ContaminantDB: Showing structure for CHEM046329: 3,5-dimethyl-2-nitrophenol

220367
  -OEChem-10111915073D

21 21  0     0  0  0  0  0  0999 V2000
    0.5397    2.4155    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -1.0611   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6147    1.1339   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    0.0295   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0883   -1.2004    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -0.0095   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -1.2117    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    1.2156   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.2040   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -2.5071    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   -0.0218   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -2.1542    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    2.1400    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.6525   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.6519    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -3.3379    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -0.0403    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    0.8627   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -0.8975   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    3.1327    0.0009 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  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 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>
220367

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.14
12 0.14
13 0.15
14 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 10 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>
25

> <PUBCHEM_CONFORMER_ID>
00035CCF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.0228

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410577284045050147
10967382 1 18410855477371373479
11471102 20 18410288108487448453
12032990 46 18410864222030653463
12423570 1 8018918226599417601
12897270 3 18337953381115014383
14251717 144 18411693310064938911
14325111 11 18410855473313821989
161256 15 18196942062745855767
16945 1 18410575080684635719
193761 8 17689998938251995877
20201158 50 18335701603113964019
20588541 1 18334862705806690003
20645476 183 17751095788846762054
21040471 1 17978510067973800485
21501502 16 17978511936168438819
2334 1 17978510068105480911
23402655 69 18195509434610085037
23463225 33 18335980874508655818
23552423 10 18118973494233920695
23559900 14 18053680333067083284
241688 4 17905893574046765539
2748010 2 18121218950691905751
5084963 1 18202282476631644834
528886 8 18411132580076658235
53812653 166 18270396225608774136
63268167 104 18412265055794754361
66348 1 18410576158431315722

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.92
2.23
0.58
1.38
0.17
0
-0.04
0
-0.83
0
0.07
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.757

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046329: 3,5-dimethyl-2-nitrophenol

Structure for CHEM046329: 3,5-dimethyl-2-nitrophenol