ContaminantDB: Showing structure for CHEM057407: N,N-Diisopropylmethanesulfonamide

284325
  -OEChem-09172606123D

28 27  0     0  0  0  0  0  0999 V2000
   -1.4266    0.3440   -0.0124 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.7829   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.8461    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    0.0350   -0.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.1311   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -1.2917    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    1.0237   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    1.0734    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -2.2711   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.8067    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.6991   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.1014   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -1.2597    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    1.8902   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.1291   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    1.0024   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    1.0829    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.9660    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.2215    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -3.2461   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.4267   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.8974   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -1.0857    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -2.6878    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -2.1520    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    1.4304   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    1.8558   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.6076   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
284325

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.33
11 0.11
2 -0.65
3 -0.65
4 -0.85
5 0.36
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 5 7 8 hydrophobe
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000456A500000001

> <PUBCHEM_MMFF94_ENERGY>
27.3146

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11475285203448782008
14817 1 10861691559705216658
15775835 57 18410285947554714312
16945 1 18118389877008549815
20653091 64 18120936096846135385
21040471 1 18337382863587531420
21922407 69 16445587432049448752
23235685 24 18263939889109248537
5084963 1 18409162242444478360
54338 74 17040323274397146498

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
2.69
2.29
1.43
0.5
0.97
0.27
-1.27
-0.42
-0.42
-0.35
-0.21
0
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.528

> <PUBCHEM_SHAPE_VOLUME>
140.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM057407: N,N-Diisopropylmethanesulfonamide

Structure for CHEM057407: N,N-Diisopropylmethanesulfonamide