ContaminantDB: Showing structure for CHEM007968: MCPA methyl ester

17089
  -OEChem-10091916363D

25 25  0     0  0  0  0  0  0999 V2000
    4.9727    0.4438   -0.6730 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.0484    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    0.8498   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -1.0307    0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -1.0622    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.0520    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.9417   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.2866    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -2.3913   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    0.2930   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.4071    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    0.7627    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    0.0642    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    0.3152   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.8091   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    2.1614    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -3.1642   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -2.7175    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.3330   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    1.7191    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.9164   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    2.3750    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -0.6269   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767    1.0353   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    0.1697    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  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>
17089

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
49
36
44
8
33
43
6
51
52
28
38
29
11
42
17
7
20
22
2
12
48
47
27
16
53
41
45
25
13
18
35
5
21
26
10
24
15
19
39
37
14
9
30
23
4
32
3
46
34
31
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.18
11 -0.15
12 0.34
13 0.66
14 0.28
15 0.15
16 0.15
2 -0.36
22 0.15
3 -0.43
4 -0.57
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 acceptor
6 5 6 7 8 10 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>
1

> <PUBCHEM_CONFORMER_ID>
000042C100000001

> <PUBCHEM_MMFF94_ENERGY>
35.7955

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18343300384013664784
11471102 20 18412543193391926284
14251717 144 18342174440566415942
14415576 193 18334577940547576653
14576447 43 17989480827222921975
14911166 2 18343028804762955956
14993402 34 18271813423556981444
15048467 5 14923951171874035796
16945 1 18271263680870666560
18186145 218 18201445804217799984
187816 3 18060144245434256672
200 152 17917710193198957785
20201158 50 18410575054930825259
20279233 1 18261114067217016403
20606313 2 18410572881603585248
20645477 56 17967812735217507629
20645477 70 18341611460754276863
20871999 31 18335414716847868575
21119208 17 18060137643520961565
21501502 16 18122626054660495953
21637258 2 15195286370443144316
22713019 99 17988933262512150886
231179 274 17822006501867186884
23402539 116 17458341965849393566
23402655 69 18341328907851330245
23557571 272 17749117716131137883
25 1 18409730642569084003
2748010 2 17912094047139937680
2871803 45 18341613685320216405
3060560 45 18413385436652765102
3071541 37 18335141956090737030
366044 4 18410012156754388282
4072396 5 18336250268296153738
42 15 10735876183933009405
4990 188 17918280852539450468
58051976 378 18342178855945614742
81539 233 18186801357556062274
8272917 22 18129947750499011559

> <PUBCHEM_SHAPE_MULTIPOLES>
272.38
9.04
1.63
0.81
6.29
0.81
-0.03
-2.1
-3.07
-0.66
0.06
0.1
-0.06
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.666

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007968: MCPA methyl ester

Structure for CHEM007968: MCPA methyl ester