ContaminantDB: Showing structure for CHEM065112: Ethyl oxanilate

73826
  -OEChem-10061907423D

25 25  0     0  0  0  0  0  0999 V2000
    2.6126   -0.4125   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.9840   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.4558    1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -0.0971    0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.1977    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -1.3156    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.8192   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.4163    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.7185   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -0.7569   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -0.3992   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.9374   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.6979    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -2.0175   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -2.1157    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    1.7114   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -0.8789    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    0.0622   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -0.9259    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -2.2866    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    1.5097   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.4777   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548   -2.3106   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -2.8414   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.8693   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73826

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.28
11 -0.15
12 0.63
13 0.72
15 0.15
16 0.15
17 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.57
4 -0.55
5 0.12
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001206200000001

> <PUBCHEM_MMFF94_ENERGY>
29.6051

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17676494938424446604
10751810 167 17167583782369037619
10922523 26 18409163350614560663
11543360 7 12973885948520742393
12032990 46 18408887343031003899
12186901 62 17531242834219989967
12932764 1 17632014276911193781
13296908 3 18409445916344211336
13571099 22 18412263960335468121
14144814 61 17895181230084406393
14252887 29 18411698820402322464
15219456 202 18412259570868329145
17041 50 18113896069869853645
17804303 29 18260551130106266397
17834072 8 18335134255187618621
17834074 16 18409166606062997618
17870717 6 18263093136180560262
18186145 218 18259978271584282369
1986462 14 18186519904117212367
200 152 17703784817294930479
20279233 1 18410570729613713746
20325693 3 17313110726559325943
20374829 77 18334574599448096514
20645477 70 18272085002649792302
20671657 53 18272377438514703088
20871999 31 17967540042900057444
2215653 11 18411976928014020239
22169311 21 18270674380612519211
22485316 2 18408039606992485442
22943178 12 18337665420806310577
23402539 116 18059849550838495829
23403322 49 18338239258607731478
23557571 272 17894622678162152828
23559900 14 18409444787248068192
7364860 26 18119534477266835652
9709674 26 18190461751881588323

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
8.67
1.79
0.86
2.88
0.09
-0.02
3.99
1.11
0.94
0.1
0.15
-0.02
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.294

> <PUBCHEM_SHAPE_VOLUME>
151.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065112: Ethyl oxanilate

Structure for CHEM065112: Ethyl oxanilate