ContaminantDB: Showing structure for CHEM004502: Bicyclo[2.2.1]heptane-2-carbonitrile,

206594
  -OEChem-10091907433D

28 29  0     1  0  0  0  0  0999 V2000
   -0.6715    2.6030    0.5070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    0.1005   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -1.7435    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -0.6092    0.4476 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -1.8758   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    0.0482   -0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.6649   -0.2774 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6015   -0.3179    0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1524    1.0721    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.6941   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5567    0.6838   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    1.4242   -0.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2216    0.0951    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.3544   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -0.6394    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.4575   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    2.7055   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -1.0485    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    1.5586    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    1.0727    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -1.3453   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.9591   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    0.6949   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    1.3694   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.9612   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -0.4384   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0996    0.2052    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -1.4759   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  2  3  0  0  0
  5 14  3  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
206594

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
21
67
54
65
66
27
22
49
40
61
56
68
15
62
59
69
33
55
39
30
25
63
14
9
46
64
20
48
18
7
3
12
57
38
8
13
37
58
36
26
53
28
24
50
19
51
29
32
35
60
23
52
45
47
34
44
4
43
41
2
42
11
5
31
6
17
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.2
12 0.35
13 0.33
14 0.36
15 0.78
16 0.3
2 -0.09
25 0.37
3 -0.57
4 -0.51
5 -0.56
6 -0.73
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
7 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0003270200000001

> <PUBCHEM_MMFF94_ENERGY>
38.1025

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408321116049242821
116883 192 18341336574098908853
11806522 49 18408887322168084130
12251169 10 12679172812824784419
13134695 92 18201995577407209957
13296908 3 18338238275212844179
13571099 22 18409168839635538313
14115302 16 17967541176697888670
15848700 24 18412536613665708685
16752209 62 18188763942914496257
16945 1 18191610707658126800
18186145 218 17530676641392173519
200 152 18202843240794865431
20645477 70 18412545426870294783
21501502 16 18339938017332100024
21501925 9 18343300353853883234
221357 26 18335692841887134861
221490 88 18117850012488864811
22854114 59 9511466632543505135
23402539 116 18340201869450892253
23419403 2 18195782164574509580
23559900 14 18336264630503286792
3286 77 17775562031066471280
347723 3 15357978937215440010
4047638 21 8214140772428774838
522135 26 18409167735939700183
5374978 207 11023836076219568927
633830 44 17458340888166348359
7364860 26 18340768251595230152
9709674 26 18118403084492408395
9971528 1 18340760524796005777

> <PUBCHEM_SHAPE_MULTIPOLES>
304.46
8.38
2.07
0.93
9.12
0.81
0.02
-5.29
1.45
-0.95
-0.22
-0.35
0.14
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.263

> <PUBCHEM_SHAPE_VOLUME>
176.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004502: Bicyclo[2.2.1]heptane-2-carbonitrile,

Structure for CHEM004502: Bicyclo[2.2.1]heptane-2-carbonitrile,