ContaminantDB: Showing structure for CHEM019405: Ethyl 2-methoxybenzoate

81784
  -OEChem-10091914083D

25 25  0     0  0  0  0  0  0999 V2000
    2.0977   -0.4052   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    1.8165   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    1.4931    0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.2878    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    0.4546   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -1.6808    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -0.1960   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    0.3717    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -2.3316    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -1.5890    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    0.1356   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -0.2736    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    2.4925   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -2.2877    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    0.3126   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -3.4161    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -0.2889   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.2239   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -2.0969    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    0.0788    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    0.1356    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -1.3631    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    2.3143    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    2.2529   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    3.5659   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81784

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
4
22
32
26
18
3
21
10
7
31
16
6
28
24
1
25
23
30
9
13
17
2
12
29
8
33
20
14
15
27
19
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.28
13 0.28
14 0.15
15 0.15
16 0.15
19 0.15
2 -0.36
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00013F780000000B

> <PUBCHEM_MMFF94_ENERGY>
41.8686

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342735256306427424
11206711 2 18411702088561165837
12032990 46 18192998346892869339
12524768 44 17981321506278845947
12716758 59 18341057298345816174
13024252 1 15140958478538396263
13380535 76 18266737978903779855
14614273 12 18187641341526609085
14897335 6 18192707847994216757
16945 1 18411139155708725895
1741750 31 18269274551918134641
193761 8 18121782729795989939
20201158 50 18202006559569799838
20510252 161 18343304759999894224
20645477 56 18410859815457511300
20711985 365 18337391642363618941
20871998 184 18272376411717105607
21501502 16 18267872850907944732
21524375 3 18117275857155470633
2334 1 17834960045896306583
23402539 116 18342448271050063695
23552423 10 17972318687785290830
23559900 14 18199750250900134414
23598291 2 17822301171584707534
241688 4 18194686088603591707
2748010 2 18122920723987645559
3071541 12 17331403073703145781
53812653 166 18270678654004868944
5706482 22 18337946775587175443
573450 72 18261099761023884026
6333449 129 18411980239196428165
81228 2 18336542836883388793

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.55
2.37
0.69
6
0.41
-0.01
0.24
0.14
-2.52
0.07
0.29
-0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.89

> <PUBCHEM_SHAPE_VOLUME>
144.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019405: Ethyl 2-methoxybenzoate

Structure for CHEM019405: Ethyl 2-methoxybenzoate