ContaminantDB: Showing structure for CHEM016257: 4-Chloro-1,3-diaminobenzene

21209
  -OEChem-10091911243D

16 16  0     0  0  0  0  0  0999 V2000
   -2.8212    0.8630   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.9158    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.3054   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.8275   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.0382   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -1.0920   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.4910    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    1.2801    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.5447    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -2.1197   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    2.1099    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    2.5777    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.8651   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -1.7415   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.4584   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -1.2609   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21209

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
15 0.4
16 0.4
2 -0.9
3 -0.9
4 0.1
5 0.1
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 2 donor
1 3 cation
1 3 donor
6 4 5 6 7 8 9 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>
000052D900000001

> <PUBCHEM_MMFF94_ENERGY>
40.9392

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16660642904043204188
16945 1 18410856521069635844
18185500 45 18408039619576570618
193761 8 18122626329601654245
21040471 1 18410856521053831073
23235685 24 18340482266375156013
23402655 69 18050549769906578389
23552423 10 18116151249985986604
2748010 2 18267303316547911300
29004967 10 18188217489592926793
5084963 1 18200318860575901555

> <PUBCHEM_SHAPE_MULTIPOLES>
177.12
3.33
1.73
0.6
0.1
0.32
0
-0.25
0
-0.49
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.575

> <PUBCHEM_SHAPE_VOLUME>
103.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016257: 4-Chloro-1,3-diaminobenzene

Structure for CHEM016257: 4-Chloro-1,3-diaminobenzene