ContaminantDB: Showing structure for CHEM020961: 3,5-dichlorosalicylic acid

9445
  -OEChem-10191922593D

16 16  0     0  0  0  0  0  0999 V2000
    2.0346    2.6948   -0.1128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -2.6683    0.1179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    2.1437   -0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -1.5420   -0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    0.4346    0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.2316    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    1.0299   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -1.3753    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    1.1477   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -1.2573    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    0.0042    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.3803    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.3660    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.0946   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    1.9059   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -1.6340   -0.5354 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>
9445

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
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 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
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>
000024E500000001

> <PUBCHEM_MMFF94_ENERGY>
31.5376

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265615566457588694
12423570 1 12795199237139404452
13380535 76 17907294708633085212
161256 15 18408888412430582820
16945 1 18410009940139624932
17990270 104 18409444778188661330
19021347 11 18194398029099261046
193761 8 18338233756717597988
20645477 70 18337100272378805639
20871998 184 17694494854294053118
21040471 1 17905891735895948384
2334 1 17833551571769936490
23552423 10 18410576218613663879
23559900 14 17548973361568179110
241688 4 18049159969368966032
2748010 2 18409163303153629551
63268167 104 18411422812692171545
7364860 26 18413389847731825264
81228 2 17617659852331859882

> <PUBCHEM_SHAPE_MULTIPOLES>
233.09
3.73
2.97
0.64
1.73
0.63
0
-1.12
-0.09
-2.29
0.1
0.03
-0.03
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.951

> <PUBCHEM_SHAPE_VOLUME>
136.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020961: 3,5-dichlorosalicylic acid

Structure for CHEM020961: 3,5-dichlorosalicylic acid