ContaminantDB: Showing structure for CHEM008048: Crufomate

9300
  -OEChem-10091909213D

37 37  0     1  0  0  0  0  0999 V2000
    0.1514    3.0175   -0.3744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -0.4878    0.3849 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.7153    0.6288    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190    0.4274    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -1.5285    1.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -1.0362   -1.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -0.3359   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -0.0733    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -0.7920    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -1.4596   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    0.8857   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    1.1948   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -1.0963    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.4399   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -0.8513    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    0.4161    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -1.9316   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.5822   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -0.9577    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -1.7288    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -0.0337    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -1.1892   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -2.4139   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172   -1.6335   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048    0.6144   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    1.7171    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    1.2451   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    2.0157   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -2.0922    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -1.6717    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -1.4128   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -2.1249   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -2.8855   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -1.4853   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    1.9795   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    2.3434   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.3322   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9300

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
59
35
55
1
31
72
57
25
23
74
51
62
69
37
17
36
67
81
38
20
46
79
40
41
34
30
76
56
78
18
10
24
44
54
21
47
28
52
68
70
27
64
8
14
63
60
50
16
48
43
45
7
32
80
6
71
22
66
39
61
33
29
77
65
3
26
5
19
49
15
58
4
73
53
12
13
75
42
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.08
17 0.27
18 0.28
2 1.51
28 0.15
29 0.15
3 -0.35
30 0.15
31 0.36
4 -0.55
5 -0.7
6 -0.9
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
4 7 9 10 11 hydrophobe
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000245400000002

> <PUBCHEM_MMFF94_ENERGY>
44.0085

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18409453578914040115
12553582 1 18408604743015903227
12616999 72 17989488541648862606
13533116 47 16343706487425944511
14252887 29 18343306976456083474
14289901 80 16271633594445398211
15342816 4 18335414668954349270
15375358 24 18334010635665842970
15848700 24 18342170059794583229
15848702 151 18131070433216698071
16945 1 18188198910160197977
1813 80 18410302410427974285
18186145 218 17894916213100555503
19141452 34 17988925561625519047
20281475 54 17846780706448966967
20374829 77 18341612564418349678
20645477 70 18272087175745079478
20871999 31 18263094227286590380
21029758 11 18409722989307036905
21524375 3 8718834197158274001
21618674 68 18412266134174651420
23402539 116 18338504305096651308
23557571 272 18409728422619852004
23559900 14 18340207401938546678
2748010 2 18336246990877800049
312423 11 18263090924794109410
3286 77 16701737147073936598
34934 24 18336258041754273568
5104073 3 18260261923903905577
537710 114 18187649141055732692
58051976 378 18408884070777770200
633830 44 18409166580541009903
7364860 26 18124311863726495577
81228 2 18263935340744559784
9709674 26 18411422829830050358

> <PUBCHEM_SHAPE_MULTIPOLES>
353.56
9.57
2.27
1.2
0.25
1.2
0.14
-2.32
1.4
-1.13
0.58
-0.33
-0.66
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.611

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008048: Crufomate

Structure for CHEM008048: Crufomate