ContaminantDB: Showing structure for CHEM045735: 6-nitro-2-phenylphenol

160745
  -OEChem-10101916383D

25 26  0     0  0  0  0  0  0999 V2000
    0.5083    1.6654    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.4509   -0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9110    2.0883   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.8685   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2196   -0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -0.2088   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    0.3323    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -1.9753   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.0810    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -0.0138    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -0.0123   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -2.3885   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -1.4415    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172    0.3774    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    0.3790   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.5738   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -2.7285   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.1618    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -0.1592   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -3.4479   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    0.5293    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.5323   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.8786   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    1.8158    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
160745

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.52
4 0.91
7 0.08
8 -0.15
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 7 8 9 12 13 rings
6 6 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000273E900000001

> <PUBCHEM_MMFF94_ENERGY>
57.9695

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18115303376350291853
10980938 120 18411980234774834295
11031198 65 18407762525514039863
11471102 20 18410291376493388942
11543360 7 15625941001461191016
12119455 92 18260822709230498162
12236239 1 17703789193877070059
12346645 6 18341896260077625622
13140716 1 18265892639425143512
13581323 91 14923945643749978467
13583140 156 16516506932715658932
14251717 144 18341045242145879943
14289901 80 16370731443194845849
14897335 6 18341610438372582174
15219456 202 18040718026512699607
15279308 16 17822286847573421461
15309172 13 18408888459770090579
15342168 16 18335994167627849821
15375358 24 17894625929504564893
15653759 3 17022905640187211417
15775835 57 18273214201096487581
16945 1 18338517430659522406
17844478 74 17894918382364988629
1813 80 17555466024315239934
18186145 218 18342181067859098910
18219364 16 18335426806552760633
19049666 15 17605549934358515743
19422 9 17775002349984264183
200 152 18343858940468847343
20279233 1 17748829592423863667
204376 136 18336829800775302596
20645464 45 17458063764101934113
20645476 183 17774995800454309911
20645477 70 18338508621882162711
20715346 28 17822297859790589775
21499 59 18412824719818690759
21524375 3 18339358677387675918
21639500 275 18340195354138504357
2255824 54 18270401572906835246
22854114 111 18410294683491593239
22854114 59 18334017194291815875
231179 274 18186796972367657126
23402539 116 17917991681208302276
23402655 69 18270955752958498709
23493267 7 17458341927332084928
23557571 272 17022905618997186013
23559900 14 16588588578586587234
23598291 2 17917424260130681223
25 1 18410009940050012630
2748010 2 18266469878587500438
350125 39 17905335369895127505
474 4 18413389864521564344
57096353 35 17774709931557133213
63268167 104 18342453729594573067
633830 44 18201733859068739724
7364860 26 18270684152032726966
77492 1 17703785878125569671
81228 2 16754080248259294626
81539 233 18186803573764351322
8272917 22 18270404867562898015
9981440 41 16479623982781904120

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
7.17
1.83
0.99
1.31
0.43
0
-2.43
0
-1.97
0
1.15
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.499

> <PUBCHEM_SHAPE_VOLUME>
165.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045735: 6-nitro-2-phenylphenol

Structure for CHEM045735: 6-nitro-2-phenylphenol