ContaminantDB: Showing structure for CHEM060340: 5-(Methylthio)thiophene-2-carboxamide

2740419
  -OEChem-09192607233D

17 17  0     0  0  0  0  0  0999 V2000
    0.1578    1.2002    0.1485 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.6871    0.4976 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    1.3565   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -0.8747   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -0.0930    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    0.1194    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.3200    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -1.1970    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    0.1992   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -0.0777   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -2.2727    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -2.0412    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.2233   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806   -1.1676   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    0.2502   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.8460   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.7046   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2740419

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
11
17
13
16
18
3
15
7
20
4
5
12
19
6
2
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.23
11 0.15
12 0.15
16 0.37
17 0.37
2 -0.29
3 -0.57
4 -0.8
5 -0.05
6 0.1
7 -0.15
8 -0.15
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 3 acceptor
1 4 donor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0029D0C300000001

> <PUBCHEM_MMFF94_ENERGY>
13.2485

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 14779262012420625970
11062470 55 12685085994917178367
12032990 46 18341900726680063610
12897270 3 18342173341133870400
12932764 1 17703777133202870475
14325111 11 18410570691096242488
14390081 3 18411975858224258801
14993402 34 17895194436929357076
16945 1 18335135435813131347
18186145 218 18273497857948505976
20201158 50 17989215828510904990
20645476 183 17822302331157701422
20653085 51 18337680801216196320
21040471 1 18409722984668717122
21293036 1 18411140264042137052
23235685 24 18335414673312347208
23402539 116 18342167857056739116
23402655 69 18196071284835600661
23552423 10 18117555119934010139
3248919 1 17167861958752836354
5084963 1 18200875183568735073

> <PUBCHEM_SHAPE_MULTIPOLES>
202.64
5.68
1.37
0.77
1.31
0.01
0.05
-0.57
1.21
-0.38
-0.07
0.49
0
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.929

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060340: 5-(Methylthio)thiophene-2-carboxamide

Structure for CHEM060340: 5-(Methylthio)thiophene-2-carboxamide