ContaminantDB: Showing structure for CHEM016502: 2-Tolunitrile

10721
  -OEChem-10091911373D

16 16  0     0  0  0  0  0  0999 V2000
    3.0349    0.5727    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -0.9507   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.3108   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -2.2013    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.0803    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    1.3417    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -2.0404    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -2.2473    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -3.0999   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -2.2469   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    2.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -0.0092    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    2.2341    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10721

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.15
14 0.15
15 0.15
16 0.15
2 -0.14
3 0.07
4 -0.15
5 0.14
6 -0.15
7 -0.15
8 -0.15
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000029E100000001

> <PUBCHEM_MMFF94_ENERGY>
18.5681

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16744502982659373461
13024252 1 13551459389111035820
14325111 11 18410573981231231588
16714656 1 18338236071530598380
16945 1 18410575093458845765
193761 8 18050568430752741701
20645464 45 17916575574708977584
20871998 184 17983865759074462774
21040471 1 18410573950791836196
23235685 24 18409162212474815213
23402655 69 18267847412703069453
23552423 10 18263085409555272494
2748010 2 18193279589840521661
369184 2 18201435917308592392
5084963 1 18130790121796413912

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.12
1.9
0.61
1.24
0.75
0
-0.85
0
0.04
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.944

> <PUBCHEM_SHAPE_VOLUME>
101.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016502: 2-Tolunitrile

Structure for CHEM016502: 2-Tolunitrile