ContaminantDB: Showing structure for CHEM043083: 2,4-Thiophenedicarbonitrile, 5-amino-3-methyl-

819555
  -OEChem-10101914543D

16 16  0     0  0  0  0  0  0999 V2000
    0.6996    1.8353    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -1.3905   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    0.2330   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.1721    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097   -2.7081    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -2.5398   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -2.4462    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    1.8717   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    3.1672   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  3  0  0  0  0
  4 11  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
819555

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.54
11 0.54
15 0.4
16 0.4
2 -0.88
3 -0.56
4 -0.56
5 -0.18
6 0.02
7 0.12
8 0.06
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor
5 1 5 6 7 8 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>
2

> <PUBCHEM_CONFORMER_ID>
000C816300000001

> <PUBCHEM_MMFF94_ENERGY>
9.7621

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340209720899269331
11206711 2 18408603660404323197
12032990 46 18337959007469820779
12138202 97 18043236951775265893
12423570 1 8467700741942171246
13380535 21 18125169237929627691
13380535 76 18194957435825794087
14325111 11 18410855417753449792
14614273 12 18188202083576748373
16945 1 18410575119028280423
193761 8 18050568439216309603
20871998 184 18273214183742564772
21040471 1 18050568443426919841
21501502 16 18193552268444940483
23402539 116 18341601651149017790
23463225 33 18262516983993231018
23552423 10 18189341164933563238
23559900 14 18200030613591124206
2748010 2 18268433425554495542
43471831 8 18262796268521303394
5084963 1 18202285839707030208
6333449 129 18341328886065257261
68250623 7 18192148192143873322

> <PUBCHEM_SHAPE_MULTIPOLES>
215.28
4.31
2.19
0.6
1.51
0.36
0
-1.16
0
-0.86
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.687

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043083: 2,4-Thiophenedicarbonitrile, 5-amino-3-methyl-

Structure for CHEM043083: 2,4-Thiophenedicarbonitrile, 5-amino-3-methyl-