ContaminantDB: Showing structure for CHEM045296: 3-nitro[1,1'-biphenyl]-4-ol

13447
  -OEChem-10101916163D

25 26  0     0  0  0  0  0  0999 V2000
    3.6578    1.3956    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -2.5057   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0963   -1.0346   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -1.3204   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3857    0.4485   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.1281   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -0.5746   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    1.7811    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -0.2649   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    1.0678    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    2.0907    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.0279    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -0.0246   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.3366    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -0.3331   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -0.4893    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -1.6072   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    2.5908    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    3.1335    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.0876    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.0936   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -0.4582    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -0.4520   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -0.7296    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    2.3641    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  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>
13447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.08
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 -0.15
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 10 11 rings
6 6 12 13 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>
0000348700000001

> <PUBCHEM_MMFF94_ENERGY>
55.6668

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15791738498754616623
11471102 20 18409448115473111324
11796584 16 16588297238206934090
12032990 46 18334297547817890536
12236239 1 17775569766887997033
12553582 1 18340488846581902502
13296908 3 18040715870359852865
13581323 91 16343707642576669045
13705890 14 17676209073991152708
14144814 61 18131635603631346437
14251717 144 18411978078812092982
14576447 43 18057310893937003231
15219456 202 18113335336340895005
15375358 24 18040711506451664113
15375462 189 18060139855460715665
16945 1 18338799030163943364
1813 80 18129679499462699060
18186145 218 17531243937815607601
19049666 15 17895464831048881189
19422 9 18060421335064722303
200 152 18272645771160454845
20279233 1 17821727264737112651
204376 136 18122342647354943712
20645477 70 18409440380347924223
20871998 22 18127981814854908302
21501925 9 18411411787642952544
2255824 54 18270684284986581724
23557571 272 16950276317119491325
23559900 14 17095517375348433650
2748010 2 18265885874667484036
33824 294 18408321120439350658
474 4 17699837729043746128
573450 72 17132115741086903083
581208 293 18411977000922923320
6049 1 17749390382066900461
77492 1 17703794751533232485
83771 10 18412545379588321716

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
7.86
1.77
0.99
2.25
0.1
0
2.12
0
-2.34
0
1.22
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.243

> <PUBCHEM_SHAPE_VOLUME>
166.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045296: 3-nitro[1,1'-biphenyl]-4-ol

Structure for CHEM045296: 3-nitro[1,1'-biphenyl]-4-ol