ContaminantDB: Showing structure for CHEM011006: N-Vinylcaprolactam

75227
  -OEChem-10091910083D

23 23  0     0  0  0  0  0  0999 V2000
    0.5450    2.3338   -0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0825    0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.1862   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.8166   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.2914   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.1537    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    1.1844    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626    1.2623    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.0530   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -1.0510   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.3147    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.7393   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -2.8692    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -1.8086   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    0.6114   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    0.4179   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.9020    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.8607    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    0.8868    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    2.2045    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    1.0072   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -0.9890   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -2.0249   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75227

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
10
7
8
9
13
1
4
3
11
12
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.3
2 -0.47
21 0.15
22 0.15
23 0.15
6 0.3
7 0.06
8 0.57
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
7 2 3 4 5 6 7 8 rings

> <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>
000125DB00000002

> <PUBCHEM_MMFF94_ENERGY>
25.5917

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18408326596527862679
12423570 1 13796351866156468891
12897270 3 18339078164425351078
14128692 85 18341334503840094117
16714656 1 18339364041579957714
16945 1 18194964264728862087
18185500 45 18336254648651046867
21040471 1 18122898729248931273
22802520 49 18057055613770957142
23552423 10 18191302886687137423
241688 4 18410853243941030553
2748010 2 18410568513373672061
29004967 10 15841262662822398930
5084963 1 18272368723952297459
66348 1 18339073787790444259

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.2
2.08
0.77
1.15
0.48
0.04
-0.83
-0.66
-0.27
-0.05
-0.02
-0.08
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.101

> <PUBCHEM_SHAPE_VOLUME>
116.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011006: N-Vinylcaprolactam

Structure for CHEM011006: N-Vinylcaprolactam