ContaminantDB: Showing structure for CHEM020960: 3-bromo-5-chlorosalicylic acid

3649920
  -OEChem-10091915463D

16 16  0     0  0  0  0  0  0999 V2000
    2.2379    2.7324   -0.1141 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.7909    0.1161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    2.1690   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.4342   -0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    0.5573    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.2107    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    1.0223   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.3899    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    1.0763   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -1.3359    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -0.1028    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -0.2929    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -2.3592    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.0649   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.9726   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -1.4815   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3649920

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.18
11 -0.15
12 0.63
13 0.15
14 0.15
15 0.45
16 0.5
2 -0.18
3 -0.53
4 -0.65
5 -0.57
6 0.09
7 0.08
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0037B18000000001

> <PUBCHEM_MMFF94_ENERGY>
31.9605

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337673147631713758
12423570 1 12252717371036670040
13380535 76 17979634868579973012
161256 15 18408888403845922972
16945 1 18410009927259991308
17990270 104 18409444765303739954
193761 8 18338233748143494148
20645477 70 18337100259493858271
20871998 184 17622437247344862526
21040471 1 17905891727311269056
2334 1 17905610256734838858
23552423 10 18410576210013160287
23559900 14 17476914655102118470
241688 4 17977102362446116720
2748010 2 17975987771235740830
3071541 236 17328285352748180632
528886 8 18050564337591081376
7364860 26 18413109459392402980
81228 2 17473543551864736114

> <PUBCHEM_SHAPE_MULTIPOLES>
237.16
3.8
3.13
0.65
1.97
0.76
0
-0.59
-0.04
-2.74
0.01
0.02
0
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.494

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020960: 3-bromo-5-chlorosalicylic acid

Structure for CHEM020960: 3-bromo-5-chlorosalicylic acid