ContaminantDB: Showing structure for CHEM044769: 4-amino-3-fluorophenol

2735919
  -OEChem-10101915583D

15 15  0     0  0  0  0  0  0999 V2000
   -1.6337    1.7975    0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    0.3792   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -0.8385   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.5278    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    0.8034   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -1.5543    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.0818    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    1.1083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -1.2496    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -2.5957    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    2.1494   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.0534    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -0.0941    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -1.8036    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.3460   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  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  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2735919

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
15 0.45
2 -0.53
3 -0.9
4 0.1
5 0.19
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 cation
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0029BF2F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.249

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8323876933095847118
16714656 1 18339364179198330742
16945 1 18338517542259872966
18185500 45 18122904488794982222
21040471 1 18194683665973069504
23402655 69 18268128904743351397
23552423 10 18189059707147349206
2748010 2 18267023864532458630
29004967 10 18262806279704467707
5084963 1 18202005455715348674

> <PUBCHEM_SHAPE_MULTIPOLES>
167.09
2.88
1.67
0.58
0.5
0.11
0
0.09
0
-0.42
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.077

> <PUBCHEM_SHAPE_VOLUME>
95

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044769: 4-amino-3-fluorophenol

Structure for CHEM044769: 4-amino-3-fluorophenol