ContaminantDB: Showing structure for CHEM016027: 4-Amino-2-nitrophenol

3417419
  -OEChem-09292106583D

17 17  0     0  0  0  0  0  0999 V2000
    1.3844   -2.0314   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    2.0152   -0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7812    0.0052    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.7665   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0411    1.3401   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.1948    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    0.4910    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.0351    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -1.1895    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -0.8933   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.7336   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    2.1179    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -1.3295   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.8102   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    2.3439    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -2.9509   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
3417419

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.45
2 -0.52
3 -0.52
4 0.91
5 -0.9
6 0.13
7 0.1
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0034254B00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5462

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12318084462668577555
13380535 76 18410288090933273063
14325111 11 18410574032470223744
16945 1 18410575076141800551
193761 8 18410856572767810759
19973954 147 18266179620012123396
21040471 1 18410855481708493315
23552423 10 18335139838297183854
23559900 14 18343313561585330580
241688 4 16827845383986969035
2748010 2 18266459991124112868
369184 2 18199188575486220641
5084963 1 18058171798350609994
528886 8 18411132507019983681

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
3.51
2.04
0.57
0.02
0.29
0
-1.22
0
-0.22
0
0.05
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.667

> <PUBCHEM_SHAPE_VOLUME>
111.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016027: 4-Amino-2-nitrophenol

Structure for CHEM016027: 4-Amino-2-nitrophenol