Cannabis Compound Database: Showing structure for CDB005015 (Dihydrozeatin)

439631
  -OEChem-03122012133D

31 32  0     1  0  0  0  0  0999 V2000
    4.7842   -0.8994    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.0500   -0.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.7999   -0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -1.7880   -0.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    1.0701    0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.3040    0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.7636   -0.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8973   -0.1813   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.9529   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    0.0432    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    1.5087   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.4670   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.4364   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    0.0066    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    2.1321    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -2.1180    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.5165    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -0.9060   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    0.4080   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.5918    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -1.6155   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.7693    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -0.4736    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    2.1011   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    0.8185   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    2.1967    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    0.9485   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    2.4482   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -1.3138    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    3.1609    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -3.1813    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439631

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
12 0.41
13 -0.15
14 0.48
15 0.04
16 0.47
2 -0.87
27 0.4
28 0.27
29 0.4
3 0.03
30 0.15
31 0.15
4 -0.62
5 -0.57
6 -0.57
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 donor
1 3 donor
3 2 4 12 cation
3 3 5 15 cation
3 4 6 16 cation
5 3 5 13 14 15 rings
6 4 6 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0006B54F00000001

> <PUBCHEM_MMFF94_ENERGY>
27.79

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.987

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18271813405918267492
11132069 177 18411987935978237325
11265709 11 17910111649034694239
11543360 7 15554153797126351709
12107183 9 17901939752182893048
12173636 292 18340491058679496661
122479 349 18272371927802669517
12251169 10 18334571318145544102
13167823 11 18259983786570327354
13675066 3 16805322171706870204
13897977 58 18336834190052836596
14420673 8 18047187454490067610
1741750 31 18271529684900410321
1813 80 16661211322186650662
18186145 218 17845106085730828814
19050596 39 18333448742385159106
20432913 95 15647050482316298224
20510252 161 18271536342279138747
20645477 56 18340215106909454469
20645477 70 16702034023934941662
21065198 48 18259981600452825666
22943178 12 17988094321738726806
23402539 116 18341886429409272855
23557571 272 17988660626129807671
23559900 14 18200603484359869430
5104073 3 18409452496497860160
573450 72 18334287678194236018
7097593 13 18115574942964265730
90316 7 17822009783185707101

> <PUBCHEM_SHAPE_MULTIPOLES>
298.5
9.45
2.02
0.95
7.49
0.14
0.12
2.33
1.86
-1.81
0.01
1.12
-0.1
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.142

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005015 (Dihydrozeatin)

Structure for CDB005015 (Dihydrozeatin)