ContaminantDB: Showing structure for CHEM011149: 2-Propenoic acid, 2-carboxyethyl ester

90558
  -OEChem-10091912233D

18 17  0     0  0  0  0  0  0999 V2000
    0.3660   -0.1218    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    1.0384    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    0.5060   -1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.2984   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -0.8936    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -1.2419    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.2744   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.2916   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    0.9652    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.0633    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.7454    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.6119    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -1.5140   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -2.0923    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    1.8001    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.7909    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260    1.9865    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    0.2465   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90558

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.3
15 0.15
16 0.5
17 0.15
18 0.15
2 -0.65
3 -0.57
4 -0.57
5 0.06
6 0.28
7 0.66
8 0.71
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000161BE00000001

> <PUBCHEM_MMFF94_ENERGY>
11.2435

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18411987974332554880
10857977 72 16660939806959011045
12897270 3 14620794911619911491
12932764 1 17821728299539719146
14325111 11 18411420613452722491
14390081 3 18410291432148498769
15310529 11 17703790323290101151
15775835 57 17967247602692634833
20211469 26 11674880017691165777
20645464 45 18259984881248839531
20653085 51 18129670686173989499
20828058 19 8646765582497638321
305870 269 17313369107227770130
3248919 1 18343291561544339762

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
5.83
1.32
0.83
1.47
0.17
0.14
-2.5
-0.12
0.1
-0.02
-0.39
-0.07
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.547

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011149: 2-Propenoic acid, 2-carboxyethyl ester

Structure for CHEM011149: 2-Propenoic acid, 2-carboxyethyl ester