   -0.1917   -1.8902   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -0.8854    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    0.6096   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    2.4979    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.2035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    0.0850   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    0.2520   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -2.2390   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    1.4532   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.4149    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    1.6059    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.1111    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -3.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    2.0090    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    1.1294   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    2.1017   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  3  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676450

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.06
11 0.54
12 0.37
13 0.15
14 0.15
2 -0.57
3 -0.49
4 -0.56
5 0.1
6 0.02
7 -0.15
8 0.57
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000A526200000001

> <PUBCHEM_MMFF94_ENERGY>
19.7009

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335417924914093045
12932764 1 17531243899208218779
13380535 76 18266173018926944850
13380536 305 18411426076856877302
14325111 11 18410855486130191073
14648413 74 18336830788470165777
16945 1 18338797801718764263
17990270 104 18339360747467083979
193761 8 18266741470797126566
19973954 147 18410857620797612945
20645477 70 18412539886958452071
20711985 344 16974225591690986190
21040471 1 18266741466369822758
21524375 3 18266735981754724992
23552423 10 18411416185605197303
2748010 2 18337115669155520999
7364860 26 18341895160513003420
81228 2 17115508996338514730

> <PUBCHEM_SHAPE_MULTIPOLES>
214.39
4.51
2.52
0.6
3.78
0.51
0
1.45
0
-1.71
0
-0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.46

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061306: N-(3-cyano-2-thienyl)acetamide

Structure for CHEM061306: N-(3-cyano-2-thienyl)acetamide