ContaminantDB: Showing structure for CHEM009497: Tetraethylurea

14465
  -OEChem-10091913023D

32 31  0     0  0  0  0  0  0999 V2000
   -0.0001    0.0000    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -0.2865    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    0.2865    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.0213    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.9110   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.0210    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.9108   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.4108    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -2.4216   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -1.4107    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.4213   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.7353    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -0.0298    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.5212   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -0.8355   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.7356    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    0.0302    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.5210   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    0.8352   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    2.1707    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    1.5083   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.6298    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -2.8088   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.7548   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -2.8786   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.1704    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -1.5082   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.6295    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    2.8086   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    2.7548   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    2.8782   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14465

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.66
3 -0.66
4 0.69
5 0.3
6 0.3
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <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>
0000388100000001

> <PUBCHEM_MMFF94_ENERGY>
35.0706

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17986394378294175207
10353120 184 17386567942827292188
10857977 72 13407082534822165385
12138202 97 16917060083718541989
12423570 1 18410856538164953198
14577589 140 18270115708494192234
15310529 11 18192726741518285745
15852999 172 17418097581046258591
16945 1 15697709329161394848
20082192 1 17827326042096223831
20645476 183 18269851933072330031
20711978 78 17678191583618716934
20711985 344 17414450685993003967
207724 885 18336539439215941983
21922407 69 18049159174457131295
22344851 262 18409727387331903400
23211744 25 17263012848949158024
23419403 2 15895838833854283667
23552423 10 18194677292231254334
23598291 2 18337675316505958374
5084963 1 18410577279845054585
68250623 7 18043269005126693315
6992083 37 18410567366680785669

> <PUBCHEM_SHAPE_MULTIPOLES>
231.12
3.9
2.15
1.48
0
0
-0.17
0
-0.62
0
1.22
0
0
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.988

> <PUBCHEM_SHAPE_VOLUME>
147.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009497: Tetraethylurea

Structure for CHEM009497: Tetraethylurea