ContaminantDB: Showing structure for CHEM044306: (4-chlorophenyl)hydrazine

70624
  -OEChem-10101915403D

16 16  0     0  0  0  0  0  0999 V2000
    3.4610   -0.3167    0.0504 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    0.4378   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.6027    0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    0.2581   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -1.0286   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.1891    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -1.2063   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.0975    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    2.3747    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.9155   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    2.0624    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -2.2146   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.3837   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -0.3863   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -0.6529    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70624

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.15
11 0.15
12 0.15
13 0.15
14 0.4
15 0.36
16 0.36
2 -0.51
3 -0.71
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
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>
000113E000000001

> <PUBCHEM_MMFF94_ENERGY>
27.1545

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342740719166905886
10857977 72 18410846659740185569
11062470 55 11963389647910117199
12032990 46 18411426094026320342
14325111 11 18410573993857599180
15310529 11 16660635233416067446
16945 1 18412822477982736830
193761 8 17690279734761017334
21040471 1 18194964269029221084
21293036 1 18335990830522228100
23235685 24 18411695482964754700
23402655 69 18123732190046059045
23552423 10 17972887955894275198
2748010 2 18122343742344218214
29004967 10 18409451362378541033
5084963 1 18411136943700237808

> <PUBCHEM_SHAPE_MULTIPOLES>
177.12
4.32
1.35
0.61
0.25
0.15
0
-0.76
-0.18
-0.06
0.01
-0.06
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.349

> <PUBCHEM_SHAPE_VOLUME>
105.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044306: (4-chlorophenyl)hydrazine

Structure for CHEM044306: (4-chlorophenyl)hydrazine