ContaminantDB: Showing structure for CHEM000908: (2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine

6509813
  -OEChem-10091903283D

28 29  0     1  0  0  0  0  0999 V2000
   -2.9283    0.5592    0.5841 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -2.5228    0.9373 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8326   -2.2667   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    1.4171   -0.3763 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9792   -1.9885   -0.1834 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3561    2.6478   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370    1.5130   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    2.2910    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    0.2609   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    0.6462   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.9966   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    0.0882   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.4135    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -0.7161   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -0.3907    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.9555    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    3.0348   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    3.4237    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.5457   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.2145   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    2.3290    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    2.9647    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -1.3878   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.2698   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    0.8633    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.1554   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.5709    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -1.5802    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  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  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6509813

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.33
10 -0.14
11 0.05
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.52
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.52
4 -0.84
5 0.84
6 0.37
7 0.51
8 0.23
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
5 1 4 6 8 9 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
006354F500000001

> <PUBCHEM_MMFF94_ENERGY>
58.556

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17703804591292836646
12500047 106 18199181781248988904
12507560 18 17414994639179253840
12553582 1 18334017224019210610
13538477 17 18260834795210472860
15001771 113 18116436023270792181
15279307 12 18115029572100730386
15309172 13 18120944905819239353
15669948 3 18409175393671379156
16752209 62 18262787472390929005
16945 1 18340202994727282780
18522851 12 18040724640783636018
19049666 15 17344356549012548596
19422 9 17750531584789244192
20361792 2 17458622307081566124
20442098 301 18410858763269320226
21634736 98 18115321084542612300
21731516 1 18114179765418184344
22112679 90 18260271836894113340
23184049 29 18339637944656172912
232386 152 18408041810252523820
23402539 116 18201992202010990285
23419403 2 17259562457060353693
23500284 5 18261958560545060163
23526113 38 17273714065315749180
23532345 11 18339626915322367760
23557571 272 18269827765512765104
23559900 14 17986392197142034726
23598291 2 18114758083023197084
23598294 1 18267605639316878359
257057 1 18054215798801070663
427121 178 17485114915489135985
465052 167 17824007596472642129
568465 68 17346877836871143670
5706482 22 18197213655488088913
58807428 26 18051144592331690041
6338986 31 18054216898233824095
6992083 37 18188214191137281724
74978 22 18408882923573375732
77492 1 17895202060586257372
81228 2 18412256255459629225
90525 40 18043253439859192352

> <PUBCHEM_SHAPE_MULTIPOLES>
311.42
5.81
2.6
1.27
3.18
0.8
-0.15
1.05
-0.79
-3.15
0.11
0.57
0.04
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.904

> <PUBCHEM_SHAPE_VOLUME>
179.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000908: (2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine

Structure for CHEM000908: (2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine