ContaminantDB: Showing structure for CHEM026385: Convicine

88000
  -OEChem-10181902483D

36 37  0     1  0  0  0  0  0999 V2000
    1.1472    0.8530   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -0.7436   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -1.9850   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    0.5909    1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653   -2.7825   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    3.4507    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -2.5119    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    0.6531    1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    1.1802   -0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -0.9451    0.7501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    1.8073   -1.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.1825    0.3158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4197    0.2857    0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7587   -1.4970   -0.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2206    1.2030    0.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6604   -0.4668   -0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5653    2.6665    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -0.3752   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    0.8603   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.3836    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    0.3226    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.4471    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    0.4521   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.5481   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.1157    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -0.5527    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    2.8300   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    3.0167    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -1.7520    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    0.4532    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -2.7570    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    3.1268   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    2.1210   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.6057    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    2.7238   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    1.5908   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88000

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.49
11 -0.9
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.09
19 0.21
2 -0.36
20 0.62
21 0.69
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.37
34 0.37
35 0.4
36 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.57
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 12 13 14 15 16 rings
6 9 10 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
17

> <PUBCHEM_CONFORMER_ID>
000157C000000001

> <PUBCHEM_MMFF94_ENERGY>
61.27

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187086182348580163
10608611 8 18408880741645229557
12251169 10 18410013251675487197
12633257 1 18335413590785345297
13140716 1 18336826523356618201
14223421 5 18263923400592493238
14341114 176 18411708668292872601
14790565 3 18121507010139350780
14866123 147 16321187084233938419
15219456 202 18409726240217036646
15653759 3 18113335288816582493
1601671 61 18411420639966422124
16945 1 18409439271998156190
17804303 29 18334582304229003223
1813 80 16732707159601782591
18219364 16 18335687339163765837
18785283 64 18263086663955073008
19049666 15 18046058255440809535
21041028 32 18269837510730587148
21501502 16 18341047535885295375
23559900 14 18412543206266506131
2748010 2 18268694062040631750
3472631 163 14836110062037721545
474 4 18342454871929214923
49207404 50 18264495168177096547
5104073 3 18410575097743602275
7097593 13 18335410275377002306
7364860 26 18411703205326567564
8809292 202 18261956249989869674
9709674 26 18410858797566378735

> <PUBCHEM_SHAPE_MULTIPOLES>
370.27
8.15
2.92
0.96
3.28
0.76
0.1
0.49
-2.87
-1.92
-0.08
0.38
0.19
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.439

> <PUBCHEM_SHAPE_VOLUME>
204

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026385: Convicine

Structure for CHEM026385: Convicine