ContaminantDB: Showing structure for CHEM020496: Benzaldehyde,3-hydroxy-4-methoxy-

12127
  -OEChem-10091914543D

19 19  0     0  0  0  0  0  0999 V2000
   -2.6440   -0.2180    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    2.2872    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.7636    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -0.1022   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    1.1548   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.1078   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -1.2543   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -1.1493   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.2169   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.5390    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.2440    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -2.2625   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -2.0598   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    1.2372   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -2.0852    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -2.0849   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.4427    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    2.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 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>
12127

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
4
1
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
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>
3

> <PUBCHEM_CONFORMER_ID>
00002F5F00000005

> <PUBCHEM_MMFF94_ENERGY>
34.9821

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18270684289165543335
10857977 72 18340476850415926394
11206711 2 18408321064362078989
12032990 46 18337958994637666411
12423570 1 13936201996882930141
12897270 3 18410570678047777807
12932764 1 17418081118916627958
13380535 21 18053676784320581588
13380535 76 18124026828379547933
14325111 11 18338797819410102500
16945 1 18410856568314198146
193761 8 17978229353090373607
20871998 184 18201719543879243886
20871998 22 18271540740056981799
21040471 1 17978509737071531556
21501502 16 18193835938223766426
23402539 116 18341321262551139142
23402655 69 18195789805658861861
23552423 10 18188778219354223966
2748010 2 18123755257412844606
369184 2 18060414707908975080
5084963 1 18272653454403260384

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.63
1.81
0.59
1.14
0.71
0
-1.9
0
-0.82
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.097

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020496: Benzaldehyde,3-hydroxy-4-methoxy-

Structure for CHEM020496: Benzaldehyde,3-hydroxy-4-methoxy-