ContaminantDB: Showing structure for CHEM010415: Benzoic acid, 4-formyl-, methyl ester

15294
  -OEChem-09292116093D

20 20  0     0  0  0  0  0  0999 V2000
    2.8325    0.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -1.5146    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -0.4053   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.1645   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    0.2779    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    1.1388   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.2467   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    1.3600    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.0255    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.3952    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    0.6853   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    2.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.2700   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    2.3812    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.8835    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    1.5606    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    0.1662   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    0.1664    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    1.6990   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.63
11 0.42
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.06
2 -0.57
3 -0.57
4 0.09
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
00003BBE00000001

> <PUBCHEM_MMFF94_ENERGY>
32.6634

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411984646064826503
11062470 55 18411419518251834197
11401426 45 18410005542494137973
12032990 46 18409736136238495867
12932764 1 16845277320300622000
13380535 76 18410012152285548978
14325111 11 18410855417284159265
14897335 6 18411134753625619406
14993402 34 18202278126204242517
15775835 57 18342740723424871946
16945 1 18410855481618952453
17846911 113 18412257350607679032
18186145 218 18337957770576956669
193761 8 17690279730518791045
20201158 50 18411420622221862186
20510252 161 18272090444236362353
20528008 55 18413103978692451448
20645477 70 18339920403301999791
21293036 1 18409728469542342629
23235685 24 18411131446252777677
23402539 116 18343574144743860877
23402655 69 18342167839834743493
23463225 33 18337390439683111662
23552423 10 18261957340974827426
2748010 2 18193556662206897565
369184 2 18410291384909146186
449060 62 18413674612558591112
528886 8 18411695512802789554
537710 114 18409736183066625716
53812653 166 18271520996176490816
7364860 26 18270117912413931678

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.66
1.39
0.59
0.76
0.11
0
-0.62
0
0.24
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.08

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010415: Benzoic acid, 4-formyl-, methyl ester

Structure for CHEM010415: Benzoic acid, 4-formyl-, methyl ester