ContaminantDB: Showing structure for CHEM018882: Ethopabate

6034
  -OEChem-10091913443D

32 32  0     0  0  0  0  0  0999 V2000
   -0.9226    1.7212   -0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.4985    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    0.3146   -0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    1.2048   -0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.0051    0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    0.4895   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.6409   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.8836    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    0.3682   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.8927    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798   -2.0141    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    2.7185    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.5362   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    3.6873    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    0.0062    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -0.5388    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.5004    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    1.2760   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.7947    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -2.9962    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    2.2678    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    3.2528    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -1.9509    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    4.4749    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    4.1498   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    3.1638    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.9918    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.2708    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.2905   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553   -1.6671   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687   -0.5560    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   -2.3181    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6034

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
10
11
2
12
5
14
7
8
9
15
17
13
6
4
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 0.63
15 0.57
16 0.06
17 0.28
18 0.15
19 0.15
2 -0.43
20 0.15
23 0.37
3 -0.57
4 -0.57
5 -0.55
6 0.08
7 0.09
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000179200000001

> <PUBCHEM_MMFF94_ENERGY>
55.9161

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18336828714037917547
12032990 46 18336549407766782455
12390115 104 18128551379200630576
12954195 1 18198919024035010734
13027679 85 18339078306502247581
13140716 1 18193555795050999058
13862211 1 18337386136121132510
14614273 12 18043241345194448525
14787075 74 18115590498850586291
15196674 1 18335700567952765396
16945 1 18411422765189302183
193761 8 17978792311512410271
20510252 161 18341612594704348552
20671657 1 17836933661152853665
21029758 11 18338793528748368879
21041028 32 18339931514804173089
21061003 4 18339922727211115865
21267235 1 18334864938994894858
21339142 126 18272082803505145974
21501502 16 18050279276364086290
22182937 141 18127697024042483240
2297311 6 18340780290536039766
23402539 116 18272363200292273031
23557571 272 18411145722687400078
23558518 356 18191036598904813010
23559900 14 18337665314028571214
25610 137 18409449197757202286
2748010 2 18123457534579997823
283562 15 18409728435024472291
3250762 1 17767981839186310295
3312278 4 18334572413225113007
5104073 3 18267294340968414962
537710 114 18262244446532129788
68521 5 18411421691642604925
7364860 26 17907579482081304185
81228 2 18190197710218946673

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
7.96
3.06
0.72
5.93
3.38
-0.01
-2.62
0.65
-2.68
0.67
-0.27
0.07
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.739

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018882: Ethopabate

Structure for CHEM018882: Ethopabate