ContaminantDB: Showing structure for CHEM060400: 4-Bromo-2-[(4-fluoroanilino)methyl]phenol

2807164
  -OEChem-09192608403D

28 29  0     0  0  0  0  0  0999 V2000
    4.8354    2.6648    0.0175 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    0.2945    0.1365 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -2.5682   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -0.0031   -0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.2204    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.2055    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    0.0700   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -1.3816   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    1.0008    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -1.3513   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.0615    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    0.2824   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    1.0312    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -0.1448   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    0.0132    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738    0.3571   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    0.2225    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.1503    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    0.5781    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    0.0904   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.9174    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -2.2639   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.2264    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.3902   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.1385   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.0915    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    0.5201   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -2.4141   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2807164

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
8
11
13
6
12
5
20
19
3
7
4
22
14
15
16
10
18
9
2
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.11
14 -0.15
15 -0.15
16 -0.15
17 0.19
2 -0.19
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
4 -0.87
5 0.51
6 -0.14
7 0.1
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 13 14 rings
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002AD57C00000001

> <PUBCHEM_MMFF94_ENERGY>
51.4455

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17917993871551855187
11287383 113 18334015016363673235
11471102 20 18412265030283309426
11796584 16 13614526259710751644
12107183 9 17337042499070356483
12236239 1 17561083592144551627
12616971 3 18130497574430963694
12616999 72 16630533929457814668
12730499 353 18334020496953205954
13081056 2 18187081749979312540
13167823 11 17989203737829962991
13631057 29 17912633898448719767
13760787 19 17917988404042773679
13760787 5 18131069324735411909
13836976 161 18131351899756754086
13955234 65 18335979788367525954
14386348 63 17894354358590634867
14528608 73 18342739649699086740
15342168 16 18263084490917808556
15375358 24 17894911832254999579
15961568 22 16878231964924933356
17349148 13 12612752419208046049
17834072 33 18201436999793292839
17844677 252 18410297969395139693
18186145 218 18412829096954731262
200 152 18201717319217955787
20279233 1 17821733814441160179
204376 136 18337672026729755738
20612939 158 18343306968272460444
20645477 56 17967812777344052780
20645477 70 18340205189687926518
21065201 7 16370725894128851994
23048698 100 18131071519584987147
23402655 69 18202281442050863700
23532345 1 18410293614350587824
23557571 272 16950564333283680583
23559900 14 16878223039624065058
29717793 49 17418099784580836932
300161 21 17489298689880625145
3004659 81 16702032937577188900
3060560 45 18412546496907852350
3545911 37 18259988184115437924
4047638 21 18259984890450508976
42630746 31 18342175570907517386
449060 50 18334575767293916853
474 4 18340206414017304568
522135 26 18201719535600512778
5281201 14 18335985259870660516
542803 24 17775287162145061497
543368 44 17774720990671250089
621550 34 18113894944509015078
633830 44 18272378533330553831
8272917 22 18200597999085316950
90127 26 18261397706741452953

> <PUBCHEM_SHAPE_MULTIPOLES>
337.67
12.34
1.82
1.04
6.97
0
-0.07
-4.5
-0.76
-3.79
-0.06
1.04
-0.08
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.842

> <PUBCHEM_SHAPE_VOLUME>
194.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060400: 4-Bromo-2-[(4-fluoroanilino)methyl]phenol

Structure for CHEM060400: 4-Bromo-2-[(4-fluoroanilino)methyl]phenol