ContaminantDB: Showing structure for CHEM015604: 3-Chloro-p-Toluidine

7255
  -OEChem-10091910563D

17 17  0     0  0  0  0  0  0999 V2000
   -1.9536    1.9690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.5206    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.6155   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    0.7361   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -1.5897   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.2123   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.0612    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.6475   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    2.1670    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -0.6979    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -0.6968   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -2.1535   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -0.1855   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    1.5003   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7255

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.15
11 0.15
12 0.15
16 0.4
17 0.4
2 -0.9
3 -0.14
4 0.18
5 -0.15
6 0.1
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 2 donor
6 3 4 5 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>
00001C5700000001

> <PUBCHEM_MMFF94_ENERGY>
31.0675

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410293635567163189
12423570 1 10828649839536959475
16945 1 18338517550797053542
18185500 45 18051410965754955647
193761 8 18194683670247119687
21040471 1 18194683670173104260
23402655 69 18268411483516075117
23552423 10 18261397689456114646
2748010 2 18339926991565170614
29004967 10 18262805193098892787
5084963 1 18202288047299134282

> <PUBCHEM_SHAPE_MULTIPOLES>
182.1
3.24
1.93
0.61
0.6
0.16
0
0.51
0
-0.87
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.925

> <PUBCHEM_SHAPE_VOLUME>
107.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015604: 3-Chloro-p-Toluidine

Structure for CHEM015604: 3-Chloro-p-Toluidine