ContaminantDB: Showing structure for CHEM043493: 2-chloro-3-(phenylsulphonyl)acrylonitrile

6504547
  -OEChem-10101915063D

20 20  0     0  0  0  0  0  0999 V2000
    3.2170    1.4543   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.0087   -0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.7286   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.7332    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -2.0488    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.2479   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.0552    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -0.0578   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -0.3484    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -0.6636    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -0.6662   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -0.9691   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -0.1619    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -1.2016    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    0.1671    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    0.1632   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -1.3505    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -0.9011    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.9058   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -1.4436   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 14  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6504547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.14
10 -0.15
11 -0.15
12 -0.15
13 0.2
14 0.49
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 1.33
20 0.15
3 -0.65
4 -0.65
5 -0.56
6 -0.01
7 -0.15
8 -0.15
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0063406300000001

> <PUBCHEM_MMFF94_ENERGY>
20.5283

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16370728131812016582
11127187 94 17167865248961775875
11132069 177 13973964315970120067
11137873 295 18260548896554629727
11543360 7 15575009368126290478
11769659 78 18343299271020977632
12032990 46 18187367622997174906
12186901 62 15646770081392933563
122479 349 10087340245495355766
12251169 10 15985101911860056138
12932764 1 17846499270000588864
13296908 3 18113335314691855318
13581323 91 15913333524103838581
13705890 14 17894631482733709196
14252887 29 18187930628901267864
15375462 189 18060142093180926816
16945 1 18266459982787691052
1813 80 18269292208908198252
18186145 218 16225769614154681284
19422 9 18202006529346448322
200 152 18412538791045374506
20279233 1 17604143821826069512
20281475 54 18342174509359726175
20361792 2 18412823590321361285
20645477 70 18336537278852991846
20671657 53 18113339674379086014
20711985 344 17824811261451114388
20871999 31 16732988604450476695
21061003 4 18334020479778279979
22485316 2 18412543245026511851
23382010 3 13695881353979415108
23403322 49 18040996185579907882
23526113 38 18115013203774805745
23557571 272 17168137979179493452
23559900 14 17240473703015526984
27216 239 12031490099810974791
77492 1 17703515496806681037
90316 7 16988571177707160393

> <PUBCHEM_SHAPE_MULTIPOLES>
277.11
7.54
1.68
1.21
2.13
0.05
0
-4.19
0
1.91
0
-1.06
0.17
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.619

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043493: 2-chloro-3-(phenylsulphonyl)acrylonitrile

Structure for CHEM043493: 2-chloro-3-(phenylsulphonyl)acrylonitrile