ContaminantDB: Showing structure for CHEM043345: ethyl 3-hydroxyphenylcarbamate

23548
  -OEChem-10101915013D

24 24  0     0  0  0  0  0  0999 V2000
   -2.8647    0.5446    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    1.5990    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.4874   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.5255   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.1204   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.0737   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -1.2381   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    0.6686    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.6433    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -0.6899    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.1230    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -0.2638    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    0.9135    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    2.1349   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -2.0328   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.5304   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -2.7009    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -1.0186    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.7502   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.7507    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196    0.4370    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    1.5607    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556    1.5612   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    1.1424    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  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 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23548

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.28
12 0.78
14 0.15
15 0.15
16 0.37
17 0.15
18 0.15
2 -0.53
24 0.45
3 -0.57
4 -0.55
5 0.12
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
1 4 donor
6 5 6 7 8 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>
13

> <PUBCHEM_CONFORMER_ID>
00005BFC00000001

> <PUBCHEM_MMFF94_ENERGY>
28.4233

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408037394725768429
11062470 55 18272369771903010663
11471102 20 18411698777088652220
12346645 6 18413671296896644798
12932764 1 17385712591363338926
13380535 76 18410575101964774147
14144814 61 18412547582954011017
14251717 144 18412824655399605423
14325111 11 18410856607264263938
14415576 193 18410014325248636252
14897335 6 18411980282156624607
15375358 24 18259705614101551547
15442244 35 18124880049228524920
15775835 57 18342459282976737334
17834072 33 18272928354159632743
18186145 218 18040149596012352999
20279233 1 17967540072838338403
20645477 70 18341049618886619655
212847 35 18201718418998907857
22485316 2 18409446986234244583
23048698 100 18271811198415795233
23402539 116 18130780145183568845
23402655 69 18343862208474684077
4047638 21 18334860506419281738
449060 50 18335140920813539357
449060 62 18412265042967861536
5104073 3 18409448098467309875
522135 26 18410575050335099535
69090 78 18411133637129489695
7364860 26 18342740672471203710
77779 3 18410576171843712235

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
8.92
1.51
0.59
9.6
0.18
0
-2.63
0
-1.14
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.879

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043345: ethyl 3-hydroxyphenylcarbamate

Structure for CHEM043345: ethyl 3-hydroxyphenylcarbamate