ContaminantDB: Showing structure for CHEM045414: hexahydro-4,7-methano-1H-indenyl acrylate

3037072
  -OEChem-10101916233D

31 33  0     1  0  0  0  0  0999 V2000
    1.7301   -0.9705   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    1.2206   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    1.0921   -0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4575    0.0686    0.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8787   -0.0892    0.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6293   -0.7504    0.8273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4048    0.2989   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    2.1126    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    1.2971    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -0.9323   -0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3660   -2.1507    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.2499   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    0.1787   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.0520    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934    0.9262    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    1.5584   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    0.5788    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.7073    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.7030    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.5522   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    0.9208   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    2.9514   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    2.5180    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.2631    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    1.7376    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.7060   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -2.9885    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -3.1778   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.0207    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682    0.7562    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    1.9052    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037072

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.42
11 -0.29
12 -0.29
13 0.71
14 -0.14
15 -0.3
2 -0.57
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
5 4 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
002E579000000001

> <PUBCHEM_MMFF94_ENERGY>
46.5605

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.381

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342458140831941128
11132069 177 18408892819304333785
11769659 78 12252774537441756905
12077114 3 17676475117087176068
12251169 10 18187368744141797264
13024252 1 14418127426967714591
13380535 76 18410575067557439599
13571099 52 18199472073440052589
13581323 91 17821452360928573882
13764800 53 18412555313784309234
14144814 61 18334010571446983728
14614273 12 18260824848451168533
15061688 2 17605537874159063861
15309172 13 18335422335349328522
15775835 57 17917428692104277128
16945 1 18334306344185368839
17846911 113 18411136926683918393
18186145 218 18200035019304130972
200 152 18339911710477739583
20281407 28 8070024471893098870
20510252 161 18343587343088586849
20525323 117 18412544340074484327
20645477 56 18412266151254118264
20871998 184 18269845366078202063
21339142 149 18059565919028404327
21524375 3 18341328907518988223
2306618 200 18040422304939661885
23402539 116 18341040913246146255
23500284 214 18343869904892541856
23557571 272 18129952315674869654
23559900 14 18202002123770169280
257057 1 17475509955006828886
27216 239 18409731793710016448
2748010 2 18046355127927965463
305870 269 18192429667051667810
369184 2 16877946048671845317
5706482 22 18410005529118853083
5939293 188 16251100910318028873
6333449 129 18410853295496455523
69090 78 18409725170780787799
7097593 13 18041270007462629722
7364860 26 17910960136433753519
81228 2 18192999437471729619
90316 7 17749383759011266700

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.22
2.07
0.94
8.15
0.56
0.07
-2.75
-1.17
-1
-0.08
-0.37
-0.08
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.59

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045414: hexahydro-4,7-methano-1H-indenyl acrylate

Structure for CHEM045414: hexahydro-4,7-methano-1H-indenyl acrylate