SynCED: Showing structure for CHEM004315: N-Methylolacrylamide

13543
  -OEChem-09292116253D

14 13  0     0  0  0  0  0  0999 V2000
   -2.6425    0.0784    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    1.3526   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.6895   -0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -0.1658   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    0.1269   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.6607    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -0.0420    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.7694   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.9075   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -1.6979   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -1.7433    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -0.7244    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -0.6235    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    1.0374    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13543

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
13
12
1
11
7
4
10
6
2
8
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.37
11 0.15
12 0.4
13 0.15
14 0.15
2 -0.57
3 -0.73
4 0.58
5 0.62
6 -0.14
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000034E700000003

> <PUBCHEM_MMFF94_ENERGY>
5.8292

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 9439403510502891587
14390081 3 15626218017987529091
16714656 1 18412822465192878038
20096714 4 18269558402206652861
29004967 10 18113618975822782922
5460574 1 9439404644205459078

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
3.88
0.92
0.7
0.12
0.2
-0.03
-0.29
-0.64
-0.15
0.06
0.22
-0.01
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
232.779

> <PUBCHEM_SHAPE_VOLUME>
80.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM004315: N-Methylolacrylamide

Structure for CHEM004315: N-Methylolacrylamide