ContaminantDB: Showing structure for CHEM018046: 2-Cyanoethyl prop-2-enoate

7825
  -OEChem-10091913073D

16 15  0     0  0  0  0  0  0999 V2000
    0.0917    0.1113   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.2435    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -1.3791    0.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    1.1702   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    0.8364   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    0.2886    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.4020    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -0.8931   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -0.9759   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    1.2978    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    2.1007   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    0.7072   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    1.6668   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -1.6864   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.8439   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -0.1999    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  3  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7825

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
33
31
30
20
38
42
3
13
19
5
35
24
16
28
39
40
34
2
32
37
12
18
4
36
11
29
25
9
10
21
26
7
6
27
8
22
23
15
14
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
14 0.15
15 0.15
16 0.15
2 -0.57
3 -0.56
4 0.28
5 0.2
6 0.71
7 0.36
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001E9100000001

> <PUBCHEM_MMFF94_ENERGY>
9.4972

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337099172460554105
12932741 1 18336250280600995037
12932764 1 17022895723018379085
14325111 11 18409448068286415428
20201158 50 18341048523617075087
20281407 28 18410015399064300058
20653085 51 8213602024711018727
21293036 1 14273748360074380387
23552423 10 18113620083892755205
29004967 10 17917144984145304308
305870 269 11815903322876678572

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
5.63
1.38
0.71
0.37
0.04
0
2.46
-0.16
-0.33
-0.16
-0.03
-0.04
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.417

> <PUBCHEM_SHAPE_VOLUME>
102.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018046: 2-Cyanoethyl prop-2-enoate

Structure for CHEM018046: 2-Cyanoethyl prop-2-enoate