ContaminantDB: Showing structure for CHEM044055: ecgonine ethyl ester

14808811
  -OEChem-10101915273D

34 35  0     1  0  0  0  0  0999 V2000
   -0.4874   -2.7990   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    0.3576   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -1.5639    0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    1.0521   -0.7893 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4479    0.9280   -0.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6371    0.2074    0.0224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131   -0.4586   -0.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8252    1.0252    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.5420    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.2545   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -1.6045   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2011    2.4344   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.6443    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.3030    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.4750   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.7227   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.3873   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -0.5094   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    2.0658    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713    0.4365    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -0.3137    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.3488    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.9387    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -1.4429   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.8237    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    2.4707   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    3.0211   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    2.9357    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -3.4911   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.3541    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.6364   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    1.4647   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293    1.4476   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    2.4216   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  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
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14808811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
112
92
103
72
3
29
56
124
80
83
91
51
42
12
65
123
37
23
119
8
35
14
87
41
40
104
48
7
106
102
67
4
39
113
15
120
64
26
95
105
121
31
59
9
22
68
47
66
38
101
45
94
78
118
110
27
6
117
5
16
88
33
74
18
54
24
77
52
75
116
115
32
96
36
107
53
44
17
43
79
57
98
97
62
30
69
122
25
10
85
108
50
82
19
81
99
20
71
111
49
34
11
76
55
70
2
84
63
86
13
58
114
90
100
93
28
21
109
61
60
89
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
11 0.28
12 0.27
13 0.66
14 0.28
2 -0.43
29 0.4
3 -0.57
4 -0.81
5 0.27
6 0.27
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 cation
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00E1F6EB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.954

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18340769359701898360
12173636 292 17917439691658135656
12403814 3 18261113014702362321
12423570 1 12853425000901659919
12932764 1 18262246512543202666
13024252 1 16298383595588775057
14614273 12 18411699889406138799
14648413 74 17831298302760911908
15309172 13 18339933635884722354
15534591 1 16987733289748972569
15669948 3 18268984448837468358
15775835 57 18409452474912318136
16945 1 18265879410477614931
18186145 218 18272661117147259740
20449540 30 18342740740668551464
20510252 161 18272937136782171123
20525323 117 18040714762000048476
20645477 56 18271249417236939968
22802520 49 17058958583591428550
2306618 200 18413107251468399056
23236772 104 18187642556728176986
23402539 116 18129093601304356055
23419403 2 15686099740987976607
23557571 272 17843697800920857526
23559900 14 18060421335871882824
2748010 2 18192718851468197325
369184 2 18041563525084292553
6333449 129 18272372018144617174
81228 2 18125162881520980634

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
5.44
2.28
1.09
7.37
0.53
-0.32
-2.49
0.21
-0.82
0.63
-0.55
-0.25
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.642

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044055: ecgonine ethyl ester

Structure for CHEM044055: ecgonine ethyl ester