ContaminantDB: Showing structure for CHEM013134: 4-Hydrazinobenzoic acid

12089
  -OEChem-10091910313D

19 19  0     0  0  0  0  0  0999 V2000
   -3.1765   -1.0186    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    1.2537    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.3999   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.6605    0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.2552   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.0303   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.0175   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -1.3852   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    1.1603   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.2425    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.1791    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    1.9200   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -2.3824   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    2.1604   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -2.1488    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -1.3371   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    0.4693   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    0.7091    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.9073    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12089

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.51
4 -0.71
5 0.1
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 1 2 11 anion
6 5 6 7 8 9 10 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>
00002F3900000001

> <PUBCHEM_MMFF94_ENERGY>
37.5509

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.033

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407761421717909580
10857977 72 18410004451155629091
11062470 55 18411136922304541992
12032990 46 18411427210675612790
12932764 1 16486962982051695319
14325111 11 18410856551192286284
16945 1 18335709342238667647
193761 8 17617941773747701334
21040471 1 18338237171047442479
23235685 24 18410851053681652644
23402655 69 18196920103527845405
23463225 33 18334292024927966706
23552423 10 18261117326870509511
2748010 2 18122344845955608486
5084963 1 18342741857565231115
528886 8 18411131411977370515
53812653 166 18341609304543225912

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
5.21
1.41
0.59
1.14
0.1
0
-0.74
-0.2
-0.25
0
0.01
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.058

> <PUBCHEM_SHAPE_VOLUME>
115.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013134: 4-Hydrazinobenzoic acid

Structure for CHEM013134: 4-Hydrazinobenzoic acid