ContaminantDB: Showing structure for CHEM016955: N-Acetyl-p-toluidine

7684
  -OEChem-10091912043D

22 22  0     0  0  0  0  0  0999 V2000
    2.6074   -1.4097   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    0.7144    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    0.4246    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -0.1542    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.4615   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.9019    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    1.1722   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -1.1913    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.4638   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.1840    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.5322    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    2.4999   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.7570    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    1.9887   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -2.2284   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    1.7053   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -1.4041    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387    0.3183    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -0.5476   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    1.1357   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   -0.1968    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.1789    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7684

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.57
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
16 0.37
2 -0.55
3 0.12
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 3 4 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>
00001E0400000001

> <PUBCHEM_MMFF94_ENERGY>
29.8409

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17560803246702054699
12032990 46 18408891754337158203
12932764 1 17203314603273501196
13024252 1 16008749113118678193
14144814 61 18410575063393983904
14325111 11 18410855417294715268
16945 1 18410575114912531269
193761 8 17689997839130673765
20201158 50 18411700997681832682
20510252 161 18272934877782731257
20528008 55 18343296002609017632
20645477 70 18340763737125835343
20871998 184 18201723997961088727
23402539 116 18201430390060099213
23463225 33 18408886204769815910
23552423 10 18260831561068281508
2748010 2 18194967335672631541
3248919 1 16950294983258037312
369184 2 18202280286224703977
7364860 26 18196092359602045404

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
6.24
1.39
0.6
2.3
0.04
0
-0.5
0
-0.14
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.315

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016955: N-Acetyl-p-toluidine

Structure for CHEM016955: N-Acetyl-p-toluidine