ContaminantDB: Showing structure for CHEM045121: 3',4'-dichloro-5-fluorobiphenyl-2-amine

11572419
  -OEChem-10101916103D

24 25  0     0  0  0  0  0  0999 V2000
   -3.5309    0.4636   -2.2472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    0.2525    0.6746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    2.1651    0.0825 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -2.5198   -0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -0.0878    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -0.0034    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626   -1.3131   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    1.0870    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.1691   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.0945    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -1.3634   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.0368    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    0.2503   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1884   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.0133    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    0.1591    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.0518    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.2398   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -0.2294    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.3110   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -0.0864    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -0.2269   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -2.5234   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -3.3945   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  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  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11572419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.15
12 0.19
13 0.18
14 -0.15
15 -0.15
16 0.18
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
3 -0.19
4 -0.9
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 cation
1 4 donor
6 5 7 8 11 12 14 rings
6 6 9 10 13 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>
1

> <PUBCHEM_CONFORMER_ID>
00B094C300000001

> <PUBCHEM_MMFF94_ENERGY>
55.8408

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 17967811634930523900
10646746 165 16805314462113973421
11132069 177 17385731317916374985
11471102 20 18411705365779454912
11543360 7 18340186566994028933
11725454 13 17389622510509505412
12119455 92 18261102002616906584
12236239 1 17489308568321113266
12403259 415 17822010895550198036
13538477 17 16989120942168880959
13581323 91 15357697496007533217
13583140 156 16951666138803949712
13760787 19 17917993884716351335
15219456 202 18113053822419256893
15309172 13 18409733979974931330
15342168 16 18265342887421569020
15375358 24 17894343380511847093
15669948 3 16487253257864749477
15775835 57 18060423538050726600
16752209 62 16056034624557702457
16945 1 18339927017757045354
1813 80 17556599655516331486
18175812 5 17967822668796303210
18186145 218 18342176678576524294
19049666 15 17677891214912046603
19422 9 17489587852801355638
19862831 5 17561081405948318597
200 152 18201717319239054659
20279233 1 17822015302123307731
204376 136 18338519763179854272
20510252 161 16950281776476650221
20645476 183 17561082531831007181
20645477 56 17748829639526085545
20645477 70 18337392647502302958
20871999 31 15697711618753834829
21065201 7 16515686615267946867
21499 59 18342175622019896020
21639500 275 18341889723163781344
22112679 90 16988841653056243673
22854114 59 18334019410162767729
23048698 100 18059864943241421609
23402539 116 16200425866966097156
23402655 69 18059858333207962881
23557571 272 17167868521710823647
23559900 14 16878219750106241234
23598291 2 17775282733770132941
23728640 28 15021338867410252043
25 1 18412265051610465714
2748010 2 18266191693666456274
3268164 11 16805316709067827407
474 4 17773586316547116304
57096353 35 17560794476384371132
633830 44 18130521785346298828
69090 78 18113621205254019491
77492 1 17561083583549374682
8272917 22 18128830646474246227

> <PUBCHEM_SHAPE_MULTIPOLES>
320.76
8.05
1.52
1.41
2
0.26
-0.31
-1.84
-0.19
-1.83
-0.18
1.83
-0.13
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.981

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045121: 3',4'-dichloro-5-fluorobiphenyl-2-amine

Structure for CHEM045121: 3',4'-dichloro-5-fluorobiphenyl-2-amine