ContaminantDB: Showing structure for CHEM043102: Propanoic acid, 2-cyano-2-methyl-, methyl ester

10964510
  -OEChem-10101914543D

18 17  0     0  0  0  0  0  0999 V2000
    1.8115    0.4048    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -1.5992   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.0287    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.5018   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    1.3766    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.3777   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -0.3738   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.3573    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.3019    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    1.9717    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.7639    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    2.0719    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    2.0726   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    1.9731   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.7658   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.4340    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -0.9177   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.9178    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  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
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10964510

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.57
3 -0.56
4 0.26
7 0.66
8 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 4 5 6 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>
00A74E1E00000001

> <PUBCHEM_MMFF94_ENERGY>
15.1127

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059563724184052258
12423570 1 15697724782475168836
12897270 3 18187076243741347462
137420 1 9939087487494662545
14128692 85 18192437582855781527
21040471 1 17834113048259671780
23552423 10 18188778214985520574
24536 1 17770206168330744858
29004967 10 17968103053004106715
369184 2 16732987483574743120
5084963 1 18334576819951112520
5943 1 15336549579769779333

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.31
1.45
0.97
1.63
0.03
0
-1.11
0
-0.43
0
-0.25
0.52
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
321.695

> <PUBCHEM_SHAPE_VOLUME>
103

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043102: Propanoic acid, 2-cyano-2-methyl-, methyl ester

Structure for CHEM043102: Propanoic acid, 2-cyano-2-methyl-, methyl ester