Cannabis Compound Database: Showing structure for CDB006236 (Aldicarb)

5353395
  -OEChem-12292200143D

26 25  0     0  0  0  0  0  0999 V2000
    3.2918    0.9884    0.6210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.1481    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -0.0433   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -0.2491   -0.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    0.0536    0.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.4638    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -0.4571   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -1.7406    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -0.3447    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    2.2734   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.0466   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    0.1780    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -1.3856   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.3521   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.4027   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -1.7622    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -1.8566    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -2.6248    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -0.3491    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    2.2907   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    3.2403    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    2.2029    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.0411    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.1635   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    1.1199    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912   -0.6539    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353395

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
111
96
62
52
67
38
91
2
93
102
92
5
77
97
48
108
30
90
12
94
106
45
81
55
75
100
99
29
70
69
66
46
53
98
4
107
79
84
34
27
78
22
50
73
51
89
3
71
95
20
104
109
57
61
6
13
32
103
24
47
60
88
86
82
44
28
17
33
58
68
23
59
76
54
80
110
25
74
49
8
83
10
64
19
43
85
101
87
56
15
16
42
112
39
36
11
21
65
72
9
7
31
41
37
40
18
35
63
14
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
10 0.23
11 0.78
12 0.3
19 0.06
2 -0.09
23 0.37
3 -0.57
4 -0.51
5 -0.73
6 0.29
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051AFB300000001

> <PUBCHEM_MMFF94_ENERGY>
20.0473

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
12616999 72 17060345149084145612
12932764 1 18260545623610241319
14344429 50 18408324376383068606
177051 138 12685083791641238145
17834072 33 18270959154852009471
18186145 218 18412827975604270207
190213 19 17632297861186065947
20279233 1 18113620105399292435
20523700 14 16200152122666658477
20606313 2 18412263969163130432
20645476 183 16988562467476625605
20645477 70 18342738485852912671
22485316 2 18408319995516634587
3060560 45 18060147539689919622
3248919 1 17560797732022276919
449060 62 18341332292327958856
522135 26 18411984637306158379
5374978 207 14707208833788491493

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
7.87
1.49
1.08
9.71
0.59
0.37
0.55
-0.7
-2.17
-0.11
-0.28
-0.14
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.327

> <PUBCHEM_SHAPE_VOLUME>
148.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006236 (Aldicarb)

Structure for CDB006236 (Aldicarb)