Showing structure for FDB010544 (2-Methoxybenzoic acid)

11370
  -OEChem-09042104453D

19 19  0     0  0  0  0  0  0999 V2000
   -0.3142   -1.8778   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.8548   -0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.1254    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.3837    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -0.5399   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    1.7489    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -0.0984   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    2.1904    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    1.2668    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -0.0556    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -2.7476   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    2.4925    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.7551   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    3.2532    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.6118    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.5904   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -2.6781    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -3.7717   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.5507   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  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
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11370

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
1
6
3
9
5
4
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.5
2 -0.65
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002C6A00000007

> <PUBCHEM_MMFF94_ENERGY>
40.7068

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17907011777256149533
12423570 1 11381908555753210338
161256 15 17619632822641854829
16945 1 18338795722922944537
18185500 45 18264771149948625006
193761 8 17979071918542356985
20871998 184 18201441436241490662
21040471 1 18339921511276513104
23552423 10 17690846657585717221
241688 4 15960336142641609337
2748010 2 18265900155111664917
5084963 1 17986668156314899456
66348 1 18267862967971581023

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3
2.7
0.63
1.55
1.16
0
-0.15
0.09
-1.4
0.03
0.06
-0.01
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.529

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI