ContaminantDB: Showing structure for CHEM000913: 2-(Nitromethylidene)-1,3-thiazolidine

5936028
  -OEChem-10091903293D

15 15  0     0  0  0  0  0  0999 V2000
    0.5736   -1.2793   -0.1846 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -0.1726   -1.1222 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3713   -0.4395    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.1377    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.0669    0.0120 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7329    0.3586   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -1.1063    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.4531    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    0.9814    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.6941    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.4740   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.8021   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.3329    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.1478    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    2.0086    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
5936028

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
14 0.4
15 0.15
2 -0.52
3 -0.52
4 -0.87
5 0.84
6 0.37
7 0.23
8 0.2
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005A939C00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0215

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18334011679221589452
12932741 1 17749106690369827302
12932764 1 17917712396306248984
14325111 11 18411138039222846788
20201158 50 18261109638689256123
21040471 1 18339642355909072932
23552423 10 18191030006214266694
29004967 10 18334862709837815912
3248919 1 18113615672982564552
5084963 1 17989478619773144818

> <PUBCHEM_SHAPE_MULTIPOLES>
167.36
3.9
1.27
0.81
0.28
0.12
-0.02
0.32
-0.03
-0.49
0.02
0.46
0.1
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.007

> <PUBCHEM_SHAPE_VOLUME>
103.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000913: 2-(Nitromethylidene)-1,3-thiazolidine

Structure for CHEM000913: 2-(Nitromethylidene)-1,3-thiazolidine