ContaminantDB: Showing structure for CHEM044664: methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

596903
  -OEChem-10101915553D

21 21  0     0  0  0  0  0  0999 V2000
   -0.3162   -1.6781    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -0.7339   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    1.5260    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -2.3388    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.0290   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.7871   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0125   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096    0.0223   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -1.3325    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    2.2722   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.3625    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.4822   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.7282   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    2.6396   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    2.6399    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -2.1698   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.0701    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -1.4451   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    0.0718   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
596903

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.08
10 0.18
11 0.81
12 0.54
13 0.28
17 0.4
18 0.4
2 -0.43
3 -0.57
4 -0.88
5 -0.56
6 -0.18
7 -0.05
8 0.02
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00091BA700000001

> <PUBCHEM_MMFF94_ENERGY>
21.0072

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410013255701403128
10967382 1 18410574019521758502
10980938 120 18410856551229339490
11471102 20 18410569583353382791
11806522 49 18338514248368097199
12032990 46 18411143510863592846
12423570 1 12114334891007413226
12932764 1 17346021325523024601
13140716 1 17978512258290875937
13380535 76 18335701688844699866
14251717 144 18410290337201039087
14325111 11 18410575050361427777
14576447 43 18057025012635473111
14993402 34 18337955691918364844
15219456 202 18335135337287313933
15536298 74 18343302526970431750
15775835 57 18273217521164398431
16945 1 18338517555102472903
19021347 11 18410009953061625458
193761 8 17978510832551806212
20201158 50 18335140925113742467
20588541 1 18335140933439861346
20645477 70 18339918208911263255
21501502 16 18267586805822079264
21501925 9 18337096870168374418
2334 1 18410855417273473351
23402539 116 18342448291970739302
23402655 69 18341040844864195253
23463225 33 18337670815290580386
23526114 1 18338796702286082479
23552423 10 18190182282459178986
2748010 2 18338234843143500207
528886 8 18339356474185140456
53812653 166 18270678778785572488
63268167 104 18341050731177212537
7364860 26 18270681965994554574

> <PUBCHEM_SHAPE_MULTIPOLES>
249.68
5.87
2.13
0.6
2.61
0.18
0
-0.26
0
-0.85
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.109

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044664: methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

Structure for CHEM044664: methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate