ContaminantDB: Showing structure for CHEM016628: Chlorphenesin carbamate

2724
  -OEChem-10111921363D

28 28  0     1  0  0  0  0  0999 V2000
    6.1782    1.0943    0.4923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9804   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.7535   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.2251    0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    1.7231   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521   -0.1214    0.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -0.6213   -0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2827   -0.0172   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    0.3755   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -0.4965   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.7358   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.2420    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    1.2286   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.7493    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    0.4862    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    0.5632    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.9940    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    0.8856    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    0.2424   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.6713   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.2649    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -2.3699   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    1.3316   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -2.2045    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    2.1900   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -1.3388    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0768   -1.0816    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683    0.3119    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
66
73
22
29
58
80
76
28
78
94
67
30
97
55
15
50
53
103
79
45
90
34
43
4
68
25
88
71
48
63
42
10
83
35
100
72
77
56
86
11
21
14
38
85
2
19
81
60
18
39
92
84
13
33
101
98
9
70
102
65
5
6
91
8
96
37
99
46
17
74
20
49
44
16
32
51
62
7
75
89
47
24
59
3
23
27
61
31
12
57
41
95
93
40
82
54
69
87
26
64
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.78
2 -0.36
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.68
4 -0.43
5 -0.57
6 -0.8
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 donor
6 10 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>
2

> <PUBCHEM_CONFORMER_ID>
00000AA400000001

> <PUBCHEM_MMFF94_ENERGY>
40.3653

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18272934938064915932
10354089 29 18260550035053168592
10688039 33 17385722473978099573
11089746 13 18059567018745987660
11724838 91 18337109068102120863
117890 112 18413108333984656865
12107183 9 17539963975530623473
12236239 1 18413105078626117770
12251169 10 18260266360768379014
12596602 18 18113617863584749809
12714333 28 15769775766974893400
13167372 99 18340488854871105001
13288520 33 10809338936651313863
13533116 47 17060061385296574406
13668630 136 8358260353871585744
13964095 4 10375880662725564275
14251752 14 11167953428700407659
14252887 29 16153705393193140730
14341114 176 18259988149956133754
15048467 5 18343580763678905936
15183329 4 11023837145661118371
15188451 53 16081661088221701779
15242439 84 13542463180793552510
15501527 16 18344145903791153029
17834076 25 17489588965255731872
18222031 100 13551479176495055319
19050596 39 18187925122900776822
19784866 240 10665221528024624912
20281389 69 18341892995934246256
20645477 56 18131912671855534559
20767249 213 18202563994626652121
212847 35 18202842141399211066
221357 26 12319742448957273170
22224240 67 17095520743019473472
23402539 116 18060129951339990709
23402655 69 18341889727759331734
23559900 14 17417820534613476782
26918003 58 17312823792199017360
2767999 5 18060415807368128265
2871803 45 11527952253059366006
29717793 49 8502379948994895706
300161 21 18272644662684385078
33382 64 14274002296523039256
351380 3 11169916095457816641
3545911 37 18341897394085972910
42 15 17530685389950372695
42788 4 18408886226487174057
465052 167 11602833375730321409
5104073 3 18115860966485046234
5374978 207 18333449828822084808
542803 24 17775281668523063868
59682541 35 18340493365557093267
8272917 22 18410012100988787974

> <PUBCHEM_SHAPE_MULTIPOLES>
302.68
14.71
1.39
0.83
10.16
0
-0.01
-5.28
4.21
-0.2
-0.09
-0.15
0.06
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
608

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016628: Chlorphenesin carbamate

Structure for CHEM016628: Chlorphenesin carbamate