ContaminantDB: Showing structure for CHEM043226: ethyl 3-amino-2-cyanoprop-2-enoate

3614309
  -OEChem-10101914583D

18 17  0     0  0  0  0  0  0999 V2000
    1.3584   -0.1309   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    2.0086   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    0.5086    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -2.4779   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    0.3943    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.7564    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.7948   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    0.1031   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    0.8757    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -1.3199   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.0092   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    1.0097    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -0.3902    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.3911    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -1.3916   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    1.9585    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -0.4701    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    1.2221    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  3  0  0  0  0
  5  6  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
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3614309

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
10
2
9
6
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.49
16 0.15
17 0.4
18 0.4
2 -0.57
3 -0.9
4 -0.56
5 0.28
7 0.71
8 0.08
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0037266500000001

> <PUBCHEM_MMFF94_ENERGY>
14.609

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16845569794757298992
12932764 1 17458613528410960500
13690532 89 18410290311520821559
14325111 11 18410573963908924609
14993402 34 18408600340526445885
15310529 11 16515676698294000560
193761 8 18050567648979139973
20201158 50 18202285758488052814
20645476 183 17822877336752072078
207724 885 18408325488167908945
20871998 184 18200880693811725127
21040471 1 18410856572825527717
21501502 16 18194685001639352893
22082395 3 18410575050519800280
23235685 24 18341608187841101237
23402539 116 18272077258639089365
23552423 10 17973163121289487700
366044 4 18409729526273167459
528862 383 17897437303021656355

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
4.85
1.88
0.58
2.64
0.81
0
0.2
-0.01
-0.63
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.26

> <PUBCHEM_SHAPE_VOLUME>
110.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043226: ethyl 3-amino-2-cyanoprop-2-enoate

Structure for CHEM043226: ethyl 3-amino-2-cyanoprop-2-enoate