ContaminantDB: Showing structure for CHEM007983: Fenoprop methyl ester

92213
  -OEChem-10091916363D

25 25  0     1  0  0  0  0  0999 V2000
    1.2495    3.1447   -0.2614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -3.0003    0.0926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -0.8825    0.4116 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.9514   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.7112    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -0.5524   -1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    0.5794    0.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4978    0.5309   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    1.8486    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -0.2779   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    1.4461   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.8357   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.9898    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -0.3794    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -1.5594    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -0.0082    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    1.6302    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    2.4769    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    2.4448    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -1.5468   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    1.7033    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -2.4722   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -1.0272   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   -1.8325    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92213

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
31
35
54
44
48
37
56
9
28
49
29
43
17
55
23
15
52
38
4
53
2
34
14
41
36
19
45
3
30
6
27
39
32
7
46
13
10
25
20
21
5
16
24
12
42
8
22
11
40
47
33
26
18
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.66
11 0.18
12 -0.15
13 0.18
14 -0.15
15 0.18
16 0.28
2 -0.18
21 0.15
22 0.15
3 -0.18
4 -0.36
5 -0.43
6 -0.57
7 0.34
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 6 acceptor
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001683500000001

> <PUBCHEM_MMFF94_ENERGY>
39.6029

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18408604772916916442
12032990 46 18410012096661691430
12251169 10 18272090478611463343
12553582 1 18192717730809066210
13140716 1 18124590048900292570
13862211 1 18408600332601617218
14178342 30 18269271270694827128
14251717 144 18408603694874830894
14252887 29 18060143107204847230
14787075 74 17702652414802483416
15375462 189 18059572533563032611
16945 1 18410855503252044604
19050596 39 18343588442827067817
200 152 18343011203717808765
20028762 73 18200871902156835806
20281475 54 18262243201144659430
20559304 39 18341899622873617900
20645477 70 18188766283771834311
20871998 22 18268716017597132598
21267235 1 18412271627189967934
21501925 9 18410853256999875624
221490 88 18189622819998265618
22445834 79 18342459218509984263
2255824 54 18337397165871091636
22959321 4 18338236067357034865
23402539 116 18187923907762525266
23559900 14 18337383933171739785
23598288 3 17918274255828724213
26918003 58 18408882954022976347
2748010 2 18196081145547209908
3286 77 18261111910711008085
33824 294 18335701701566045507
34934 24 18193272983980724048
5104073 3 18413108355195665633
7097593 13 18270129993723957713
7364860 26 18338800142734585324
7832392 63 18196379121466940521
8809292 202 18041565848393146251
9709674 26 18335990830528100451

> <PUBCHEM_SHAPE_MULTIPOLES>
317.27
7.83
2.86
0.85
3.94
0.59
0.04
-4.42
-1.15
-1.25
-0.05
0.46
0.07
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.094

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007983: Fenoprop methyl ester

Structure for CHEM007983: Fenoprop methyl ester