ContaminantDB: Showing structure for CHEM020900: Dinitrosocaffeidine

126866
  -OEChem-10091915433D

26 26  0     0  0  0  0  0  0999 V2000
   -0.9854   -0.2833    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -2.9646    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -0.8594   -2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    2.1042    0.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.8052   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.5424   -0.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -0.6530    0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -1.8595    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.2974   -1.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.7729    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4293   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    2.5337   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -0.0865    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    2.9406    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -1.0057   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -1.5086    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    3.5708   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    3.9888    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.6593   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    2.7865    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.9524   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -1.0144    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2142   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -2.4647   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -1.0135    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -1.6997    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126866

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
29
53
40
14
59
58
38
13
6
34
54
42
12
9
52
61
50
26
57
10
30
39
51
47
22
49
7
44
43
19
20
27
17
46
33
3
31
41
8
24
2
48
36
32
45
11
5
56
35
21
55
15
23
16
25
18
60
37
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.24
11 0.31
12 0.04
13 0.71
14 0.26
15 0.37
16 0.3
17 0.15
2 -0.16
3 -0.16
4 0.05
5 -0.29
6 -0.57
7 -0.18
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 6 12 cation
5 4 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001EF9200000001

> <PUBCHEM_MMFF94_ENERGY>
41.8946

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17560220488676489497
12423570 1 12744412193503828177
14817 1 13595595211990103361
15906896 17 17909833137204953229
16945 1 18193004728797371016
20344682 1 17173211280675344183
20645476 183 17033360715872349662
20871998 184 17692539905434313958
22112679 90 17703246090529823289
22802520 49 17967800657331543789
23388829 49 18411697677962100800
23419403 2 16677174044382093784
23598291 2 18058191547090181123
238 59 17690810751822971959
2748010 2 17187308179632970476
6338986 31 18196069084994576198
69090 78 17474661750747510896
77492 1 17559135356582908283
81228 2 17978210682756476112

> <PUBCHEM_SHAPE_MULTIPOLES>
281.78
3.82
3.09
1.32
0.26
1.04
0.24
-2.25
1.14
-0.91
-0.34
1.12
-0.31
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.548

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020900: Dinitrosocaffeidine

Structure for CHEM020900: Dinitrosocaffeidine