ContaminantDB: Showing structure for CHEM046356: 3,4-dimethyl-2-nitrophenol

13571454
  -OEChem-10111915083D

21 21  0     0  0  0  0  0  0999 V2000
   -1.6467   -2.0809    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    1.9772    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8292    0.0489   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.7247   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6705    0.7657   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    0.0928   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.0439   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -1.3017   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -1.3507   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    2.2629    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -2.0234   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    0.8406    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.6612   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    2.6602    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.7091    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -3.1096    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    1.4592    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.1573    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    1.4606   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -3.0276    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
13571454

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.14
11 -0.15
12 0.14
13 0.15
17 0.15
2 -0.52
21 0.45
3 -0.52
4 0.91
5 -0.14
6 -0.14
7 0.13
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
13

> <PUBCHEM_CONFORMER_ID>
00CF157E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0339

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575097558556292
11206711 2 18265897049860846814
12423570 1 16237277386244811222
12524768 44 18341336578483566294
13380535 76 18410851075130433678
16945 1 18410574015237321222
193761 8 17617941769384337632
21040471 1 18410856516932833158
22802520 49 18129403547935490558
2334 1 17762338415246453005
23463225 33 18334851706585284210
23552423 10 18119252753060013748
23559900 14 18271816688502214748
241688 4 17978513035600848160
2748010 2 18193840340491216469
5084963 1 17770493145107905258
528886 8 18411132558802223330
53812653 166 18271240625053815528
66348 1 18410853299833516908

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.45
2.45
0.58
0.29
0.01
0
0.58
0
-0.3
0
0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.952

> <PUBCHEM_SHAPE_VOLUME>
127.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046356: 3,4-dimethyl-2-nitrophenol

Structure for CHEM046356: 3,4-dimethyl-2-nitrophenol